
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge
# Structural Database, then it will include bibliographic, chemical,
# crystal, experimental, refinement or atomic coordinate data resulting
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_CSD_CIF_AQUNAD
_audit_creation_date 2016-07-22
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD AQUNAD
_database_code_depnum_ccdc_archive 'CCDC 1434245'
_chemical_formula_sum 'C25 H22 Cl1 N3 O2'
_chemical_formula_moiety
;
C25 H22 N3 O2 1+,Cl1 1-
;
_journal_coden_Cambridge 1678
_journal_volume 52
_journal_year 2016
_journal_page_first 303
_journal_name_full 'Chemistry of Heterocyclic Compounds '
loop_
_publ_author_name
"K.F.Suzdalev"
"N.I.Vikrischuk"
"K.A.Prikhodko"
"E.Yu.Shasheva"
"S.V.Kurbatov"
"S.K.Bogus"
"P.A.Galenko-Yaroshevsky"
_chemical_name_systematic
;
1-(4-methoxyphenyl)-9-(((4-methoxyphenyl)amino)methylene)-9H-imidazo[1,2-a]ind
ol-1-ium chloride
;
_cell_volume   2106.229
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.362
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 120
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0435
_refine_ls_wR_factor_gt 0.0435
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 10.0397(10)
_cell_length_b 10.5056(10)
_cell_length_c 20.516(2)
_cell_angle_alpha 90
_cell_angle_beta 103.256(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.89496(5) 0.21284(4) 0.63742(2)
N1 N 0.76630(16) 0.62387(15) 0.34098(7)
C1 C 0.7801(2) 0.61329(19) 0.27496(9)
H1 H 0.74900 0.67380 0.24040
C2 C 0.8448(2) 0.50300(19) 0.26816(9)
H2 H 0.86680 0.47060 0.22870
N2 N 0.87243(16) 0.44708(15) 0.33114(7)
C3 C 0.92862(18) 0.33401(18) 0.36279(9)
C4 C 0.98298(19) 0.23220(18) 0.33524(9)
H3 H 0.98850 0.23120 0.28960
C5 C 1.02912(19) 0.13121(19) 0.37823(10)
H4 H 1.06590 0.05790 0.36170
C6 C 0.91368(18) 0.33980(17) 0.42955(9)
C7 C 0.82444(19) 0.52067(17) 0.37470(9)
C8 C 1.0223(2) 0.13579(19) 0.44516(10)
H5 H 1.05880 0.06690 0.47370
C9 C 0.96395(19) 0.23778(18) 0.47172(9)
H6 H 0.95840 0.23810 0.51730
C10 C 0.84469(18) 0.45954(17) 0.43871(9)
C11 C 0.79399(18) 0.51006(18) 0.48992(9)
H7 H 0.75380 0.59200 0.48130
N3 N 0.79258(17) 0.46163(15) 0.54980(7)
C12 C 0.71766(19) 0.52031(17) 0.59313(9)
C13 C 0.7600(2) 0.49902(18) 0.66207(9)
H8 H 0.83840 0.44820 0.67950
C14 C 0.6873(2) 0.55233(18) 0.70457(9)
H9 H 0.71530 0.53710 0.75140
C15 C 0.5730(2) 0.62830(18) 0.67974(9)
C16 C 0.5320(2) 0.65118(18) 0.61160(9)
H10 H 0.45550 0.70440 0.59450
C17 C 0.6038(2) 0.59559(18) 0.56834(9)
H11 H 0.57450 0.60930 0.52150
O1 O 0.50806(15) 0.67409(14) 0.72664(7)
C18 C 0.4054(2) 0.7683(2) 0.70597(10)
H12 H 0.36270 0.78840 0.74320
H13 H 0.33570 0.73610 0.66800
H14 H 0.44690 0.84550 0.69240
C19 C 0.69919(19) 0.72775(17) 0.36681(8)
C20 C 0.5661(2) 0.71195(18) 0.37352(9)
H15 H 0.52240 0.63150 0.36470
C21 C 0.49653(19) 0.81407(18) 0.39326(9)
H16 H 0.40510 0.80430 0.39790
C22 C 0.5631(2) 0.93101(18) 0.40618(9)
C23 C 0.69824(19) 0.94438(18) 0.40111(9)
H17 H 0.74360 1.02370 0.41140
C24 C 0.76677(19) 0.84302(18) 0.38115(9)
H18 H 0.85880 0.85210 0.37730
O2 O 0.50441(13) 1.03877(13) 0.42392(7)
C25 C 0.3607(2) 1.0338(2) 0.42138(10)
H19 H 0.32960 1.11750 0.43300
H20 H 0.34330 0.97020 0.45330
H21 H 0.31100 1.01050 0.37610
H22 H 0.833(2) 0.388(2) 0.5644(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
N1 C1 1.397 1_555 1_555
C1 H1 0.950 1_555 1_555
C2 C1 1.351 1_555 1_555
H2 C2 0.950 1_555 1_555
N2 C2 1.388 1_555 1_555
C3 N2 1.408 1_555 1_555
C4 C3 1.379 1_555 1_555
H3 C4 0.951 1_555 1_555
C5 C4 1.390 1_555 1_555
H4 C5 0.950 1_555 1_555
C6 C3 1.413 1_555 1_555
C7 N1 1.345 1_555 1_555
C8 C5 1.391 1_555 1_555
H5 C8 0.950 1_555 1_555
C9 C6 1.397 1_555 1_555
H6 C9 0.949 1_555 1_555
C10 C6 1.469 1_555 1_555
C11 C10 1.375 1_555 1_555
H7 C11 0.950 1_555 1_555
N3 C11 1.333 1_555 1_555
C12 N3 1.429 1_555 1_555
C13 C12 1.398 1_555 1_555
H8 C13 0.950 1_555 1_555
C14 C13 1.378 1_555 1_555
H9 C14 0.951 1_555 1_555
C15 C14 1.395 1_555 1_555
C16 C15 1.385 1_555 1_555
H10 C16 0.950 1_555 1_555
C17 C12 1.387 1_555 1_555
H11 C17 0.949 1_555 1_555
O1 C15 1.367 1_555 1_555
C18 O1 1.422 1_555 1_555
H12 C18 0.981 1_555 1_555
H13 C18 0.980 1_555 1_555
H14 C18 0.981 1_555 1_555
C19 N1 1.446 1_555 1_555
C20 C19 1.384 1_555 1_555
H15 C20 0.950 1_555 1_555
C21 C20 1.390 1_555 1_555
H16 C21 0.950 1_555 1_555
C22 C21 1.395 1_555 1_555
C23 C22 1.391 1_555 1_555
H17 C23 0.950 1_555 1_555
C24 C19 1.386 1_555 1_555
H18 C24 0.950 1_555 1_555
O2 C22 1.364 1_555 1_555
C25 O2 1.433 1_555 1_555
H19 C25 0.981 1_555 1_555
H20 C25 0.979 1_555 1_555
H21 C25 0.979 1_555 1_555
H22 N3 0.893 1_555 1_555
N2 C7 1.351 1_555 1_555
C7 C10 1.434 1_555 1_555
C8 C9 1.391 1_555 1_555
C16 C17 1.393 1_555 1_555
C23 C24 1.380 1_555 1_555
#END

data_CSD_CIF_AVUDIG
_audit_creation_date 2016-09-22
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD AVUDIG
_database_code_depnum_ccdc_archive 'CCDC 1486039'
_chemical_formula_sum 'C26 H46 Cl6 N2 Nd2 O14'
_chemical_formula_moiety
;
C26 H46 Cl2 N2 Nd2 O14 4+,4(Cl1 1-)
;
_journal_coden_Cambridge 155
_journal_volume 453
_journal_year 2016
_journal_page_first 589
_journal_name_full 'Inorg.Chim.Acta '
loop_
_publ_author_name
"Wenjuan Zhang"
"Lin Qian"
"Lixia He"
"Yongqiang Qian"
"Jiye Wang"
"Zhonghua Wang"
"Qingju Lin"
"Xiang Hao"
"Z.Flisak"
"Wen-Hua Sun"
_chemical_name_systematic
;
bis(2-ethylquinolin-1-ium-8-carboxylato)-octa-aqua-dichloro-bis(methanol)-di-n
eodymium tetrachloride
;
_cell_volume   1014.228
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.82
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 173
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0273
_refine_ls_wR_factor_gt 0.0273
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 7.1959(14)
_cell_length_b 11.955(2)
_cell_length_c 12.191(2)
_cell_angle_alpha 96.87(3)
_cell_angle_beta 98.20(3)
_cell_angle_gamma 99.05(3)
_cell_formula_units_Z 1
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
Nd 2.01
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Nd1 Nd 0.94654(2) 0.468605(12) 0.287260(12)
O1 O 0.8909(3) 0.39526(18) 0.55630(19)
N1 N 0.7237(4) 0.0913(2) 0.3286(2)
H1 H 0.73330 0.15830 0.30490
C1 C 0.6783(4) -0.0020(3) 0.2518(3)
C2 C 0.7564(4) 0.0900(2) 0.4420(2)
C3 C 0.8336(4) 0.3102(2) 0.4830(2)
C4 C 0.8082(5) 0.0768(3) 0.6705(3)
H2 H 0.82360 0.07340 0.74870
C5 C 0.8028(4) 0.1930(3) 0.5192(2)
C6 C 0.7402(4) -0.0174(3) 0.4803(3)
C7 C 0.7677(5) -0.0217(3) 0.5961(3)
H3 H 0.75790 -0.09360 0.62260
C8 C 0.6498(5) 0.0119(3) 0.1312(3)
H4 H 0.62630 0.09020 0.12360
H5 H 0.53630 -0.04300 0.09090
C9 C 0.8242(6) -0.0086(3) 0.0785(3)
H6 H 0.80260 0.00230 -0.00040
H7 H 0.84510 -0.08690 0.08380
H8 H 0.93670 0.04580 0.11840
C10 C 0.6639(5) -0.1094(3) 0.2884(3)
H9 H 0.63290 -0.17700 0.23500
C11 C 0.6937(5) -0.1175(3) 0.3993(3)
H10 H 0.68350 -0.19070 0.42310
Cl1 Cl 0.66237(11) 0.58002(7) 0.36229(6)
O2 O 0.8009(3) 0.31535(17) 0.37912(17)
O3 O 0.9042(3) 0.5920(2) 0.1371(2)
H11 H 1.0043(19) 0.629(3) 0.118(3)
O4 O 0.6476(3) 0.38438(19) 0.15465(18)
H12 H 0.67620 0.34920 0.09430
H13 H 0.58640 0.43870 0.13740
O5 O 1.2111(3) 0.3839(2) 0.37846(18)
H14 H 1.22110 0.32170 0.33640
H15 H 1.18730 0.36750 0.44330
O6 O 0.9900(4) 0.3022(2) 0.1611(2)
H16 H 1.11130 0.30220 0.16270
H17 H 0.93700 0.30600 0.09320
O7 O 1.2523(3) 0.5438(2) 0.2267(2)
H18 H 1.22880 0.58150 0.17100
H19 H 1.30740 0.48700 0.20540
C12 C 0.8271(5) 0.1834(3) 0.6315(3)
H20 H 0.85790 0.25120 0.68460
C13 C 0.7371(5) 0.6178(3) 0.0727(3)
H21 H 0.70970 0.57010 -0.00080
H22 H 0.75920 0.69880 0.06300
H23 H 0.62830 0.60230 0.11210
Cl2 Cl 0.34663(11) 0.20443(7) 0.21426(7)
Cl3 Cl 0.26052(12) -0.26555(7) 0.07312(6)
Nd1A Nd 1.05346(2) 0.531395(12) 0.712740(12)
O1A O 1.1091(3) 0.60474(18) 0.44370(19)
N1A N 1.2763(4) 0.9087(2) 0.6714(2)
H1A H 1.26670 0.84170 0.69510
C1A C 1.3217(4) 1.0020(3) 0.7482(3)
C2A C 1.2436(4) 0.9100(2) 0.5580(2)
C3A C 1.1664(4) 0.6898(2) 0.5170(2)
C4A C 1.1918(5) 0.9232(3) 0.3295(3)
H2A H 1.17640 0.92660 0.25130
C5A C 1.1972(4) 0.8070(3) 0.4808(2)
C6A C 1.2598(4) 1.0174(3) 0.5197(3)
C7A C 1.2323(5) 1.0217(3) 0.4039(3)
H3A H 1.24210 1.09360 0.37740
C8A C 1.3502(5) 0.9881(3) 0.8688(3)
H4A H 1.37370 0.90980 0.87640
H5A H 1.46370 1.04300 0.90910
C9A C 1.1758(6) 1.0086(3) 0.9215(3)
H6A H 1.19740 0.99770 1.00040
H7A H 1.15490 1.08690 0.91620
H8A H 1.06330 0.95420 0.88160
C10A C 1.3361(5) 1.1094(3) 0.7116(3)
H9A H 1.36710 1.17700 0.76500
C11A C 1.3063(5) 1.1175(3) 0.6007(3)
H10A H 1.31650 1.19070 0.57690
Cl1A Cl 1.33763(11) 0.41998(7) 0.63771(6)
O2A O 1.1991(3) 0.68465(17) 0.62088(17)
O3A O 1.0958(3) 0.4080(2) 0.8629(2)
H11A H 0.9957(19) 0.371(3) 0.882(3)
O4A O 1.3524(3) 0.61562(19) 0.84535(18)
H12A H 1.32380 0.65080 0.90570
H13A H 1.41360 0.56130 0.86260
O5A O 0.7889(3) 0.6161(2) 0.62154(18)
H14A H 0.77890 0.67830 0.66360
H15A H 0.81270 0.63250 0.55670
O6A O 1.0100(4) 0.6978(2) 0.8389(2)
H16A H 0.88870 0.69780 0.83730
H17A H 1.06300 0.69400 0.90680
O7A O 0.7477(3) 0.4562(2) 0.7733(2)
H18A H 0.77120 0.41850 0.82900
H19A H 0.69260 0.51300 0.79460
C12A C 1.1729(5) 0.8166(3) 0.3685(3)
H20A H 1.14210 0.74880 0.31540
C13A C 1.2629(5) 0.3822(3) 0.9273(3)
H21A H 1.29030 0.42990 1.00080
H22A H 1.24080 0.30120 0.93700
H23A H 1.37170 0.39770 0.88790
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Nd1 Cl1 2.809 1_555 1_555
O1 C3 1.244 1_555 1_555
N1 H1 0.879 1_555 1_555
C1 N1 1.333 1_555 1_555
C2 N1 1.371 1_555 1_555
C3 C5 1.512 1_555 1_555
C4 H2 0.950 1_555 1_555
C5 C2 1.420 1_555 1_555
C6 C2 1.411 1_555 1_555
C7 C4 1.362 1_555 1_555
H3 C7 0.950 1_555 1_555
C8 C1 1.488 1_555 1_555
H4 C8 0.990 1_555 1_555
H5 C8 0.989 1_555 1_555
C9 C8 1.529 1_555 1_555
H6 C9 0.980 1_555 1_555
H7 C9 0.979 1_555 1_555
H8 C9 0.980 1_555 1_555
C10 C1 1.402 1_555 1_555
H9 C10 0.950 1_555 1_555
C11 C6 1.420 1_555 1_555
H10 C11 0.950 1_555 1_555
O2 Nd1 2.435 1_555 1_555
O3 Nd1 2.500 1_555 1_555
H11 O3 0.861 1_555 1_555
O4 Nd1 2.488 1_555 1_555
H12 O4 0.870 1_555 1_555
H13 O4 0.870 1_555 1_555
O5 Nd1 2.482 1_555 1_555
H14 O5 0.870 1_555 1_555
H15 O5 0.870 1_555 1_555
O6 Nd1 2.454 1_555 1_555
H16 O6 0.870 1_555 1_555
H17 O6 0.870 1_555 1_555
O7 Nd1 2.489 1_555 1_555
H18 O7 0.870 1_555 1_555
H19 O7 0.870 1_555 1_555
C12 C4 1.406 1_555 1_555
H20 C12 0.950 1_555 1_555
C13 O3 1.436 1_555 1_555
H21 C13 0.979 1_555 1_555
H22 C13 0.980 1_555 1_555
H23 C13 0.980 1_555 1_555
Nd1A O1 2.383 1_555 1_555
O1A Nd1 2.383 1_555 1_555
N1A H1A 0.879 1_555 1_555
C1A N1A 1.333 1_555 1_555
C2A N1A 1.371 1_555 1_555
C3A O1A 1.244 1_555 1_555
C4A H2A 0.950 1_555 1_555
C5A C2A 1.420 1_555 1_555
C6A C2A 1.411 1_555 1_555
C7A C4A 1.362 1_555 1_555
H3A C7A 0.950 1_555 1_555
C8A C1A 1.488 1_555 1_555
H4A C8A 0.990 1_555 1_555
H5A C8A 0.989 1_555 1_555
C9A C8A 1.529 1_555 1_555
H6A C9A 0.980 1_555 1_555
H7A C9A 0.979 1_555 1_555
H8A C9A 0.980 1_555 1_555
C10A C1A 1.402 1_555 1_555
H9A C10A 0.950 1_555 1_555
C11A C6A 1.420 1_555 1_555
H10A C11A 0.950 1_555 1_555
Cl1A Nd1A 2.809 1_555 1_555
O2A Nd1A 2.435 1_555 1_555
O3A Nd1A 2.500 1_555 1_555
H11A O3A 0.861 1_555 1_555
O4A Nd1A 2.488 1_555 1_555
H12A O4A 0.870 1_555 1_555
H13A O4A 0.870 1_555 1_555
O5A Nd1A 2.482 1_555 1_555
H14A O5A 0.870 1_555 1_555
H15A O5A 0.870 1_555 1_555
O6A Nd1A 2.454 1_555 1_555
H16A O6A 0.870 1_555 1_555
H17A O6A 0.870 1_555 1_555
O7A Nd1A 2.489 1_555 1_555
H18A O7A 0.870 1_555 1_555
H19A O7A 0.870 1_555 1_555
C12A C4A 1.406 1_555 1_555
H20A C12A 0.950 1_555 1_555
C13A O3A 1.436 1_555 1_555
H21A C13A 0.979 1_555 1_555
H22A C13A 0.980 1_555 1_555
H23A C13A 0.980 1_555 1_555
C3 O2 1.265 1_555 1_555
C5 C12 1.376 1_555 1_555
C6 C7 1.406 1_555 1_555
C10 C11 1.356 1_555 1_555
C3A C5A 1.512 1_555 1_555
C3A O2A 1.265 1_555 1_555
C5A C12A 1.376 1_555 1_555
C6A C7A 1.406 1_555 1_555
C10A C11A 1.356 1_555 1_555
#END

data_CSD_CIF_UTIWIF
_audit_creation_date 2016-08-11
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD UTIWIF
_database_code_depnum_ccdc_archive 'CCDC 1474673'
_chemical_formula_sum 'C28 H37.62 Cl2 Cu1 N8 O0.81'
_chemical_formula_moiety
;
C28 H36 Cl1 Cu1 N8 1+,0.81(H2 O1),Cl1 1-
;
_journal_coden_Cambridge 1220
_journal_year 2016
_journal_name_full 'Chem.-Eur.J. '
loop_
_publ_author_name
"T.Rosener"
"O.Bienemann"
"K.Sigl"
"N.Schopp"
"F.Schnitter"
"U.Florke"
"A.Hoffmann"
"Artjom Doring"
"Dirk Kuckling"
"S.Herres-Pawlis"
_chemical_name_systematic
;
chloro-bis(1,1,3,3-tetramethyl-2-(quinolin-8-yl)guanidine)-copper(ii) 
chloride hydrate
;
_cell_volume   3017.630
_exptl_crystal_colour 'brown'
_exptl_crystal_density_diffrn 1.391
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 173
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0329
_refine_ls_wR_factor_gt 0.0329
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
_cell_length_a 13.1237(5)
_cell_length_b 14.7095(6)
_cell_length_c 15.6319(6)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
Cu 1.32
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 Cu 0.09774(3) 0.65475(3) 0.36033(2)
Cl1 Cl -0.00373(8) 0.77394(6) 0.41724(5)
N1 N -0.00524(19) 0.54389(16) 0.37636(15)
N2 N -0.1801(2) 0.5317(2) 0.33773(18)
N3 N -0.0525(2) 0.49410(18) 0.24197(17)
N4 N 0.12904(19) 0.62355(16) 0.48062(15)
N5 N 0.23982(18) 0.63659(16) 0.31204(14)
N6 N 0.4055(2) 0.67194(16) 0.36049(15)
N7 N 0.3274(2) 0.53700(18) 0.40042(15)
N8 N 0.07026(19) 0.69411(16) 0.24111(15)
C1 C -0.0791(2) 0.5233(2) 0.3204(2)
C2 C -0.2569(3) 0.4692(3) 0.3040(3)
H1 H -0.22300 0.41790 0.27590
H2 H -0.29980 0.50110 0.26240
H3 H -0.29930 0.44660 0.35100
C3 C -0.2178(3) 0.6012(3) 0.3966(2)
H4 H -0.16190 0.64180 0.41260
H5 H -0.24520 0.57190 0.44800
H6 H -0.27180 0.63630 0.36860
C4 C 0.0496(3) 0.4584(2) 0.2270(2)
H7 H 0.07470 0.42920 0.27930
H8 H 0.09530 0.50830 0.21110
H9 H 0.04740 0.41370 0.18060
C5 C -0.1131(3) 0.5144(3) 0.1650(2)
H10 H -0.16620 0.55870 0.17930
H11 H -0.14470 0.45840 0.14390
H12 H -0.06850 0.53960 0.12060
C6 C -0.0156(2) 0.5257(2) 0.4635(2)
C7 C -0.0845(3) 0.4673(2) 0.5015(2)
H13 H -0.13260 0.43590 0.46700
C8 C -0.0846(3) 0.4536(2) 0.5908(2)
H14 H -0.13390 0.41430 0.61550
C9 C -0.0153(3) 0.4956(2) 0.6425(3)
H15 H -0.01770 0.48660 0.70270
C10 C 0.0591(3) 0.5518(2) 0.60690(19)
C11 C 0.0591(2) 0.5670(2) 0.51719(19)
C12 C 0.1331(3) 0.5973(3) 0.6552(2)
H16 H 0.13410 0.59010 0.71560
C13 C 0.2035(3) 0.6515(3) 0.61707(18)
H17 H 0.25470 0.68090 0.64990
C14 C 0.1988(2) 0.6632(2) 0.52769(18)
H18 H 0.24780 0.70110 0.50060
C15 C 0.3245(2) 0.6159(2) 0.3568(2)
C16 C 0.3917(3) 0.7700(2) 0.35068(19)
H19 H 0.31930 0.78490 0.35600
H20 H 0.41650 0.78890 0.29430
H21 H 0.43030 0.80180 0.39520
C17 C 0.5101(2) 0.6412(3) 0.3652(2)
H22 H 0.51210 0.57480 0.36120
H23 H 0.54000 0.66040 0.41980
H24 H 0.54920 0.66770 0.31790
C18 C 0.3848(3) 0.5231(2) 0.47914(18)
H25 H 0.41180 0.58140 0.49910
H26 H 0.44130 0.48110 0.46820
H27 H 0.33990 0.49730 0.52300
C19 C 0.2601(3) 0.4623(2) 0.37835(19)
H28 H 0.23730 0.46910 0.31900
H29 H 0.20080 0.46280 0.41650
H30 H 0.29670 0.40460 0.38470
C20 C 0.2482(2) 0.6681(2) 0.22809(17)
C21 C 0.3331(2) 0.6664(2) 0.17583(19)
H31 H 0.39690 0.64750 0.19850
C22 C 0.3260(3) 0.6927(2) 0.0889(2)
H32 H 0.38570 0.69130 0.05450
C23 C 0.2378(3) 0.7194(2) 0.05350(18)
H33 H 0.23570 0.73630 -0.00510
C24 C 0.1485(3) 0.7223(2) 0.10313(18)
C25 C 0.1546(2) 0.6955(2) 0.19014(19)
C26 C 0.0517(3) 0.7470(2) 0.0721(2)
H34 H 0.04420 0.76500 0.01410
C27 C -0.0314(3) 0.7452(2) 0.12434(18)
H35 H -0.09690 0.76120 0.10320
C28 C -0.0183(2) 0.7193(2) 0.21013(18)
H36 H -0.07570 0.72010 0.24710
Cl2 Cl 0.29252(7) 0.22870(6) 0.31002(5)
O1 O 0.4897(3) 0.3500(3) 0.3538(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cu1 Cl1 2.375 1_555 1_555
N1 Cu1 2.133 1_555 1_555
N2 C1 1.359 1_555 1_555
N3 C1 1.345 1_555 1_555
N4 Cu1 1.979 1_555 1_555
N5 Cu1 2.029 1_555 1_555
N6 C15 1.346 1_555 1_555
N7 C15 1.347 1_555 1_555
N8 Cu1 1.985 1_555 1_555
C1 N1 1.340 1_555 1_555
C2 N2 1.463 1_555 1_555
H1 C2 0.980 1_555 1_555
H2 C2 0.980 1_555 1_555
H3 C2 0.980 1_555 1_555
C3 N2 1.462 1_555 1_555
H4 C3 0.978 1_555 1_555
H5 C3 0.980 1_555 1_555
H6 C3 0.980 1_555 1_555
C4 N3 1.458 1_555 1_555
H7 C4 0.980 1_555 1_555
H8 C4 0.980 1_555 1_555
H9 C4 0.979 1_555 1_555
C5 N3 1.473 1_555 1_555
H10 C5 0.980 1_555 1_555
H11 C5 0.979 1_555 1_555
H12 C5 0.981 1_555 1_555
C6 N1 1.395 1_555 1_555
C7 C6 1.381 1_555 1_555
H13 C7 0.950 1_555 1_555
C8 C7 1.410 1_555 1_555
H14 C8 0.950 1_555 1_555
C9 C8 1.365 1_555 1_555
H15 C9 0.951 1_555 1_555
C10 C9 1.395 1_555 1_555
C11 N4 1.364 1_555 1_555
C12 C10 1.400 1_555 1_555
H16 C12 0.950 1_555 1_555
C13 C12 1.358 1_555 1_555
H17 C13 0.950 1_555 1_555
C14 N4 1.311 1_555 1_555
H18 C14 0.951 1_555 1_555
C15 N5 1.348 1_555 1_555
C16 N6 1.462 1_555 1_555
H19 C16 0.979 1_555 1_555
H20 C16 0.980 1_555 1_555
H21 C16 0.980 1_555 1_555
C17 N6 1.447 1_555 1_555
H22 C17 0.979 1_555 1_555
H23 C17 0.981 1_555 1_555
H24 C17 0.981 1_555 1_555
C18 N7 1.457 1_555 1_555
H25 C18 0.979 1_555 1_555
H26 C18 0.980 1_555 1_555
H27 C18 0.980 1_555 1_555
C19 N7 1.451 1_555 1_555
H28 C19 0.980 1_555 1_555
H29 C19 0.980 1_555 1_555
H30 C19 0.980 1_555 1_555
C20 N5 1.396 1_555 1_555
C21 C20 1.382 1_555 1_555
H31 C21 0.951 1_555 1_555
C22 C21 1.416 1_555 1_555
H32 C22 0.950 1_555 1_555
C23 C22 1.342 1_555 1_555
H33 C23 0.950 1_555 1_555
C24 C23 1.406 1_555 1_555
C25 N8 1.364 1_555 1_555
C26 C24 1.408 1_555 1_555
H34 C26 0.950 1_555 1_555
C27 C26 1.363 1_555 1_555
H35 C27 0.951 1_555 1_555
C28 N8 1.312 1_555 1_555
H36 C28 0.950 1_555 1_555
C6 C11 1.426 1_555 1_555
C10 C11 1.420 1_555 1_555
C13 C14 1.409 1_555 1_555
C20 C25 1.422 1_555 1_555
C24 C25 1.418 1_555 1_555
C27 C28 1.405 1_555 1_555
#END

data_CSD_CIF_ACBTZD10
_audit_creation_date 1979-05-25
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ACBTZD10
_chemical_formula_sum 'C9 H15 Cl3 N6 O3'
_chemical_formula_moiety
;
C9 H9 Cl2 N6 1+,Cl1 1-,3(H2 O1)
;
_journal_coden_Cambridge 189
_journal_volume 8
_journal_year 1979
_journal_page_first 1
_journal_name_full 'Cryst.Struct.Commun. '
loop_
_publ_author_name
"L.Gothe"
"S.Salome"
"P.-E.Werner"
_chemical_name_systematic
;
4-Amino-3-(2,6-dichlorobenzylidene-hydrazino)-1,2,4-triazole hydrochloride 
trihydrate
;
_cell_volume   1555.142
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.041
_refine_ls_wR_factor_gt 0.041
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,-z
3 -x,1/2+y,1/2-z
4 1/2-x,-y,1/2+z
_cell_length_a 16.359(3)
_cell_length_b 13.888(2)
_cell_length_c 6.845(7)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.14180 0.79480 0.12600
Cl2 Cl 0.19450 1.17570 -0.02610
Cl3 Cl 0.70910 0.92050 0.72870
C1 C 0.10870 0.91170 0.09240
C2 C 0.02550 0.92880 0.10330
C3 C -0.00340 1.02010 0.08020
C4 C 0.04970 1.09650 0.04390
C5 C 0.13250 1.07720 0.02890
C6 C 0.16560 0.98600 0.05080
C7 C 0.25270 0.96030 0.03160
N8 N 0.30970 1.01850 0.07010
N9 N 0.38730 0.97940 0.04610
C10 C 0.44980 1.03810 0.08440
N11 N 0.44900 1.13200 0.12120
N12 N 0.52790 1.16620 0.15490
C13 C 0.57390 1.09100 0.13460
N14 N 0.52860 1.01080 0.09040
N15 N 0.55330 0.91530 0.05930
O1 O 0.14530 0.70350 0.63440
O2 O 0.89730 0.71880 0.02290
H2 H -0.01000 0.86600 0.15000
H3 H -0.06900 1.03700 0.10000
H4 H 0.03100 1.17300 0.04000
H7 H 0.26700 0.89300 -0.03000
H9 H 0.39900 0.90800 0.00000
H11 H 0.41000 1.17700 0.11000
H13 H 0.64500 1.08600 0.16000
H151 H 0.60100 0.91300 -0.06000
H152 H 0.55300 0.88700 0.17000
H33 H 0.18600 0.70600 0.72000
H12 H 0.16700 0.66800 0.54000
H21 H 0.85400 0.75200 -0.05000
H22 H 0.90500 0.72400 -0.11000
O3 O 0.28110 0.64190 0.87570
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cl1 C1 1.727 1_555 1_555
Cl2 C5 1.744 1_555 1_555
C1 C2 1.384 1_555 1_555
C2 C3 1.362 1_555 1_555
C3 C4 1.394 1_555 1_555
C4 C5 1.385 1_555 1_555
C5 C6 1.386 1_555 1_555
C6 C1 1.419 1_555 1_555
C7 C6 1.475 1_555 1_555
N8 C7 1.262 1_555 1_555
N9 N8 1.390 1_555 1_555
C10 N9 1.334 1_555 1_555
N11 C10 1.328 1_555 1_555
N12 N11 1.395 1_555 1_555
C13 N12 1.295 1_555 1_555
N14 C10 1.344 1_555 1_555
N15 N14 1.403 1_555 1_555
O1 H33 0.888 1_555 1_555
O2 H21 0.982 1_555 1_555
H2 C2 1.096 1_555 1_555
H3 C3 1.107 1_555 1_555
H4 C4 1.106 1_555 1_555
H7 C7 1.052 1_555 1_555
H9 N9 1.058 1_555 1_555
H11 N11 0.896 1_555 1_555
H13 C13 1.178 1_555 1_555
H151 N15 1.130 1_555 1_555
H152 N15 0.854 1_555 1_555
H12 O1 0.887 1_555 1_555
H22 O2 0.921 1_555 1_555
C13 N14 1.372 1_555 1_555
#END

data_CSD_CIF_ASAFEG01
_audit_creation_date 2011-07-11
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ASAFEG01
_database_code_depnum_ccdc_archive 'CCDC 830107'
_chemical_formula_sum 'C36 H38 Cl4 P2 Pt1 S1 Se1'
_chemical_formula_moiety
;
C35 H36 Cl1 P2 Pt1 S1 Se1 1+,Cl1 1-,C1 H2 Cl2
;
_journal_coden_Cambridge 9
_journal_volume 49
_journal_year 2010
_journal_page_first 1577
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"A.M.Spokoyny"
"M.S.Rosen"
"P.A.Ulmann"
"C.Stern"
"C.A.Mirkin"
_chemical_name_systematic
;
Chloro-(diphenyl(2-(phenylsulfanyl)ethyl)phosphine)-((2-(methylselanyl)ethyl)(
diphenyl)phosphine)-platinum chloride dichloromethane solvate
;
_cell_volume   1843.943
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.766
_exptl_crystal_description 'needle'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0335
_refine_ls_wR_factor_gt 0.0335
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.7594(4)
_cell_length_b 11.4970(5)
_cell_length_c 16.6076(6)
_cell_angle_alpha 83.721(2)
_cell_angle_beta 86.262(2)
_cell_angle_gamma 85.680(2)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
P 1.05
Pt 1.36
S 1.02
Se 1.22
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pt1 Pt 0.702264(10) 0.690167(10) 0.716898(6)
Se1 Se 0.58107(3) 0.76954(3) 0.595322(18)
S1 S 0.69126(9) 0.93766(8) 0.95525(6)
Cl1 Cl 0.51046(7) 0.76995(8) 0.79141(5)
Cl2 Cl 0.43292(8) 0.64234(8) 0.37927(5)
Cl3 Cl 0.41157(11) 0.0438(1) 0.64162(8)
Cl4 Cl 0.69851(10) 0.02858(9) 0.68735(7)
P1 P 0.87047(7) 0.62789(7) 0.63090(4)
P2 P 0.78709(8) 0.60993(7) 0.83643(4)
C1 C 0.4397(3) 0.6580(3) 0.6022(2)
H1 H 0.39060 0.66850 0.55200
H2 H 0.37460 0.67120 0.64830
H3 H 0.48250 0.57800 0.60970
C2 C 0.6998(3) 0.7075(3) 0.50839(18)
H4 H 0.64230 0.68730 0.46570
H5 H 0.76070 0.76850 0.48380
C3 C 0.7870(3) 0.5994(3) 0.53997(17)
H6 H 0.85790 0.57830 0.49760
H7 H 0.72830 0.53250 0.55320
C4 C 0.9863(3) 0.7411(3) 0.59539(17)
C5 C 0.9845(3) 0.8440(3) 0.63345(19)
H8 H 0.92290 0.85490 0.67910
C6 C 1.0728(4) 0.9305(3) 0.6044(2)
H9 H 1.07180 1.00020 0.63030
C7 C 1.1620(3) 0.9148(3) 0.5379(2)
H10 H 1.22230 0.97410 0.51830
C8 C 1.1648(3) 0.8140(3) 0.4992(2)
H11 H 1.22610 0.80440 0.45320
C9 C 1.0781(3) 0.7272(3) 0.52796(18)
H12 H 1.08060 0.65750 0.50180
C10 C 0.9748(3) 0.4938(3) 0.65593(16)
C11 C 1.1178(3) 0.4916(3) 0.65899(16)
H13 H 1.16310 0.56260 0.65010
C12 C 1.1938(3) 0.3848(3) 0.67510(17)
H14 H 1.29100 0.38280 0.67690
C13 C 1.1279(3) 0.2822(3) 0.68828(19)
H15 H 1.18000 0.20970 0.69950
C14 C 0.9851(3) 0.2837(3) 0.68538(19)
H16 H 0.94040 0.21240 0.69460
C15 C 0.9088(3) 0.3892(3) 0.66907(18)
H17 H 0.81170 0.39040 0.66680
C16 C 0.9705(3) 0.5725(3) 0.84032(17)
C17 C 1.0587(3) 0.6624(3) 0.81988(19)
H18 H 1.02180 0.73970 0.80410
C18 C 1.1997(3) 0.6398(4) 0.8225(2)
H19 H 1.25920 0.70180 0.80960
C19 C 1.2540(4) 0.5264(4) 0.8439(2)
H20 H 1.35080 0.51070 0.84530
C20 C 1.1678(4) 0.4364(4) 0.86327(19)
H21 H 1.20550 0.35890 0.87780
C21 C 1.0260(3) 0.4588(3) 0.86160(18)
H22 H 0.96690 0.39660 0.87490
C22 C 0.7037(3) 0.4773(3) 0.87332(18)
C23 C 0.6318(3) 0.4217(3) 0.82101(19)
H23 H 0.62650 0.45330 0.76590
C24 C 0.5672(4) 0.3192(3) 0.8490(2)
H24 H 0.51850 0.28120 0.81290
C25 C 0.5741(4) 0.2730(3) 0.9293(2)
H25 H 0.52990 0.20360 0.94850
C26 C 0.6457(5) 0.3287(4) 0.9816(2)
H26 H 0.65110 0.29680 1.03660
C27 C 0.7101(4) 0.4315(4) 0.9540(2)
H27 H 0.75800 0.46990 0.99030
C28 C 0.7498(3) 0.7071(3) 0.91728(18)
H28 H 0.65150 0.70410 0.93580
H29 H 0.80520 0.67710 0.96390
C29 C 0.7797(3) 0.8350(3) 0.8917(2)
H30 H 0.75310 0.85630 0.83520
H31 H 0.88010 0.84230 0.89240
C30 C 0.7950(4) 0.9377(3) 1.0386(2)
C31 C 0.7422(5) 1.0091(3) 1.0982(2)
H32 H 0.65390 1.04930 1.09360
C32 C 0.8190(5) 1.0212(4) 1.1639(2)
H33 H 0.78190 1.06830 1.20480
C33 C 0.9509(5) 0.9646(3) 1.1706(2)
H34 H 1.00520 0.97570 1.21430
C34 C 1.0002(4) 0.8924(4) 1.1124(2)
H35 H 1.08820 0.85180 1.11740
C35 C 0.9246(4) 0.8777(3) 1.0469(2)
H36 H 0.96030 0.82720 1.00780
C36 C 0.5259(4) 0.0824(4) 0.7088(2)
H37 H 0.49610 0.05150 0.76460
H38 H 0.52240 0.16900 0.70650
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt1 Se1 2.461 1_555 1_555
Se1 C1 1.943 1_555 1_555
S1 C29 1.803 1_555 1_555
Cl1 Pt1 2.359 1_555 1_555
Cl3 C36 1.741 1_555 1_555
Cl4 C36 1.778 1_555 1_555
P1 Pt1 2.233 1_555 1_555
P2 Pt1 2.275 1_555 1_555
C1 H1 0.980 1_555 1_555
H2 C1 0.980 1_555 1_555
H3 C1 0.980 1_555 1_555
C2 Se1 1.954 1_555 1_555
H4 C2 0.989 1_555 1_555
H5 C2 0.990 1_555 1_555
C3 P1 1.833 1_555 1_555
H6 C3 0.991 1_555 1_555
H7 C3 0.990 1_555 1_555
C4 P1 1.813 1_555 1_555
C5 C4 1.399 1_555 1_555
H8 C5 0.950 1_555 1_555
C6 C5 1.391 1_555 1_555
H9 C6 0.949 1_555 1_555
C7 C6 1.380 1_555 1_555
H10 C7 0.951 1_555 1_555
C8 C7 1.383 1_555 1_555
H11 C8 0.950 1_555 1_555
C9 C4 1.403 1_555 1_555
H12 C9 0.950 1_555 1_555
C10 P1 1.807 1_555 1_555
C11 C10 1.398 1_555 1_555
H13 C11 0.950 1_555 1_555
C12 C11 1.395 1_555 1_555
H14 C12 0.950 1_555 1_555
C13 C12 1.376 1_555 1_555
H15 C13 0.950 1_555 1_555
C14 C13 1.396 1_555 1_555
H16 C14 0.950 1_555 1_555
C15 C10 1.396 1_555 1_555
H17 C15 0.950 1_555 1_555
C16 P2 1.813 1_555 1_555
C17 C16 1.394 1_555 1_555
H18 C17 0.949 1_555 1_555
C18 C17 1.384 1_555 1_555
H19 C18 0.951 1_555 1_555
C19 C18 1.388 1_555 1_555
H20 C19 0.950 1_555 1_555
C20 C19 1.380 1_555 1_555
H21 C20 0.950 1_555 1_555
C21 C16 1.394 1_555 1_555
H22 C21 0.951 1_555 1_555
C22 P2 1.811 1_555 1_555
C23 C22 1.387 1_555 1_555
H23 C23 0.950 1_555 1_555
C24 C23 1.399 1_555 1_555
H24 C24 0.950 1_555 1_555
C25 C24 1.384 1_555 1_555
H25 C25 0.950 1_555 1_555
C26 C25 1.386 1_555 1_555
H26 C26 0.950 1_555 1_555
C27 C22 1.389 1_555 1_555
H27 C27 0.950 1_555 1_555
C28 P2 1.840 1_555 1_555
H28 C28 0.990 1_555 1_555
H29 C28 0.989 1_555 1_555
C29 C28 1.530 1_555 1_555
H30 C29 0.990 1_555 1_555
H31 C29 0.991 1_555 1_555
C30 S1 1.768 1_555 1_555
C31 C30 1.402 1_555 1_555
H32 C31 0.950 1_555 1_555
C32 C31 1.388 1_555 1_555
H33 C32 0.951 1_555 1_555
C33 C32 1.403 1_555 1_555
H34 C33 0.951 1_555 1_555
C34 C33 1.382 1_555 1_555
H35 C34 0.950 1_555 1_555
C35 C30 1.402 1_555 1_555
H36 C35 0.950 1_555 1_555
C36 H37 0.989 1_555 1_555
H38 C36 0.990 1_555 1_555
C2 C3 1.517 1_555 1_555
C8 C9 1.382 1_555 1_555
C14 C15 1.385 1_555 1_555
C20 C21 1.390 1_555 1_555
C26 C27 1.399 1_555 1_555
C34 C35 1.386 1_555 1_555
#END

data_CSD_CIF_ASAFIK
_audit_creation_date 2011-07-10
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ASAFIK
_database_code_depnum_ccdc_archive 'CCDC 830105'
_chemical_formula_sum 'C36 H38 Cl4 P2 Pt1 Se2'
_chemical_formula_moiety
;
C35 H36 Cl1 P2 Pt1 Se2 1+,Cl1 1-,C1 H2 Cl2
;
_journal_coden_Cambridge 9
_journal_volume 49
_journal_year 2010
_journal_page_first 1577
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"A.M.Spokoyny"
"M.S.Rosen"
"P.A.Ulmann"
"C.Stern"
"C.A.Mirkin"
_chemical_name_systematic
;
Chloro-(diphenyl(2-(phenylselanyl)ethyl)phosphine)-((2-(methylselanyl)ethyl)(d
iphenyl)phosphine)-platinum(ii) chloride dichloromethane solvate
;
_cell_volume   1860.482
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.834
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0365
_refine_ls_wR_factor_gt 0.0365
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.7387(11)
_cell_length_b 11.5991(13)
_cell_length_c 16.6505(18)
_cell_angle_alpha 83.477(2)
_cell_angle_beta 86.362(2)
_cell_angle_gamma 85.674(2)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
P 1.05
Pt 1.36
Se 1.22
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pt1 Pt 0.702944(16) 0.689820(16) 0.715569(10)
Se1 Se 0.58147(5) 0.76854(4) 0.59383(3)
Se2 Se 0.68356(5) 0.94706(5) 0.94979(3)
Cl1 Cl 0.51139(11) 0.77052(11) 0.78949(7)
P1 P 0.87142(11) 0.62713(11) 0.63021(7)
P2 P 0.78873(12) 0.60966(11) 0.83550(7)
C1 C 0.4415(5) 0.6562(5) 0.6016(3)
H1 H 0.39850 0.66010 0.54970
H2 H 0.37100 0.67400 0.64400
H3 H 0.48430 0.57780 0.61520
C2 C 0.7006(5) 0.7061(4) 0.5071(3)
H4 H 0.64290 0.68550 0.46470
H5 H 0.76160 0.76640 0.48200
C3 C 0.7884(5) 0.5985(4) 0.5397(3)
H6 H 0.85960 0.57740 0.49780
H7 H 0.72960 0.53230 0.55310
C4 C 0.9884(4) 0.7386(4) 0.5944(3)
C5 C 0.9860(5) 0.8413(4) 0.6318(3)
H8 H 0.92370 0.85230 0.67700
C6 C 1.0750(5) 0.9270(5) 0.6027(3)
H9 H 1.07490 0.99570 0.62890
C7 C 1.1640(5) 0.9122(5) 0.5355(3)
H10 H 1.22350 0.97130 0.51520
C8 C 1.1658(5) 0.8114(5) 0.4982(3)
H11 H 1.22680 0.80140 0.45230
C9 C 1.0791(5) 0.7251(4) 0.5275(3)
H12 H 1.08150 0.65590 0.50170
C10 C 0.9759(4) 0.4938(4) 0.6554(2)
C11 C 0.9092(5) 0.3901(4) 0.6686(3)
H13 H 0.81190 0.39120 0.66600
C12 C 0.9863(5) 0.2855(4) 0.6855(3)
H14 H 0.94150 0.21480 0.69480
C13 C 1.1295(5) 0.2837(5) 0.6890(3)
H15 H 1.18170 0.21200 0.70090
C14 C 1.1947(5) 0.3857(5) 0.6752(3)
H16 H 1.29220 0.38390 0.67660
C15 C 1.1193(4) 0.4909(4) 0.6593(2)
H17 H 1.16490 0.56120 0.65100
C16 C 0.7515(5) 0.7069(4) 0.9153(3)
H18 H 0.65240 0.70640 0.93270
H19 H 0.80500 0.67670 0.96280
C17 C 0.7867(5) 0.8328(4) 0.8879(3)
H20 H 0.76750 0.85150 0.83000
H21 H 0.88650 0.83890 0.89290
C18 C 0.7917(5) 0.9459(5) 1.0414(3)
C19 C 0.7404(6) 1.0176(5) 1.1003(3)
H22 H 0.65320 1.05960 1.09490
C20 C 0.8166(6) 1.0273(5) 1.1664(3)
H23 H 0.78090 1.07530 1.20650
C21 C 0.9453(6) 0.9671(5) 1.1745(3)
H24 H 0.99830 0.97560 1.21930
C22 C 0.9951(6) 0.8956(5) 1.1176(3)
H25 H 1.08170 0.85300 1.12360
C23 C 0.9192(5) 0.8850(5) 1.0508(3)
H26 H 0.95490 0.83580 1.01150
C24 C 0.9715(4) 0.5705(4) 0.8394(3)
C25 C 1.0254(5) 0.4564(5) 0.8617(3)
H27 H 0.96500 0.39570 0.87530
C26 C 1.1664(5) 0.4325(5) 0.8639(3)
H28 H 1.20290 0.35520 0.87860
C27 C 1.2561(5) 0.5229(5) 0.8444(3)
H29 H 1.35300 0.50680 0.84640
C28 C 1.2029(5) 0.6338(5) 0.8225(3)
H30 H 1.26350 0.69440 0.80930
C29 C 1.0613(5) 0.6591(5) 0.8193(3)
H31 H 1.02580 0.73630 0.80350
C30 C 0.7027(5) 0.4799(4) 0.8731(3)
C31 C 0.6325(5) 0.4224(4) 0.8202(3)
H32 H 0.62920 0.45230 0.76480
C32 C 0.5675(5) 0.3217(5) 0.8487(3)
H33 H 0.52160 0.28200 0.81260
C33 C 0.5698(6) 0.2797(5) 0.9299(3)
H34 H 0.52370 0.21190 0.94960
C34 C 0.6381(6) 0.3352(5) 0.9818(3)
H35 H 0.64010 0.30510 1.03720
C35 C 0.7048(6) 0.4352(5) 0.9544(3)
H36 H 0.75180 0.47310 0.99100
Cl2 Cl 0.43226(11) 0.64256(11) 0.37884(7)
Cl3 Cl 0.70011(14) 0.02792(13) 0.68712(9)
Cl4 Cl 0.41422(16) 0.04451(14) 0.63945(10)
C36 C 0.5274(5) 0.0831(5) 0.7081(3)
H37 H 0.49650 0.05250 0.76370
H38 H 0.52470 0.16900 0.70550
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt1 Se1 2.462 1_555 1_555
Se1 C1 1.944 1_555 1_555
Se2 C17 1.951 1_555 1_555
Cl1 Pt1 2.362 1_555 1_555
P1 Pt1 2.236 1_555 1_555
P2 Pt1 2.285 1_555 1_555
C1 H1 0.979 1_555 1_555
H2 C1 0.981 1_555 1_555
H3 C1 0.980 1_555 1_555
C2 Se1 1.963 1_555 1_555
H4 C2 0.990 1_555 1_555
H5 C2 0.991 1_555 1_555
C3 P1 1.829 1_555 1_555
H6 C3 0.990 1_555 1_555
H7 C3 0.989 1_555 1_555
C4 P1 1.813 1_555 1_555
C5 C4 1.404 1_555 1_555
H8 C5 0.950 1_555 1_555
C6 C5 1.393 1_555 1_555
H9 C6 0.951 1_555 1_555
C7 C6 1.390 1_555 1_555
H10 C7 0.950 1_555 1_555
C8 C7 1.383 1_555 1_555
H11 C8 0.950 1_555 1_555
C9 C4 1.393 1_555 1_555
H12 C9 0.951 1_555 1_555
C10 P1 1.809 1_555 1_555
C11 C10 1.399 1_555 1_555
H13 C11 0.950 1_555 1_555
C12 C11 1.388 1_555 1_555
H14 C12 0.950 1_555 1_555
C13 C12 1.398 1_555 1_555
H15 C13 0.949 1_555 1_555
C14 C13 1.374 1_555 1_555
H16 C14 0.950 1_555 1_555
C15 C10 1.400 1_555 1_555
H17 C15 0.950 1_555 1_555
C16 P2 1.840 1_555 1_555
H18 C16 0.990 1_555 1_555
H19 C16 0.991 1_555 1_555
C17 C16 1.537 1_555 1_555
H20 C17 0.990 1_555 1_555
H21 C17 0.989 1_555 1_555
C18 Se2 1.906 1_555 1_555
C19 C18 1.401 1_555 1_555
H22 C19 0.951 1_555 1_555
C20 C19 1.385 1_555 1_555
H23 C20 0.950 1_555 1_555
C21 C20 1.395 1_555 1_555
H24 C21 0.952 1_555 1_555
C22 C21 1.371 1_555 1_555
H25 C22 0.950 1_555 1_555
C23 C18 1.390 1_555 1_555
H26 C23 0.949 1_555 1_555
C24 P2 1.807 1_555 1_555
C25 C24 1.405 1_555 1_555
H27 C25 0.950 1_555 1_555
C26 C25 1.382 1_555 1_555
H28 C26 0.950 1_555 1_555
C27 C26 1.412 1_555 1_555
H29 C27 0.950 1_555 1_555
C28 C27 1.369 1_555 1_555
H30 C28 0.950 1_555 1_555
C29 C24 1.398 1_555 1_555
H31 C29 0.950 1_555 1_555
C30 P2 1.808 1_555 1_555
C31 C30 1.402 1_555 1_555
H32 C31 0.950 1_555 1_555
C32 C31 1.392 1_555 1_555
H33 C32 0.949 1_555 1_555
C33 C32 1.385 1_555 1_555
H34 C33 0.951 1_555 1_555
C34 C33 1.367 1_555 1_555
H35 C34 0.949 1_555 1_555
C35 C30 1.394 1_555 1_555
H36 C35 0.949 1_555 1_555
Cl3 C36 1.782 1_555 1_555
Cl4 C36 1.753 1_555 1_555
C36 H37 0.990 1_555 1_555
H38 C36 0.991 1_555 1_555
C2 C3 1.526 1_555 1_555
C8 C9 1.385 1_555 1_555
C14 C15 1.384 1_555 1_555
C22 C23 1.396 1_555 1_555
C28 C29 1.391 1_555 1_555
C34 C35 1.390 1_555 1_555
#END

data_CSD_CIF_BAVJAJ
_audit_creation_date 1982-07-05
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD BAVJAJ
_chemical_formula_sum 'C19 H26 Cl1 N1 O2'
_chemical_formula_moiety
;
C19 H26 N1 O2 1+,Cl1 1-
;
_journal_coden_Cambridge 189
_journal_volume 10
_journal_year 1981
_journal_page_first 1365
_journal_name_full 'Cryst.Struct.Commun. '
loop_
_publ_author_name
"J.-M.Leger"
"M.Goursolle"
"A.Carpy"
_chemical_name_systematic
;
1-(4-Hydroxyphenyl)-2-(3-phenyl-1-methylpropyl)-amino-ethanol hydrochloride
;
_chemical_name_common
;
Nylidrin hydrochloride
;
_cell_volume   3575.972
_exptl_crystal_density_diffrn 1.248
_exptl_special_details
;
adrenergic agent

;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.044
_refine_ls_wR_factor_gt 0.044
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,z
3 x,1/2-y,1/2+z
4 1/2-x,-y,1/2+z
5 -x,-y,-z
6 -1/2+x,-1/2-y,-z
7 -x,-1/2+y,-1/2-z
8 -1/2+x,y,-1/2-z
_cell_length_a 7.622(1)
_cell_length_b 19.906(2)
_cell_length_c 23.569(3)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.49490 0.82190 0.04850
C2 C 0.57090 0.79440 0.09680
C3 C 0.60240 0.72580 0.09900
C4 C 0.55840 0.68390 0.05390
C5 C 0.48300 0.71250 0.00580
C6 C 0.45400 0.78080 0.00280
C7 C 0.59580 0.60910 0.05780
O1 O 0.62750 0.57900 0.00340
C8 C 0.43640 0.57230 0.08410
N1 N 0.49430 0.50070 0.09680
C9 C 0.38620 0.46570 0.14320
C10 C 0.40910 0.50470 0.19880
C11 C 0.45910 0.39460 0.14770
C12 C 0.33650 0.34940 0.18310
C13 C 0.41010 0.27880 0.18870
C14 C 0.49510 0.25890 0.23810
C15 C 0.56170 0.19410 0.24370
C16 C 0.54390 0.14810 0.20020
C17 C 0.45930 0.16800 0.15100
C18 C 0.39240 0.23230 0.14490
C19 C 0.27220 0.57120 0.04730
O2 O 0.45550 0.88860 0.04370
Cl1 Cl 0.61360 0.01960 0.13120
H1 H 0.60400 0.82400 0.12800
H2 H 0.66000 0.70500 0.13600
H3 H 0.45400 0.68300 -0.02700
H4 H 0.40100 0.80100 -0.03200
H5 H 0.70900 0.60200 0.08300
H6 H 0.71300 0.59500 -0.02100
H7 H 0.40700 0.59500 0.12200
H8 H 0.61300 0.50200 0.11100
H9 H 0.47800 0.47400 0.06300
H10 H 0.25000 0.46400 0.13200
H11 H 0.54600 0.51000 0.20000
H12 H 0.38000 0.55400 0.20100
H13 H 0.37000 0.47900 0.23000
H14 H 0.58400 0.39500 0.16600
H15 H 0.47000 0.37500 0.10900
H16 H 0.21500 0.34700 0.16500
H17 H 0.31800 0.37100 0.22200
H18 H 0.51400 0.29200 0.26900
H19 H 0.62200 0.18100 0.28000
H20 H 0.59300 0.10100 0.20500
H21 H 0.44800 0.13400 0.12000
H22 H 0.32900 0.24600 0.10700
H23 H 0.30300 0.55100 0.00800
H24 H 0.24500 0.61500 0.04500
H25 H 0.15500 0.54900 0.06300
H26 H 0.50600 0.91500 0.07300
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 C2 1.390 1_555 1_555
C2 C3 1.387 1_555 1_555
C3 C4 1.392 1_555 1_555
C4 C5 1.393 1_555 1_555
C5 C6 1.379 1_555 1_555
C6 C1 1.388 1_555 1_555
C7 C4 1.519 1_555 1_555
O1 C7 1.436 1_555 1_555
C8 C7 1.548 1_555 1_555
N1 C8 1.522 1_555 1_555
C9 N1 1.536 1_555 1_555
C10 C9 1.533 1_555 1_555
C11 C9 1.524 1_555 1_555
C12 C11 1.542 1_555 1_555
C13 C12 1.519 1_555 1_555
C14 C13 1.390 1_555 1_555
C15 C14 1.392 1_555 1_555
C16 C15 1.381 1_555 1_555
C17 C16 1.385 1_555 1_555
C18 C13 1.393 1_555 1_555
C19 C8 1.523 1_555 1_555
O2 C1 1.366 1_555 1_555
H1 C2 0.975 1_555 1_555
H2 C3 1.060 1_555 1_555
H3 C5 0.996 1_555 1_555
H4 C6 0.999 1_555 1_555
H5 C7 1.057 1_555 1_555
H6 O1 0.926 1_555 1_555
H7 C8 1.026 1_555 1_555
H8 N1 0.965 1_555 1_555
H9 N1 0.966 1_555 1_555
H10 C9 1.072 1_555 1_555
H11 C10 1.049 1_555 1_555
H12 C10 1.007 1_555 1_555
H13 C10 0.944 1_555 1_555
H14 C11 1.045 1_555 1_555
H15 C11 0.996 1_555 1_555
H16 C12 1.021 1_555 1_555
H17 C12 1.022 1_555 1_555
H18 C14 0.993 1_555 1_555
H19 C15 1.006 1_555 1_555
H20 C16 1.016 1_555 1_555
H21 C17 1.000 1_555 1_555
H22 C18 1.052 1_555 1_555
H23 C19 1.037 1_555 1_555
H24 C19 0.898 1_555 1_555
H25 C19 1.063 1_555 1_555
H26 O2 0.949 1_555 1_555
C17 C18 1.385 1_555 1_555
#END

data_CSD_CIF_BENPUG
_audit_creation_date 2004-06-01
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD BENPUG
_database_code_depnum_ccdc_archive 'CCDC 201872'
_chemical_formula_sum 'C70 H64 Cl18 N4 P4 Pt1'
_chemical_formula_moiety
;
C62 H48 N4 P4 Pt1 2+,2(Cl1 1-),8(C1 H2 Cl2)
;
_journal_coden_Cambridge 1290
_journal_year 2004
_journal_page_first 530
_journal_name_full 'Eur.J.Inorg.Chem. '
loop_
_publ_author_name
"Zhaofu Fei"
"R.Scopelliti"
"P.J.Dyson"
_chemical_name_systematic
;
bis(2-cyanophenyliminotetraphenyldiphosphane)-platinum dichloride 
dichloromethane solvate
;
_cell_volume   4113.117
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.549
_exptl_crystal_description 'prismatic'
_diffrn_ambient_temperature 140
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0254
_refine_ls_wR_factor_gt 0.0254
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,1/2+z
3 -x,-y,-z
4 -1/2-x,-1/2+y,-1/2-z
_cell_length_a 13.0331(6)
_cell_length_b 21.2595(11)
_cell_length_c 15.7534(8)
_cell_angle_alpha 90
_cell_angle_beta 109.556(5)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
P 1.05
Pt 1.50
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pt1 Pt 0.00000 0.00000 0.00000
P1 P -0.09093(7) 0.06049(4) 0.07337(5)
P2 P -0.06927(7) -0.06546(4) 0.08397(5)
N1 N -0.1182(2) -0.00361(11) 0.12878(17)
N2 N -0.3933(3) -0.02132(15) -0.0313(2)
C1 C -0.1875(3) -0.00700(13) 0.1835(2)
C2 C -0.3011(3) -0.01378(14) 0.1422(2)
C3 C -0.3681(3) -0.01828(16) 0.1958(2)
H1 H -0.44470 -0.02260 0.16840
C4 C -0.3217(3) -0.01633(16) 0.2888(2)
H2 H -0.36670 -0.01940 0.32520
C5 C -0.2098(3) -0.00996(16) 0.3291(2)
H3 H -0.17880 -0.00920 0.39290
C6 C -0.1426(3) -0.00471(15) 0.2767(2)
H4 H -0.06620 0.00040 0.30480
C7 C -0.3512(3) -0.01760(16) 0.0452(2)
C8 C -0.2150(3) 0.10025(15) 0.0095(2)
C9 C -0.2558(3) 0.09403(16) -0.0840(2)
H5 H -0.21760 0.06950 -0.11400
C10 C -0.3525(3) 0.12370(18) -0.1334(2)
H6 H -0.37990 0.11990 -0.19710
C11 C -0.4085(3) 0.15861(19) -0.0897(3)
H7 H -0.47490 0.17850 -0.12360
C12 C -0.3687(3) 0.16519(19) 0.0038(3)
H8 H -0.40800 0.18930 0.03330
C13 C -0.2718(3) 0.13641(16) 0.0535(2)
H9 H -0.24390 0.14120 0.11710
C14 C -0.0112(3) 0.11748(15) 0.1524(2)
C15 C -0.0143(3) 0.18026(16) 0.1255(3)
H10 H -0.06430 0.19310 0.06910
C16 C 0.0558(3) 0.22388(17) 0.1814(3)
H11 H 0.05350 0.26660 0.16320
C17 C 0.1289(3) 0.20527(18) 0.2635(3)
H12 H 0.17640 0.23520 0.30170
C18 C 0.1328(3) 0.14297(18) 0.2899(3)
H13 H 0.18350 0.13020 0.34620
C19 C 0.0631(3) 0.09915(17) 0.2347(2)
H14 H 0.06620 0.05650 0.25320
C20 C 0.0257(3) -0.11191(15) 0.1707(2)
C21 C 0.0929(3) -0.08598(16) 0.2518(2)
H15 H 0.08370 -0.04330 0.26550
C22 C 0.1728(3) -0.12205(17) 0.3125(2)
H16 H 0.21780 -0.10400 0.36750
C23 C 0.1873(3) -0.18433(17) 0.2930(2)
H17 H 0.24230 -0.20900 0.33460
C24 C 0.1216(3) -0.21042(17) 0.2130(3)
H18 H 0.13200 -0.25300 0.19960
C25 C 0.0406(3) -0.17505(16) 0.1522(2)
H19 H -0.00480 -0.19370 0.09780
C26 C -0.1776(3) -0.11836(14) 0.0274(2)
C27 C -0.2245(3) -0.15636(16) 0.0769(2)
H20 H -0.19740 -0.15530 0.14090
C28 C -0.3105(3) -0.19551(17) 0.0325(3)
H21 H -0.34230 -0.22150 0.06610
C29 C -0.3501(3) -0.19683(18) -0.0603(3)
H22 H -0.40910 -0.22390 -0.09040
C30 C -0.3048(3) -0.15902(18) -0.1101(3)
H23 H -0.33300 -0.16010 -0.17400
C31 C -0.2183(3) -0.11960(15) -0.0667(2)
H24 H -0.18700 -0.09370 -0.10070
Cl1 Cl 0.16288(8) 0.01568(4) 0.43815(6)
Cl2 Cl -0.54189(9) -0.06170(5) 0.40116(7)
Cl3 Cl -0.63407(10) 0.02735(6) 0.25453(7)
C32 C -0.6060(4) 0.0122(2) 0.3706(3)
H25 H -0.55820 0.04570 0.40650
H26 H -0.67490 0.01280 0.38420
Cl4 Cl -0.13042(9) 0.31663(5) -0.01275(7)
Cl5 Cl -0.17511(11) 0.31793(6) 0.15748(8)
C33 C -0.2240(4) 0.3372(2) 0.0417(3)
H27 H -0.29360 0.31490 0.01230
H28 H -0.23860 0.38290 0.03490
Cl6 Cl -0.02870(11) -0.15754(6) 0.41997(11)
Cl7 Cl 0.08812(13) -0.15704(6) 0.61465(11)
C34 C 0.0377(4) -0.1108(2) 0.5161(4)
H29 H 0.09880 -0.08780 0.50620
H30 H -0.01420 -0.07940 0.52430
Cl8 Cl 0.13701(12) 0.28485(6) -0.25821(9)
Cl9 Cl 0.09219(18) 0.34578(9) -0.10951(14)
C35 C 0.1158(4) 0.3558(2) -0.2123(4)
H31 H 0.05250 0.37740 -0.25560
H32 H 0.18040 0.38300 -0.20240
P1B P 0.09093(7) -0.06049(4) -0.07337(5)
N1B N 0.1182(2) 0.00361(11) -0.12878(17)
P2B P 0.06927(7) 0.06546(4) -0.08397(5)
C20B C -0.0257(3) 0.11191(15) -0.1707(2)
C21B C -0.0929(3) 0.08598(16) -0.2518(2)
H15B H -0.08370 0.04330 -0.26550
C22B C -0.1728(3) 0.12205(17) -0.3125(2)
H16B H -0.21780 0.10400 -0.36750
C23B C -0.1873(3) 0.18433(17) -0.2930(2)
H17B H -0.24230 0.20900 -0.33460
C24B C -0.1216(3) 0.21042(17) -0.2130(3)
H18B H -0.13200 0.25300 -0.19960
C25B C -0.0406(3) 0.17505(16) -0.1522(2)
H19B H 0.00480 0.19370 -0.09780
C26B C 0.1776(3) 0.11836(14) -0.0274(2)
C27B C 0.2245(3) 0.15636(16) -0.0769(2)
H20B H 0.19740 0.15530 -0.14090
C28B C 0.3105(3) 0.19551(17) -0.0325(3)
H21B H 0.34230 0.22150 -0.06610
C29B C 0.3501(3) 0.19683(18) 0.0603(3)
H22B H 0.40910 0.22390 0.09040
C30B C 0.3048(3) 0.15902(18) 0.1101(3)
H23B H 0.33300 0.16010 0.17400
C31B C 0.2183(3) 0.11960(15) 0.0667(2)
H24B H 0.18700 0.09370 0.10070
C1B C 0.1875(3) 0.00700(13) -0.1835(2)
C2B C 0.3011(3) 0.01378(14) -0.1422(2)
C3B C 0.3681(3) 0.01828(16) -0.1958(2)
H1B H 0.44470 0.02260 -0.16840
C4B C 0.3217(3) 0.01633(16) -0.2888(2)
H2B H 0.36670 0.01940 -0.32520
C5B C 0.2098(3) 0.00996(16) -0.3291(2)
H3B H 0.17880 0.00920 -0.39290
C6B C 0.1426(3) 0.00471(15) -0.2767(2)
H4B H 0.06620 -0.00040 -0.30480
C7B C 0.3512(3) 0.01760(16) -0.0452(2)
N2B N 0.3933(3) 0.02132(15) 0.0313(2)
C8B C 0.2150(3) -0.10025(15) -0.0095(2)
C9B C 0.2558(3) -0.09403(16) 0.0840(2)
H5B H 0.21760 -0.06950 0.11400
C10B C 0.3525(3) -0.12370(18) 0.1334(2)
H6B H 0.37990 -0.11990 0.19710
C11B C 0.4085(3) -0.15861(19) 0.0897(3)
H7B H 0.47490 -0.17850 0.12360
C12B C 0.3687(3) -0.16519(19) -0.0038(3)
H8B H 0.40800 -0.18930 -0.03330
C13B C 0.2718(3) -0.13641(16) -0.0535(2)
H9B H 0.24390 -0.14120 -0.11710
C14B C 0.0112(3) -0.11748(15) -0.1524(2)
C15B C 0.0143(3) -0.18026(16) -0.1255(3)
H10B H 0.06430 -0.19310 -0.06910
C16B C -0.0558(3) -0.22388(17) -0.1814(3)
H11B H -0.05350 -0.26660 -0.16320
C17B C -0.1289(3) -0.20527(18) -0.2635(3)
H12B H -0.17640 -0.23520 -0.30170
C18B C -0.1328(3) -0.14297(18) -0.2899(3)
H13B H -0.18350 -0.13020 -0.34620
C19B C -0.0631(3) -0.09915(17) -0.2347(2)
H14B H -0.06620 -0.05650 -0.25320
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt1 P1 2.305 1_555 1_555
P1 N1 1.718 1_555 1_555
P2 Pt1 2.302 1_555 1_555
N1 P2 1.713 1_555 1_555
N2 C7 1.148 1_555 1_555
C1 N1 1.444 1_555 1_555
C2 C1 1.411 1_555 1_555
C3 C2 1.407 1_555 1_555
H1 C3 0.950 1_555 1_555
C4 C3 1.386 1_555 1_555
H2 C4 0.950 1_555 1_555
C5 C4 1.389 1_555 1_555
H3 C5 0.950 1_555 1_555
C6 C1 1.388 1_555 1_555
H4 C6 0.951 1_555 1_555
C7 C2 1.449 1_555 1_555
C8 P1 1.803 1_555 1_555
C9 C8 1.395 1_555 1_555
H5 C9 0.949 1_555 1_555
C10 C9 1.391 1_555 1_555
H6 C10 0.949 1_555 1_555
C11 C10 1.376 1_555 1_555
H7 C11 0.951 1_555 1_555
C12 C11 1.395 1_555 1_555
H8 C12 0.949 1_555 1_555
C13 C8 1.401 1_555 1_555
H9 C13 0.950 1_555 1_555
C14 P1 1.798 1_555 1_555
C15 C14 1.397 1_555 1_555
H10 C15 0.949 1_555 1_555
C16 C15 1.390 1_555 1_555
H11 C16 0.950 1_555 1_555
C17 C16 1.383 1_555 1_555
H12 C17 0.949 1_555 1_555
C18 C17 1.384 1_555 1_555
H13 C18 0.951 1_555 1_555
C19 C14 1.389 1_555 1_555
H14 C19 0.949 1_555 1_555
C20 P2 1.801 1_555 1_555
C21 C20 1.398 1_555 1_555
H15 C21 0.950 1_555 1_555
C22 C21 1.386 1_555 1_555
H16 C22 0.950 1_555 1_555
C23 C22 1.386 1_555 1_555
H17 C23 0.951 1_555 1_555
C24 C23 1.381 1_555 1_555
H18 C24 0.949 1_555 1_555
C25 C20 1.401 1_555 1_555
H19 C25 0.950 1_555 1_555
C26 P2 1.792 1_555 1_555
C27 C26 1.398 1_555 1_555
H20 C27 0.950 1_555 1_555
C28 C27 1.383 1_555 1_555
H21 C28 0.951 1_555 1_555
C29 C28 1.378 1_555 1_555
H22 C29 0.950 1_555 1_555
C30 C29 1.386 1_555 1_555
H23 C30 0.949 1_555 1_555
C31 C26 1.398 1_555 1_555
H24 C31 0.950 1_555 1_555
Cl2 C32 1.769 1_555 1_555
Cl3 C32 1.770 1_555 1_555
C32 H25 0.990 1_555 1_555
H26 C32 0.991 1_555 1_555
Cl4 C33 1.765 1_555 1_555
Cl5 C33 1.767 1_555 1_555
C33 H27 0.990 1_555 1_555
H28 C33 0.989 1_555 1_555
Cl6 C34 1.775 1_555 1_555
Cl7 C34 1.768 1_555 1_555
C34 H29 0.990 1_555 1_555
H30 C34 0.989 1_555 1_555
Cl8 C35 1.734 1_555 1_555
Cl9 C35 1.759 1_555 1_555
C35 H31 0.990 1_555 1_555
H32 C35 0.990 1_555 1_555
P1B Pt1 2.305 1_555 1_555
N1B P1B 1.718 1_555 1_555
P2B Pt1 2.302 1_555 1_555
C20B P2B 1.801 1_555 1_555
C21B C20B 1.398 1_555 1_555
H15B C21B 0.950 1_555 1_555
C22B C21B 1.386 1_555 1_555
H16B C22B 0.950 1_555 1_555
C23B C22B 1.386 1_555 1_555
H17B C23B 0.951 1_555 1_555
C24B C23B 1.381 1_555 1_555
H18B C24B 0.949 1_555 1_555
C25B C20B 1.401 1_555 1_555
H19B C25B 0.950 1_555 1_555
C26B P2B 1.792 1_555 1_555
C27B C26B 1.398 1_555 1_555
H20B C27B 0.950 1_555 1_555
C28B C27B 1.383 1_555 1_555
H21B C28B 0.951 1_555 1_555
C29B C28B 1.378 1_555 1_555
H22B C29B 0.950 1_555 1_555
C30B C29B 1.386 1_555 1_555
H23B C30B 0.949 1_555 1_555
C31B C26B 1.398 1_555 1_555
H24B C31B 0.950 1_555 1_555
C1B N1B 1.444 1_555 1_555
C2B C1B 1.411 1_555 1_555
C3B C2B 1.407 1_555 1_555
H1B C3B 0.950 1_555 1_555
C4B C3B 1.386 1_555 1_555
H2B C4B 0.950 1_555 1_555
C5B C4B 1.389 1_555 1_555
H3B C5B 0.950 1_555 1_555
C6B C1B 1.388 1_555 1_555
H4B C6B 0.951 1_555 1_555
C7B C2B 1.449 1_555 1_555
N2B C7B 1.148 1_555 1_555
C8B P1B 1.803 1_555 1_555
C9B C8B 1.395 1_555 1_555
H5B C9B 0.949 1_555 1_555
C10B C9B 1.391 1_555 1_555
H6B C10B 0.949 1_555 1_555
C11B C10B 1.376 1_555 1_555
H7B C11B 0.951 1_555 1_555
C12B C11B 1.395 1_555 1_555
H8B C12B 0.949 1_555 1_555
C13B C8B 1.401 1_555 1_555
H9B C13B 0.950 1_555 1_555
C14B P1B 1.798 1_555 1_555
C15B C14B 1.397 1_555 1_555
H10B C15B 0.949 1_555 1_555
C16B C15B 1.390 1_555 1_555
H11B C16B 0.950 1_555 1_555
C17B C16B 1.383 1_555 1_555
H12B C17B 0.949 1_555 1_555
C18B C17B 1.384 1_555 1_555
H13B C18B 0.951 1_555 1_555
C19B C14B 1.389 1_555 1_555
H14B C19B 0.949 1_555 1_555
C5 C6 1.395 1_555 1_555
C12 C13 1.386 1_555 1_555
C18 C19 1.386 1_555 1_555
C24 C25 1.386 1_555 1_555
C30 C31 1.387 1_555 1_555
N1B P2B 1.713 1_555 1_555
C24B C25B 1.386 1_555 1_555
C30B C31B 1.387 1_555 1_555
C5B C6B 1.395 1_555 1_555
C12B C13B 1.386 1_555 1_555
C18B C19B 1.386 1_555 1_555
#END

data_CSD_CIF_BENZID08
_audit_creation_date 2012-10-02
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD BENZID08
_database_code_depnum_ccdc_archive 'CCDC 881696'
_chemical_formula_sum 'C12 H14 Cl2 N2'
_chemical_formula_moiety
;
C12 H14 N2 2+,2(Cl1 1-)
;
_journal_coden_Cambridge 1147
_journal_volume 12
_journal_year 2012
_journal_page_first 3526
_journal_name_full 'Cryst.Growth Des. '
loop_
_publ_author_name
"A.A.Hoser"
"K.N.Jarzembska"
"L.Dobrzycki"
"M.J.Gutmann"
"K.Wozniak"
_chemical_name_systematic
;
Biphenyl-4,4'-diaminium dichloride
;
_chemical_name_common
;
Benzidine dihydrochloride
;
_cell_volume    591.719
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.443
_exptl_special_details
;
triclinic polymorph

;
_exptl_crystal_description 'prismatic'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.011
_refine_ls_wR_factor_gt 0.011
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 6.5584(3)
_cell_length_b 7.6553(4)
_cell_length_c 12.6078(6)
_cell_angle_alpha 85.228(4)
_cell_angle_beta 76.738(4)
_cell_angle_gamma 73.866(4)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.040120(5) 0.176074(4) 0.080874(2)
Cl2 Cl 0.460253(5) 0.324931(4) 0.911394(2)
N1 N 1.10309(2) 0.566122(17) 0.115571(9)
N2 N 0.41174(2) 0.923501(18) 0.886287(9)
C1 C 0.99398(2) 0.619108(17) 0.226933(9)
C2 C 0.93457(2) 0.490353(17) 0.302683(10)
C3 C 0.83683(2) 0.542669(18) 0.409541(10)
C4 C 0.794639(19) 0.722488(16) 0.441616(9)
C5 C 0.85545(2) 0.849033(17) 0.362438(10)
C6 C 0.95689(2) 0.798022(18) 0.25581(1)
C7 C 0.51276(2) 0.871029(18) 0.773734(9)
C8 C 0.63251(2) 0.977177(19) 0.706831(10)
C9 C 0.72235(2) 0.928587(19) 0.598748(10)
C10 C 0.69383(2) 0.775660(17) 0.556167(9)
C11 C 0.57208(2) 0.671941(18) 0.626401(10)
C12 C 0.48183(2) 0.718049(18) 0.734867(10)
H1 H 1.10213 0.43384 0.10132
H2 H 1.26364 0.57556 0.09880
H3 H 1.03393 0.65275 0.05725
H4 H 0.96753 0.35051 0.27862
H5 H 0.41347 1.05686 0.89826
H6 H 0.48799 0.83835 0.94338
H7 H 0.25171 0.91450 0.90537
H8 H 0.79945 0.43892 0.46890
H9 H 0.82057 0.99021 0.38286
H10 H 1.00789 0.89800 0.19510
H11 H 0.65317 1.09696 0.73897
H12 H 0.81687 1.01236 0.54834
H13 H 0.54412 0.55217 0.59692
H14 H 0.38760 0.63644 0.78828
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
N1 C1 1.456 1_555 1_555
N2 C7 1.459 1_555 1_555
C1 C2 1.386 1_555 1_555
C2 C3 1.392 1_555 1_555
C3 C4 1.402 1_555 1_555
C4 C5 1.402 1_555 1_555
C5 C6 1.391 1_555 1_555
C6 C1 1.387 1_555 1_555
C7 C8 1.388 1_555 1_555
C8 C9 1.392 1_555 1_555
C9 C10 1.402 1_555 1_555
C10 C4 1.483 1_555 1_555
C11 C10 1.401 1_555 1_555
C12 C7 1.388 1_555 1_555
H1 N1 1.045 1_555 1_555
H2 N1 1.047 1_555 1_555
H3 N1 1.044 1_555 1_555
H4 C2 1.086 1_555 1_555
H5 N2 1.048 1_555 1_555
H6 N2 1.048 1_555 1_555
H7 N2 1.042 1_555 1_555
H8 C3 1.084 1_555 1_555
H9 C5 1.081 1_555 1_555
H10 C6 1.100 1_555 1_555
H11 C8 1.086 1_555 1_555
H12 C9 1.083 1_555 1_555
H13 C11 1.093 1_555 1_555
H14 C12 1.086 1_555 1_555
C11 C12 1.392 1_555 1_555
#END

data_CSD_CIF_BENZID11
_audit_creation_date 2015-12-19
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD BENZID11
_database_code_depnum_ccdc_archive 'CCDC 1442595'
_chemical_formula_sum 'C12 H14 Cl2 N2'
_chemical_formula_moiety
;
C12 H14 N2 2+,2(Cl1 1-)
;
_journal_coeditor_code "fc5011"
_journal_coden_Cambridge 1742
_journal_volume 3
_journal_year 2016
_journal_page_first 61
_journal_name_full 'IUCrJ '
loop_
_publ_author_name
"W.F.Sanjuan-Szklarz"
"A.A.Hoser"
"M.Gutmann"
"A..Madsen"
"K.Wozniak"
_chemical_name_systematic
;
Biphenyl-4,4'-diaminium dichloride
;
_chemical_name_common
;
Benzidine dihydrochloride
;
_cell_volume    594.579
_exptl_crystal_density_diffrn 1.436
_exptl_special_details
;
Study temperature given as 373 K in CIF

;
_diffrn_ambient_temperature 100
_diffrn_special_details
;
twin

;
_refine_special_details
;
Independent Atom Model (IAM) refinement with 2theta max = 80 degrees

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0179
_refine_ls_wR_factor_gt 0.0179
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 6.5705(11)
_cell_length_b 7.6756(14)
_cell_length_c 12.6098(18)
_cell_angle_alpha 85.165(13)
_cell_angle_beta 76.785(13)
_cell_angle_gamma 73.868(16)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.040122(12) 0.176093(10) 0.080872(6)
Cl2 Cl 0.460286(13) 0.324905(10) 0.911389(6)
N1 N 1.10310(5) 0.56615(4) 0.11555(2)
N2 N 0.41171(5) 0.92349(4) 0.88630(2)
C1 C 0.99390(5) 0.61917(4) 0.22703(2)
C2 C 0.93455(5) 0.49037(4) 0.30269(3)
C3 C 0.83684(5) 0.54270(4) 0.40953(3)
C4 C 0.79469(5) 0.72249(4) 0.44159(3)
C5 C 0.85544(6) 0.84902(4) 0.36244(3)
C6 C 0.95685(6) 0.79800(4) 0.25585(3)
C7 C 0.51285(5) 0.87098(4) 0.77362(3)
C8 C 0.63266(6) 0.97710(4) 0.70679(3)
C9 C 0.72238(6) 0.92858(5) 0.59878(3)
C10 C 0.69380(5) 0.77563(4) 0.55619(3)
C11 C 0.57200(5) 0.67197(4) 0.62641(3)
C12 C 0.48182(5) 0.71807(4) 0.73482(3)
H1 H 1.1015(17) 0.4600(14) 0.1025(8)
H2 H 1.2411(16) 0.5710(13) 0.1010(8)
H3 H 1.0415(16) 0.6380(14) 0.0659(8)
H4 H 0.9685(14) 0.3660(11) 0.2824(7)
H5 H 0.4145(17) 1.0312(14) 0.8973(8)
H6 H 0.4777(16) 0.8522(13) 0.9355(8)
H7 H 0.2747(16) 0.9197(13) 0.9036(8)
H8 H 0.8062(14) 0.4478(11) 0.4630(7)
H9 H 0.8190(13) 0.9777(10) 0.3789(6)
H10 H 0.9965(14) 0.8876(11) 0.2020(7)
H11 H 0.6557(13) 1.0789(10) 0.7351(6)
H12 H 0.8095(14) 1.0013(11) 0.5542(7)
H13 H 0.5412(13) 0.5674(11) 0.6007(6)
H14 H 0.3946(14) 0.6469(11) 0.7802(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
N1 C1 1.459 1_555 1_555
N2 C7 1.463 1_555 1_555
C1 C2 1.387 1_555 1_555
C2 C3 1.393 1_555 1_555
C3 C4 1.405 1_555 1_555
C4 C5 1.403 1_555 1_555
C5 C6 1.392 1_555 1_555
C6 C1 1.390 1_555 1_555
C7 C8 1.389 1_555 1_555
C8 C9 1.392 1_555 1_555
C9 C10 1.406 1_555 1_555
C10 C4 1.485 1_555 1_555
C11 C10 1.403 1_555 1_555
C12 C7 1.391 1_555 1_555
H1 N1 0.848 1_555 1_555
H2 N1 0.894 1_555 1_555
H3 N1 0.891 1_555 1_555
H4 C2 0.961 1_555 1_555
H5 N2 0.856 1_555 1_555
H6 N2 0.898 1_555 1_555
H7 N2 0.885 1_555 1_555
H8 C3 0.981 1_555 1_555
H9 C5 0.978 1_555 1_555
H10 C6 0.971 1_555 1_555
H11 C8 0.948 1_555 1_555
H12 C9 0.966 1_555 1_555
H13 C11 0.977 1_555 1_555
H14 C12 0.962 1_555 1_555
C11 C12 1.393 1_555 1_555
#END

data_CSD_CIF_BENZID13
_audit_creation_date 2015-12-19
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD BENZID13
_database_code_depnum_ccdc_archive 'CCDC 1442597'
_chemical_formula_sum 'C12 H14 Cl2 N2'
_chemical_formula_moiety
;
C12 H14 N2 2+,2(Cl1 1-)
;
_journal_coeditor_code "fc5011"
_journal_coden_Cambridge 1742
_journal_volume 3
_journal_year 2016
_journal_page_first 61
_journal_name_full 'IUCrJ '
loop_
_publ_author_name
"W.F.Sanjuan-Szklarz"
"A.A.Hoser"
"M.Gutmann"
"A..Madsen"
"K.Wozniak"
_chemical_name_systematic
;
Biphenyl-4,4'-diaminium dichloride
;
_chemical_name_common
;
Benzidine dihydrochloride
;
_cell_volume    594.593
_exptl_crystal_density_diffrn 1.437
_diffrn_ambient_temperature 100
_refine_special_details
;
Transferable Aspherical Atom Model (TAAM) refinement with 2theta max = 50 
degrees
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0091
_refine_ls_wR_factor_gt 0.0091
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 6.57
_cell_length_b 7.676
_cell_length_c 12.61
_cell_angle_alpha 85.17
_cell_angle_beta 76.79
_cell_angle_gamma 73.87
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.04005(1) 0.17610(1) 0.080860(1)
Cl2 Cl 0.46033(1) 0.32491(1) 0.911370(1)
N1 N 1.10327(6) 0.56608(5) 0.11551(3)
N2 N 0.41161(6) 0.92346(5) 0.88634(3)
C1 C 0.99400(6) 0.61910(5) 0.22691(3)
C2 C 0.93459(6) 0.49040(5) 0.30272(3)
C3 C 0.83687(6) 0.54264(5) 0.40953(3)
C4 C 0.79466(6) 0.72248(5) 0.44167(3)
C5 C 0.85548(6) 0.84905(5) 0.36241(3)
C6 C 0.95684(6) 0.79797(5) 0.25582(3)
C7 C 0.51286(6) 0.87098(5) 0.77372(3)
C8 C 0.63267(6) 0.97699(5) 0.70682(3)
C9 C 0.72242(6) 0.92856(5) 0.59878(3)
C10 C 0.69385(6) 0.77563(5) 0.55612(3)
C11 C 0.57197(6) 0.67200(5) 0.62645(3)
C12 C 0.48179(6) 0.71806(5) 0.73480(3)
H1 H 1.105(1) 0.440(1) 0.1013(6)
H2 H 1.253(1) 0.5779(9) 0.0992(6)
H3 H 1.034(1) 0.652(1) 0.0602(6)
H4 H 0.9692(8) 0.3529(7) 0.2804(4)
H5 H 0.409(1) 1.050(1) 0.8986(6)
H6 H 0.483(1) 0.8395(10) 0.9415(6)
H7 H 0.259(1) 0.9136(9) 0.9051(5)
H8 H 0.8027(8) 0.4403(7) 0.4676(4)
H9 H 0.8179(8) 0.9887(7) 0.3816(4)
H10 H 1.0036(8) 0.8944(7) 0.1982(4)
H11 H 0.6563(8) 1.0921(7) 0.7373(4)
H12 H 0.8175(8) 1.0083(7) 0.5505(4)
H13 H 0.5423(8) 0.5575(7) 0.5982(4)
H14 H 0.3904(8) 0.6397(7) 0.7850(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
N1 C1 1.459 1_555 1_555
N2 C7 1.462 1_555 1_555
C1 C2 1.388 1_555 1_555
C2 C3 1.393 1_555 1_555
C3 C4 1.406 1_555 1_555
C4 C5 1.404 1_555 1_555
C5 C6 1.392 1_555 1_555
C6 C1 1.391 1_555 1_555
C7 C8 1.389 1_555 1_555
C8 C9 1.392 1_555 1_555
C9 C10 1.406 1_555 1_555
C10 C4 1.483 1_555 1_555
C11 C10 1.404 1_555 1_555
C12 C7 1.392 1_555 1_555
H1 N1 0.995 1_555 1_555
H2 N1 0.986 1_555 1_555
H3 N1 1.015 1_555 1_555
H4 C2 1.064 1_555 1_555
H5 N2 0.991 1_555 1_555
H6 N2 1.012 1_555 1_555
H7 N2 0.999 1_555 1_555
H8 C3 1.063 1_555 1_555
H9 C5 1.067 1_555 1_555
H10 C6 1.051 1_555 1_555
H11 C8 1.055 1_555 1_555
H12 C9 1.054 1_555 1_555
H13 C11 1.057 1_555 1_555
H14 C12 1.042 1_555 1_555
C11 C12 1.392 1_555 1_555
#END

data_CSD_CIF_BENZID14
_audit_creation_date 2015-12-19
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD BENZID14
_database_code_depnum_ccdc_archive 'CCDC 1442598'
_chemical_formula_sum 'C12 H14 Cl2 N2'
_chemical_formula_moiety
;
C12 H14 N2 2+,2(Cl1 1-)
;
_journal_coeditor_code "fc5011"
_journal_coden_Cambridge 1742
_journal_volume 3
_journal_year 2016
_journal_page_first 61
_journal_name_full 'IUCrJ '
loop_
_publ_author_name
"W.F.Sanjuan-Szklarz"
"A.A.Hoser"
"M.Gutmann"
"A..Madsen"
"K.Wozniak"
_chemical_name_systematic
;
Biphenyl-4,4'-diaminium dichloride
;
_chemical_name_common
;
Benzidine dihydrochloride
;
_cell_volume    594.593
_exptl_crystal_density_diffrn 1.437
_diffrn_ambient_temperature 100
_refine_special_details
;
Transferable Aspherical Atom Model (TAAM) refinement with 2theta max = 80 
degrees
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0092
_refine_ls_wR_factor_gt 0.0092
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 6.57
_cell_length_b 7.676
_cell_length_c 12.61
_cell_angle_alpha 85.17
_cell_angle_beta 76.79
_cell_angle_gamma 73.87
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.040100(1) 0.17609 0.08087
Cl2 Cl 0.460285(1) 0.32492 0.91139
N1 N 1.10316(2) 0.56610(2) 0.11554(1)
N2 N 0.41172(2) 0.92349(2) 0.88632(1)
C1 C 0.99401(2) 0.61912(2) 0.22694(1)
C2 C 0.93456(2) 0.49033(2) 0.30268(1)
C3 C 0.83682(3) 0.54263(2) 0.40955(1)
C4 C 0.79464(2) 0.72249(2) 0.44163(1)
C5 C 0.85545(3) 0.84907(2) 0.36245(1)
C6 C 0.95691(3) 0.79804(2) 0.25580(1)
C7 C 0.51278(2) 0.87101(2) 0.77373(1)
C8 C 0.63259(3) 0.97714(2) 0.70682(1)
C9 C 0.72240(3) 0.92860(2) 0.59874(1)
C10 C 0.69383(2) 0.77564(2) 0.55615(1)
C11 C 0.57204(3) 0.67194(2) 0.62640(1)
C12 C 0.48180(3) 0.71802(2) 0.73486(1)
H1 H 1.1052(9) 0.4393(8) 0.1007(5)
H2 H 1.254(1) 0.5776(7) 0.0988(5)
H3 H 1.0331(10) 0.6517(8) 0.0593(5)
H4 H 0.9689(7) 0.3525(6) 0.2800(3)
H5 H 0.4091(9) 1.0513(8) 0.8989(4)
H6 H 0.4839(9) 0.8401(8) 0.9423(5)
H7 H 0.2589(10) 0.9140(7) 0.9050(4)
H8 H 0.8024(7) 0.4398(6) 0.4681(3)
H9 H 0.8177(7) 0.9889(6) 0.3815(3)
H10 H 1.0034(7) 0.8948(5) 0.1978(3)
H11 H 0.6566(7) 1.0924(6) 0.7375(3)
H12 H 0.8175(7) 1.0087(6) 0.5499(3)
H13 H 0.5417(7) 0.5568(6) 0.5979(3)
H14 H 0.3905(7) 0.6392(5) 0.7855(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
N1 C1 1.458 1_555 1_555
N2 C7 1.461 1_555 1_555
C1 C2 1.388 1_555 1_555
C2 C3 1.394 1_555 1_555
C3 C4 1.406 1_555 1_555
C4 C5 1.404 1_555 1_555
C5 C6 1.393 1_555 1_555
C6 C1 1.391 1_555 1_555
C7 C8 1.390 1_555 1_555
C8 C9 1.393 1_555 1_555
C9 C10 1.406 1_555 1_555
C10 C4 1.484 1_555 1_555
C11 C10 1.403 1_555 1_555
C12 C7 1.391 1_555 1_555
H1 N1 1.002 1_555 1_555
H2 N1 0.992 1_555 1_555
H3 N1 1.024 1_555 1_555
H4 C2 1.068 1_555 1_555
H5 N2 1.002 1_555 1_555
H6 N2 1.020 1_555 1_555
H7 N2 0.999 1_555 1_555
H8 C3 1.070 1_555 1_555
H9 C5 1.067 1_555 1_555
H10 C6 1.055 1_555 1_555
H11 C8 1.058 1_555 1_555
H12 C9 1.059 1_555 1_555
H13 C11 1.065 1_555 1_555
H14 C12 1.046 1_555 1_555
C11 C12 1.393 1_555 1_555
#END

data_CSD_CIF_BINZIH
_audit_creation_date 1983-04-11
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD BINZIH
_chemical_formula_sum 'C17 H20 Cl1 N3'
_chemical_formula_moiety
;
C17 H20 N3 1+,Cl1 1-
;
_journal_coeditor_code "IUCr A21506"
_journal_coden_Cambridge 107
_journal_volume 38
_journal_year 1982
_journal_page_first 2522
_journal_name_full 'Acta Crystallogr.,Sect.B:Struct.Crystallogr.Cryst.Chem. '
loop_
_publ_author_name
"V.Bertolasi"
"P.A.Borea"
"G.Gilli"
_chemical_name_systematic
;
4,5-Dihydro-N-phenyl-N-(phenylmethyl)-1H-imidazole-2-methanamine hydrochloride
;
_chemical_name_common
;
Antazoline hydrochloride
;
_cell_volume   3190.061
_exptl_crystal_density_diffrn 1.26
_exptl_special_details
;
antihistaminic activity

;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.041
_refine_ls_wR_factor_gt 0.041
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'I 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,1/2+z
3 -x,y,1/2-z
4 1/2-x,1/2+y,-z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-1/2-z
7 x,-y,-1/2+z
8 -1/2+x,-1/2-y,z
_cell_length_a 25.819(5)
_cell_length_b 5.917(3)
_cell_length_c 21.549(4)
_cell_angle_alpha 90
_cell_angle_beta 104.30(3)
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.50000 1.50000 0.00000
Cl2 Cl 0.50000 0.47697 0.25000
C1 C 0.37701 0.96006 0.16705
C2 C 0.33615 0.80826 0.16834
C3 C 0.30074 0.84975 0.20621
C4 C 0.30465 1.03993 0.24290
C5 C 0.34417 1.19189 0.24155
C6 C 0.38042 1.15482 0.20479
C7 C 0.40173 0.73438 0.08245
C8 C 0.35593 0.77129 0.02376
C9 C 0.32391 0.96202 0.01401
C10 C 0.28215 0.98395 -0.04028
C11 C 0.27253 0.81700 -0.08553
C12 C 0.30433 0.62750 -0.07703
C13 C 0.34591 0.60455 -0.02290
C14 C 0.44914 1.08851 0.11793
C15 C 0.50353 0.99417 0.12085
C16 C 0.58559 0.95528 0.10006
C17 C 0.57804 0.77390 0.14763
N1 N 0.41273 0.91699 0.12919
N2 N 0.52520 0.82590 0.15620
N3 N 0.53517 1.07867 0.08782
H1 H 0.51000 0.74320 0.17880
H2 H 0.52530 1.19180 0.06220
H3 H 0.32350 0.66710 0.14500
H4 H 0.27140 0.73480 0.20570
H5 H 0.28140 1.07620 0.26760
H6 H 0.34870 1.33130 0.26750
H7 H 0.40970 1.27340 0.20750
H8 H 0.43410 0.71270 0.06640
H9 H 0.39440 0.59210 0.10490
H10 H 0.32850 1.07460 0.03920
H11 H 0.26220 1.11390 -0.04490
H12 H 0.24480 0.83370 -0.12120
H13 H 0.30000 0.50920 -0.10660
H14 H 0.36610 0.47670 -0.01640
H15 H 0.43730 1.16420 0.07370
H16 H 0.45470 1.21300 0.15470
H17 H 0.61360 1.05380 0.11800
H18 H 0.58830 0.88970 0.05740
H19 H 0.57850 0.63070 0.12850
H20 H 0.60560 0.78250 0.18770
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 C2 1.391 1_555 1_555
C2 C3 1.389 1_555 1_555
C3 C4 1.365 1_555 1_555
C4 C5 1.366 1_555 1_555
C5 C6 1.385 1_555 1_555
C6 C1 1.401 1_555 1_555
C7 C8 1.519 1_555 1_555
C8 C9 1.384 1_555 1_555
C9 C10 1.387 1_555 1_555
C10 C11 1.367 1_555 1_555
C11 C12 1.375 1_555 1_555
C12 C13 1.383 1_555 1_555
C13 C8 1.387 1_555 1_555
C14 C15 1.498 1_555 1_555
C15 N2 1.294 1_555 1_555
C16 C17 1.529 1_555 1_555
C17 N2 1.454 1_555 1_555
N1 C1 1.397 1_555 1_555
N2 H1 0.852 1_555 1_555
N3 C15 1.308 1_555 1_555
H2 N3 0.865 1_555 1_555
H3 C2 0.988 1_555 1_555
H4 C3 1.016 1_555 1_555
H5 C4 0.921 1_555 1_555
H6 C5 0.987 1_555 1_555
H7 C6 1.022 1_555 1_555
H8 C7 0.989 1_555 1_555
H9 C7 1.012 1_555 1_555
H10 C9 0.849 1_555 1_555
H11 C10 0.917 1_555 1_555
H12 C11 0.917 1_555 1_555
H13 C12 0.935 1_555 1_555
H14 C13 0.910 1_555 1_555
H15 C14 1.029 1_555 1_555
H16 C14 1.065 1_555 1_555
H17 C16 0.935 1_555 1_555
H18 C16 1.016 1_555 1_555
H19 C17 0.944 1_555 1_555
H20 C17 0.975 1_555 1_555
C7 N1 1.456 1_555 1_555
C14 N1 1.444 1_555 1_555
C16 N3 1.459 1_555 1_555
#END

data_CSD_CIF_BZPPOS
_audit_creation_date 1974-09-02
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD BZPPOS
_chemical_formula_sum 'C25 H22 Cl1 P1'
_chemical_formula_moiety
;
C25 H22 P1 1+,Cl1 1-
;
_journal_coden_Cambridge 195
_journal_volume 4
_journal_year 1974
_journal_page_first 77
_journal_name_full 'J.Cryst.Mol.Struct. '
loop_
_publ_author_name
"A.C.Skapski"
"F.A.Stephens"
_chemical_name_systematic
;
Benzyltriphenylphosphonium chloride
;
_cell_volume   4312.769
_exptl_crystal_density_diffrn 1.2
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.04
_refine_ls_wR_factor_gt 0.04
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,z
3 x,1/2-y,1/2+z
4 1/2-x,-y,1/2+z
5 -x,-y,-z
6 -1/2+x,-1/2-y,-z
7 -x,-1/2+y,-1/2-z
8 -1/2+x,y,-1/2-z
_cell_length_a 17.147(3)
_cell_length_b 18.147(3)
_cell_length_c 13.860(3)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.20
Cl 0.99
P 1.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl -0.35742 0.41582 -0.04378
C1 C 0.46470 0.42510 0.09460
C2 C 0.40540 0.36360 0.08280
C3 C 0.32660 0.38090 0.08200
C4 C 0.27150 0.32580 0.06920
C5 C 0.29370 0.25400 0.05620
C6 C 0.37200 0.23650 0.05600
C7 C 0.42780 0.29100 0.06890
C8 C 0.57360 0.50770 0.21630
C9 C 0.55600 0.57320 0.16920
C10 C 0.60710 0.63240 0.17600
C11 C 0.67400 0.62600 0.23070
C12 C 0.69210 0.56170 0.27550
C13 C 0.64200 0.50190 0.26880
C14 C 0.55390 0.34980 0.24510
C15 C 0.60680 0.32180 0.17770
C16 C 0.64350 0.25480 0.19540
C17 C 0.62740 0.21620 0.27850
C18 C 0.57620 0.24430 0.34560
C19 C 0.53930 0.31100 0.32930
C20 C 0.43080 0.45320 0.30250
C21 C 0.36930 0.40370 0.31720
C22 C 0.31160 0.42110 0.38370
C23 C 0.31530 0.48440 0.43490
C24 C 0.37430 0.53300 0.42000
C25 C 0.43320 0.51750 0.35340
H1 H 0.43700 0.47500 0.07700
H2 H 0.30900 0.43600 0.09100
H3 H 0.21300 0.34000 0.06900
H4 H 0.25000 0.21300 0.04500
H5 H 0.38900 0.18000 0.04700
H6 H 0.48600 0.27800 0.06800
H7 H 0.51000 0.41600 0.04500
H8 H 0.50500 0.57700 0.12700
H9 H 0.59400 0.68300 0.14000
H10 H 0.71200 0.67200 0.23800
H11 H 0.74400 0.55700 0.31600
H12 H 0.65800 0.44900 0.30200
H13 H 0.61900 0.35200 0.11400
H14 H 0.68400 0.23300 0.14400
H15 H 0.65500 0.16400 0.29000
H16 H 0.56600 0.21500 0.41300
H17 H 0.49900 0.33200 0.38000
H18 H 0.36600 0.35200 0.27700
H19 H 0.26400 0.38500 0.39500
H20 H 0.27000 0.49600 0.49100
H21 H 0.37400 0.58400 0.46300
H22 H 0.47900 0.55500 0.34400
P1 P 0.50503 0.43350 0.21490
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 C2 1.519 1_555 1_555
C2 C3 1.387 1_555 1_555
C3 C4 1.387 1_555 1_555
C4 C5 1.369 1_555 1_555
C5 C6 1.380 1_555 1_555
C6 C7 1.388 1_555 1_555
C7 C2 1.386 1_555 1_555
C8 C9 1.389 1_555 1_555
C9 C10 1.390 1_555 1_555
C10 C11 1.380 1_555 1_555
C11 C12 1.358 1_555 1_555
C12 C13 1.387 1_555 1_555
C13 C8 1.384 1_555 1_555
C14 C15 1.398 1_555 1_555
C15 C16 1.391 1_555 1_555
C16 C17 1.376 1_555 1_555
C17 C18 1.377 1_555 1_555
C18 C19 1.384 1_555 1_555
C19 C14 1.386 1_555 1_555
C20 C21 1.400 1_555 1_555
C21 C22 1.389 1_555 1_555
C22 C23 1.352 1_555 1_555
C23 C24 1.358 1_555 1_555
C24 C25 1.397 1_555 1_555
C25 C20 1.364 1_555 1_555
H1 C1 1.051 1_555 1_555
H2 C3 1.052 1_555 1_555
H3 C4 1.036 1_555 1_555
H4 C5 1.067 1_555 1_555
H5 C6 1.073 1_555 1_555
H6 C7 1.026 1_555 1_555
H7 C1 1.050 1_555 1_555
H8 C9 1.054 1_555 1_555
H9 C10 1.069 1_555 1_555
H10 C11 1.064 1_555 1_555
H11 C12 1.056 1_555 1_555
H12 C13 1.099 1_555 1_555
H13 C15 1.060 1_555 1_555
H14 C16 1.071 1_555 1_555
H15 C17 1.071 1_555 1_555
H16 C18 1.089 1_555 1_555
H17 C19 1.057 1_555 1_555
H18 C21 1.093 1_555 1_555
H19 C22 1.058 1_555 1_555
H20 C23 1.119 1_555 1_555
H21 C24 1.101 1_555 1_555
H22 C25 1.047 1_555 1_555
P1 C1 1.812 1_555 1_555
C8 P1 1.788 1_555 1_555
C14 P1 1.785 1_555 1_555
C20 P1 1.795 1_555 1_555
#END

data_CSD_CIF_CAGWUE
_audit_creation_date 2012-01-16
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD CAGWUE
_database_code_depnum_ccdc_archive 'CCDC 830896'
_chemical_formula_sum 'C38 H34 Cl4 P2'
_chemical_formula_moiety
;
C37 H32 P2 2+,C1 H2 Cl2,2(Cl1 1-)
;
_journal_coden_Cambridge 29
_journal_volume 637
_journal_year 2011
_journal_page_first 1761
_journal_name_full 'Z.Anorg.Allg.Chem. '
loop_
_publ_author_name
"W.Petz"
"K.Dehnicke"
"B.Neumuller"
_chemical_name_systematic
;
Methylenebis(triphenylphosphonium) dichloride dichloromethane solvate
;
_cell_volume   3395.773
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.358
_exptl_crystal_description 'needles'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0368
_refine_ls_wR_factor_gt 0.0368
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 8.842(1)
_cell_length_b 26.783(1)
_cell_length_c 14.642(1)
_cell_angle_alpha 90
_cell_angle_beta 101.67(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
P 1.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.3501(3) -0.11816(9) -0.27367(19)
H1 H 0.367(2) -0.1452(8) -0.3192(16)
H2 H 0.450(3) -0.1011(10) -0.249(2)
P1 P 0.32576(8) -0.14975(2) -0.16813(5)
C2 C 0.2031(3) -0.20343(8) -0.18913(19)
C3 C 0.1273(3) -0.21922(9) -0.27777(18)
H3 H 0.13090 -0.19940 -0.33110
C4 C 0.0467(3) -0.26418(9) -0.2871(2)
H4 H -0.00630 -0.27470 -0.34700
C5 C 0.0427(3) -0.29377(10) -0.2102(2)
H5 H -0.01220 -0.32450 -0.21730
C6 C 0.1197(3) -0.27825(10) -0.1221(2)
H6 H 0.11710 -0.29840 -0.06910
C7 C 0.1994(3) -0.23385(9) -0.11175(18)
H7 H 0.25250 -0.22370 -0.05160
C8 C 0.5142(3) -0.17232(9) -0.11431(18)
C9 C 0.6069(3) -0.19321(9) -0.1718(2)
H8 H 0.57110 -0.19440 -0.23750
C10 C 0.7504(3) -0.21196(10) -0.13211(19)
H9 H 0.81490 -0.22520 -0.17070
C11 C 0.8010(3) -0.21152(10) -0.03597(19)
H10 H 0.90040 -0.22410 -0.00890
C12 C 0.7056(3) -0.19263(10) 0.0205(2)
H11 H 0.73840 -0.19370 0.08630
C13 C 0.5634(3) -0.17229(9) -0.01835(18)
H12 H 0.50010 -0.15840 0.02050
C14 C 0.2576(3) -0.10816(9) -0.09042(18)
C15 C 0.1093(3) -0.11136(9) -0.07390(18)
H13 H 0.04260 -0.13730 -0.10190
C16 C 0.0575(3) -0.07659(10) -0.01638(19)
H14 H -0.04530 -0.07820 -0.00640
C17 C 0.1567(3) -0.03967(10) 0.02617(19)
H15 H 0.12290 -0.01650 0.06680
C18 C 0.3055(3) -0.03646(9) 0.00963(18)
H16 H 0.37260 -0.01090 0.03890
C19 C 0.3572(3) -0.06991(9) -0.04878(18)
H17 H 0.45850 -0.06720 -0.06070
P2 P 0.21101(8) -0.07436(2) -0.33643(5)
C20 C 0.0286(3) -0.10422(9) -0.3794(2)
C21 C -0.0069(3) -0.12020(9) -0.47217(19)
H18 H 0.06040 -0.11260 -0.51330
C22 C -0.1400(3) -0.14700(11) -0.5035(2)
H19 H -0.16270 -0.15860 -0.56610
C23 C -0.2413(3) -0.15732(10) -0.4453(2)
H20 H -0.33270 -0.17600 -0.46770
C24 C -0.2092(3) -0.14043(9) -0.35493(19)
H21 H -0.27990 -0.14680 -0.31530
C25 C -0.0745(3) -0.11418(9) -0.32097(19)
H22 H -0.05240 -0.10300 -0.25810
C26 C 0.1883(3) -0.01994(9) -0.26877(18)
C27 C 0.3218(3) 0.00581(9) -0.22673(18)
H23 H 0.42070 -0.00760 -0.22840
C28 C 0.3098(3) 0.05073(9) -0.18290(19)
H24 H 0.40040 0.06830 -0.15410
C29 C 0.1652(3) 0.07033(10) -0.1808(2)
H25 H 0.15710 0.10140 -0.15090
C30 C 0.0329(3) 0.04489(10) -0.2220(2)
H26 H -0.06560 0.05840 -0.21980
C31 C 0.0436(3) -0.00017(10) -0.26663(19)
H27 H -0.04730 -0.01750 -0.29560
C32 C 0.2868(3) -0.05463(9) -0.43594(18)
C33 C 0.3617(3) -0.08847(10) -0.48465(19)
H28 H 0.38680 -0.12110 -0.46070
C34 C 0.3985(3) -0.07387(10) -0.56796(19)
H29 H 0.44860 -0.09670 -0.60170
C35 C 0.3635(3) -0.02648(10) -0.6028(2)
H30 H 0.38810 -0.01710 -0.66060
C36 C 0.2928(3) 0.0074(1) -0.5539(2)
H31 H 0.27160 0.04030 -0.57730
C37 C 0.2530(3) -0.00650(9) -0.47086(19)
H32 H 0.20290 0.01660 -0.43770
Cl1 Cl 0.40621(9) -0.21469(2) -0.41199(5)
Cl2 Cl 0.68367(8) -0.05715(2) -0.18973(5)
C38 C 0.4143(3) -0.31486(9) -0.2625(2)
H33 H 0.40050 -0.28360 -0.29930
H34 H 0.37580 -0.30910 -0.20440
Cl3 Cl 0.30641(10) -0.36337(3) -0.32748(6)
Cl4 Cl 0.61217(9) -0.33040(3) -0.23446(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 H1 1.016 1_555 1_555
H2 C1 0.995 1_555 1_555
P1 C1 1.812 1_555 1_555
C2 P1 1.790 1_555 1_555
C3 C2 1.400 1_555 1_555
H3 C3 0.950 1_555 1_555
C4 C3 1.392 1_555 1_555
H4 C4 0.950 1_555 1_555
C5 C4 1.383 1_555 1_555
H5 C5 0.950 1_555 1_555
C6 C5 1.395 1_555 1_555
H6 C6 0.949 1_555 1_555
C7 C2 1.401 1_555 1_555
H7 C7 0.950 1_555 1_555
C8 P1 1.798 1_555 1_555
C9 C8 1.404 1_555 1_555
H8 C9 0.950 1_555 1_555
C10 C9 1.379 1_555 1_555
H9 C10 0.949 1_555 1_555
C11 C10 1.388 1_555 1_555
H10 C11 0.950 1_555 1_555
C12 C11 1.390 1_555 1_555
H11 C12 0.949 1_555 1_555
C13 C8 1.384 1_555 1_555
H12 C13 0.951 1_555 1_555
C14 P1 1.782 1_555 1_555
C15 C14 1.383 1_555 1_555
H13 C15 0.949 1_555 1_555
C16 C15 1.394 1_555 1_555
H14 C16 0.950 1_555 1_555
C17 C16 1.384 1_555 1_555
H15 C17 0.949 1_555 1_555
C18 C17 1.388 1_555 1_555
H16 C18 0.949 1_555 1_555
C19 C14 1.407 1_555 1_555
H17 C19 0.949 1_555 1_555
P2 C1 1.810 1_555 1_555
C20 P2 1.796 1_555 1_555
C21 C20 1.398 1_555 1_555
H18 C21 0.950 1_555 1_555
C22 C21 1.376 1_555 1_555
H19 C22 0.950 1_555 1_555
C23 C22 1.383 1_555 1_555
H20 C23 0.951 1_555 1_555
C24 C23 1.373 1_555 1_555
H21 C24 0.950 1_555 1_555
C25 C20 1.396 1_555 1_555
H22 C25 0.950 1_555 1_555
C26 P2 1.796 1_555 1_555
C27 C26 1.398 1_555 1_555
H23 C27 0.950 1_555 1_555
C28 C27 1.378 1_555 1_555
H24 C28 0.951 1_555 1_555
C29 C28 1.388 1_555 1_555
H25 C29 0.950 1_555 1_555
C30 C29 1.382 1_555 1_555
H26 C30 0.950 1_555 1_555
C31 C26 1.391 1_555 1_555
H27 C31 0.950 1_555 1_555
C32 P2 1.802 1_555 1_555
C33 C32 1.400 1_555 1_555
H28 C33 0.951 1_555 1_555
C34 C33 1.381 1_555 1_555
H29 C34 0.950 1_555 1_555
C35 C34 1.380 1_555 1_555
H30 C35 0.949 1_555 1_555
C36 C35 1.381 1_555 1_555
H31 C36 0.950 1_555 1_555
C37 C32 1.397 1_555 1_555
H32 C37 0.950 1_555 1_555
C38 H33 0.990 1_555 1_555
H34 C38 0.990 1_555 1_555
Cl3 C38 1.771 1_555 1_555
Cl4 C38 1.764 1_555 1_555
C6 C7 1.375 1_555 1_555
C12 C13 1.383 1_555 1_555
C18 C19 1.379 1_555 1_555
C24 C25 1.386 1_555 1_555
C30 C31 1.385 1_555 1_555
C36 C37 1.383 1_555 1_555
#END

data_CSD_CIF_CENQAN
_audit_creation_date 2000-02-03
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD CENQAN
_database_code_depnum_ccdc_archive 'CCDC 134572'
_database_code_depnum_ccdc_journal 186/1535
_chemical_formula_sum 'C34 H33 Cl2 P3 Pt1'
_chemical_formula_moiety
;
C34 H33 Cl1 P3 Pt1 1+,Cl1 1-
;
_journal_coden_Cambridge 186
_journal_year 1999
_journal_page_first 2861
_journal_name_full 'J.Chem.Soc.,Dalton Trans. '
loop_
_publ_author_name
"P.Sevillano"
"A.Habtemariam"
"S.Parsons"
"A.Castineiras"
"M.E.Garcia"
"P.J.Sadler"
_chemical_name_systematic
;
(Phenyl-bis(2-(diphenylphosphino)ethyl)phosphine)-chloro-platinum(ii) chloride
;
_chemical_melting_point 473.15
_cell_volume   3270.014
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.626
_exptl_crystal_description 'prism'
_exptl_crystal_preparation 'dichloromethane/n-hexane'
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0361
_refine_ls_wR_factor_gt 0.0361
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,1/2+z
3 -x,-y,-z
4 -1/2-x,-1/2+y,-1/2-z
_cell_length_a 10.225(2)
_cell_length_b 20.393(2)
_cell_length_c 15.775(2)
_cell_angle_alpha 90
_cell_angle_beta 96.22(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
P 1.05
Pt 1.50
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pt1 Pt 0.24580(2) 0.134503(13) 0.18595(2)
Cl1 Cl 0.3318(2) 0.15413(11) 0.05613(12)
Cl2 Cl -0.0201(3) 0.07793(13) 0.6276(2)
Cl3 Cl 0.8231(7) 0.0247(4) 0.4528(4)
P1 P 0.4406(2) 0.10369(9) 0.26438(11)
P2 P 0.1558(2) 0.11222(9) 0.30369(12)
P3 P 0.0349(2) 0.16323(9) 0.13086(12)
C1 C 0.3979(7) 0.0752(4) 0.3686(4)
H1 H 0.4568(7) 0.0400(4) 0.3891(4)
H2 H 0.4092(7) 0.1109(4) 0.4094(4)
C2 C 0.2557(7) 0.0508(4) 0.3622(5)
H3 H 0.2280(7) 0.0450(4) 0.4186(5)
H4 H 0.2476(7) 0.0091(4) 0.3325(5)
C3 C -0.0138(7) 0.0885(4) 0.2725(5)
H5 H -0.0176(7) 0.0466(4) 0.2433(5)
H6 H -0.0617(7) 0.0850(4) 0.3222(5)
C4 C -0.0731(7) 0.1429(4) 0.2125(5)
H7 H -0.0873(7) 0.1818(4) 0.2456(5)
H8 H -0.1577(7) 0.1286(4) 0.1850(5)
C5 C 0.4887(9) 0.0116(4) 0.1416(6)
H9 H 0.4094(9) 0.0259(4) 0.1131(6)
C6 C 0.5594(11) -0.0361(5) 0.1047(6)
H10 H 0.5286(11) -0.0535(5) 0.0518(6)
C7 C 0.6756(9) -0.0576(4) 0.1468(6)
H11 H 0.7237(9) -0.0895(4) 0.1217(6)
C8 C 0.7229(8) -0.0328(4) 0.2255(6)
H12 H 0.8016(8) -0.0481(4) 0.2537(6)
C9 C 0.6507(7) 0.0156(4) 0.2621(5)
H13 H 0.6810(7) 0.0329(4) 0.3151(5)
C10 C 0.5320(7) 0.0381(3) 0.2185(5)
C11 C 0.6492(8) 0.1646(5) 0.3632(5)
H14 H 0.6493(8) 0.1286(5) 0.3993(5)
C12 C 0.7381(9) 0.2148(5) 0.3805(6)
H15 H 0.7979(9) 0.2128(5) 0.4292(6)
C13 C 0.7401(9) 0.2683(5) 0.3264(7)
H16 H 0.8031(9) 0.3010(5) 0.3372(7)
C14 C 0.6504(10) 0.2722(4) 0.2589(6)
H17 H 0.6493(10) 0.3092(4) 0.2242(6)
C15 C 0.5586(8) 0.2232(4) 0.2384(5)
H18 H 0.4977(8) 0.2268(4) 0.1904(5)
C16 C 0.5589(7) 0.1690(4) 0.2903(5)
C17 C 0.1827(8) 0.2439(4) 0.3509(6)
H19 H 0.2215(8) 0.2499(4) 0.3008(6)
C18 C 0.164(1) 0.2969(5) 0.4024(7)
H20 H 0.1889(10) 0.3387(5) 0.3869(7)
C19 C 0.1076(9) 0.2873(5) 0.4778(7)
H21 H 0.0949(9) 0.3229(5) 0.5128(7)
C20 C 0.0709(8) 0.2260(5) 0.5009(6)
H22 H 0.0340(8) 0.2200(5) 0.5517(6)
C21 C 0.0884(8) 0.1729(5) 0.4488(5)
H23 H 0.0630(8) 0.1313(5) 0.4645(5)
C22 C 0.1440(7) 0.1818(4) 0.3733(5)
C23 C 0.0026(8) 0.1432(4) -0.0443(5)
H24 H 0.0552(8) 0.1801(4) -0.0473(5)
C24 C -0.0408(9) 0.1096(5) -0.1170(6)
H25 H -0.0167(9) 0.1238(5) -0.1691(6)
C25 C -0.1196(9) 0.0551(5) -0.1139(6)
H26 H -0.1485(9) 0.0323(5) -0.1635(6)
C26 C -0.1544(9) 0.0351(4) -0.0373(7)
H27 H -0.2093(9) -0.0011(4) -0.0352(7)
C27 C -0.1107(8) 0.0670(4) 0.0374(5)
H28 H -0.1336(8) 0.0518(4) 0.0894(5)
C28 C -0.0319(7) 0.1222(3) 0.0340(5)
C29 C -0.1057(8) 0.2798(4) 0.1059(5)
H29 H -0.1804(8) 0.2538(4) 0.1064(5)
C30 C -0.1201(10) 0.3464(4) 0.0984(7)
H30 H -0.2035(10) 0.3650(4) 0.0939(7)
C31 C -0.0138(12) 0.3847(5) 0.0975(7)
H31 H -0.0238(12) 0.4300(5) 0.0928(7)
C32 C 0.1097(11) 0.3577(4) 0.1035(7)
H32 H 0.1828(11) 0.3846(4) 0.1018(7)
C33 C 0.1260(9) 0.2908(4) 0.1121(6)
H33 H 0.2099(9) 0.2727(4) 0.1174(6)
C34 C 0.0159(7) 0.2504(3) 0.1127(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt1 Cl1 2.349 1_555 1_555
P1 Pt1 2.315 1_555 1_555
P2 Pt1 2.208 1_555 1_555
P3 Pt1 2.311 1_555 1_555
C1 P1 1.840 1_555 1_555
H1 C1 0.970 1_555 1_555
H2 C1 0.970 1_555 1_555
C2 P2 1.806 1_555 1_555
H3 C2 0.970 1_555 1_555
H4 C2 0.970 1_555 1_555
C3 P2 1.816 1_555 1_555
H5 C3 0.969 1_555 1_555
H6 C3 0.971 1_555 1_555
C4 P3 1.833 1_555 1_555
H7 C4 0.969 1_555 1_555
H8 C4 0.970 1_555 1_555
C5 H9 0.930 1_555 1_555
C6 C5 1.378 1_555 1_555
H10 C6 0.930 1_555 1_555
C7 C6 1.369 1_555 1_555
H11 C7 0.930 1_555 1_555
C8 C7 1.379 1_555 1_555
H12 C8 0.930 1_555 1_555
C9 C8 1.395 1_555 1_555
H13 C9 0.929 1_555 1_555
C10 P1 1.826 1_555 1_555
C11 H14 0.929 1_555 1_555
C12 C11 1.377 1_555 1_555
H15 C12 0.929 1_555 1_555
C13 C12 1.387 1_555 1_555
H16 C13 0.930 1_555 1_555
C14 C13 1.330 1_555 1_555
H17 C14 0.932 1_555 1_555
C15 C14 1.385 1_555 1_555
H18 C15 0.930 1_555 1_555
C16 P1 1.816 1_555 1_555
C17 H19 0.930 1_555 1_555
C18 C17 1.378 1_555 1_555
H20 C18 0.930 1_555 1_555
C19 C18 1.391 1_555 1_555
H21 C19 0.930 1_555 1_555
C20 C19 1.366 1_555 1_555
H22 C20 0.930 1_555 1_555
C21 C20 1.383 1_555 1_555
H23 C21 0.929 1_555 1_555
C22 P2 1.806 1_555 1_555
C23 H24 0.929 1_555 1_555
C24 C23 1.368 1_555 1_555
H25 C24 0.929 1_555 1_555
C25 C24 1.377 1_555 1_555
H26 C25 0.930 1_555 1_555
C26 C25 1.359 1_555 1_555
H27 C26 0.930 1_555 1_555
C27 C26 1.377 1_555 1_555
H28 C27 0.930 1_555 1_555
C28 P3 1.810 1_555 1_555
C29 H29 0.931 1_555 1_555
C30 C29 1.370 1_555 1_555
H30 C30 0.929 1_555 1_555
C31 C30 1.340 1_555 1_555
H31 C31 0.932 1_555 1_555
C32 C31 1.371 1_555 1_555
H32 C32 0.930 1_555 1_555
C33 C32 1.379 1_555 1_555
H33 C33 0.929 1_555 1_555
C34 P3 1.808 1_555 1_555
C1 C2 1.530 1_555 1_555
C3 C4 1.539 1_555 1_555
C5 C10 1.358 1_555 1_555
C9 C10 1.406 1_555 1_555
C11 C16 1.397 1_555 1_555
C15 C16 1.375 1_555 1_555
C17 C22 1.384 1_555 1_555
C21 C22 1.386 1_555 1_555
C23 C28 1.389 1_555 1_555
C27 C28 1.389 1_555 1_555
C29 C34 1.374 1_555 1_555
C33 C34 1.396 1_555 1_555
#END

data_CSD_CIF_CIMLOB
_audit_creation_date 2013-11-21
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD CIMLOB
_database_code_depnum_ccdc_archive 'CCDC 936017'
_chemical_formula_sum 'C6 H2 Cl1 N2 S4'
_chemical_formula_moiety
;
C6 H2 N2 S4 1+,Cl1 1-
;
_journal_coden_Cambridge 1290
_journal_year 2014
_journal_page_first 93
_journal_name_full 'Eur.J.Inorg.Chem. '
loop_
_publ_author_name
"W.Fujita"
"K.Kikuchi"
_chemical_name_systematic
;
[1,3,2]dithiazolo[4,5-f][1,3,2]benzodithiazolyl chloride
;
_cell_volume    433.200
_exptl_crystal_colour 'green'
_exptl_crystal_density_diffrn 2.037
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 200
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0283
_refine_ls_wR_factor_gt 0.0283
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 4.523(2)
_cell_length_b 7.953(4)
_cell_length_c 12.342(6)
_cell_angle_alpha 80.483(13)
_cell_angle_beta 88.268(13)
_cell_angle_gamma 81.651(10)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.17603(15) 0.11815(9) -0.15938(6)
S1 S 0.85926(16) 0.30667(9) 0.44820(5)
S2 S 0.60031(16) 0.25860(9) 0.65435(6)
N1 N 0.8018(6) 0.3706(3) 0.56657(19)
C1 C 0.6342(6) 0.0264(4) 0.3929(2)
C2 C 0.6639(6) 0.1337(4) 0.4691(2)
C3 C 0.5305(6) 0.1079(4) 0.5760(2)
H1 H 0.72360 0.04450 0.32210
S3 S 0.25241(16) 0.17852(9) 0.12323(6)
S4 S 0.02375(16) 0.48912(9) 0.18687(5)
N2 N 0.0321(5) 0.2795(3) 0.20484(19)
C4 C 0.4063(6) 0.3486(4) 0.0521(2)
C5 C 0.2857(6) 0.5115(4) 0.0820(2)
C6 C 0.6217(6) 0.3373(4) -0.0303(2)
H2 H 0.70200 0.22940 -0.05020
S1A S 0.14074(16) -0.30667(9) 0.55180(5)
S2A S 0.39969(16) -0.25860(9) 0.34565(6)
N1A N 0.1982(6) -0.3706(3) 0.43343(19)
C1A C 0.3658(6) -0.0264(4) 0.6071(2)
C2A C 0.3361(6) -0.1337(4) 0.5309(2)
C3A C 0.4695(6) -0.1079(4) 0.4240(2)
H1A H 0.27640 -0.04450 0.67790
S3A S 0.74759(16) 0.82148(9) -0.12323(6)
S4A S 0.97625(16) 0.51088(9) -0.18687(5)
N2A N 0.9679(5) 0.7205(3) -0.20484(19)
C4A C 0.5937(6) 0.6514(4) -0.0521(2)
C5A C 0.7143(6) 0.4885(4) -0.0820(2)
C6A C 0.3783(6) 0.6627(4) 0.0303(2)
H2A H 0.29800 0.77060 0.05020
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 N1 1.626 1_555 1_555
S2 N1 1.629 1_555 1_555
C1 C2 1.392 1_555 1_555
C2 S1 1.721 1_555 1_555
C3 S2 1.727 1_555 1_555
H1 C1 0.950 1_555 1_555
S3 N2 1.621 1_555 1_555
S4 N2 1.640 1_555 1_555
C4 S3 1.711 1_555 1_555
C5 S4 1.733 1_555 1_555
C6 C4 1.392 1_555 1_555
H2 C6 0.950 1_555 1_555
S1A N1A 1.626 1_555 1_555
S2A N1A 1.629 1_555 1_555
C1A C3 1.386 1_555 1_555
C2A S1A 1.721 1_555 1_555
C3A C1 1.386 1_555 1_555
H1A C1A 0.950 1_555 1_555
S3A N2A 1.621 1_555 1_555
S4A N2A 1.640 1_555 1_555
C4A S3A 1.711 1_555 1_555
C5A C6 1.380 1_555 1_555
C6A C5 1.380 1_555 1_555
H2A C6A 0.950 1_555 1_555
C2 C3 1.430 1_555 1_555
C4 C5 1.433 1_555 1_555
S2A C3A 1.727 1_555 1_555
C1A C2A 1.392 1_555 1_555
C2A C3A 1.430 1_555 1_555
S4A C5A 1.733 1_555 1_555
C4A C5A 1.433 1_555 1_555
C4A C6A 1.392 1_555 1_555
#END

data_CSD_CIF_CIMLUH
_audit_creation_date 2013-11-21
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD CIMLUH
_database_code_depnum_ccdc_archive 'CCDC 936018'
_chemical_formula_sum 'C6 H2 Cl1 N2 S4'
_chemical_formula_moiety
;
C6 H2 N2 S4 1+,Cl1 1-
;
_journal_coden_Cambridge 1290
_journal_year 2014
_journal_page_first 93
_journal_name_full 'Eur.J.Inorg.Chem. '
loop_
_publ_author_name
"W.Fujita"
"K.Kikuchi"
_chemical_name_systematic
;
benzo[1,2-d:4,5-d']bis[1,3,2]dithiazolyl chloride
;
_cell_volume    860.114
_exptl_crystal_colour 'black'
_exptl_crystal_density_diffrn 2.052
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 90
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.048
_refine_ls_wR_factor_gt 0.048
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.003(5)
_cell_length_b 7.955(4)
_cell_length_c 12.313(6)
_cell_angle_alpha 80.428(16)
_cell_angle_beta 88.451(15)
_cell_angle_gamma 81.546(12)
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.58634(15) -0.38431(18) 0.84672(12)
Cl2 Cl 0.90965(16) 0.37841(19) 1.16562(12)
S1 S 0.69399(17) -0.75740(19) 0.34807(12)
S2 S 0.56451(16) -0.80655(19) 0.55536(11)
S3 S 0.92540(16) -0.19199(19) 0.45124(11)
S4 S 0.79337(17) -0.23788(19) 0.65754(12)
N1 N 0.5928(5) -0.8712(6) 0.4356(4)
N2 N 0.8951(6) -0.1269(7) 0.5694(4)
C1 C 0.8121(6) -0.4722(8) 0.3965(5)
C2 C 0.6628(6) -0.6338(7) 0.5345(5)
C3 C 0.8278(6) -0.3653(8) 0.4720(5)
C4 C 0.6770(6) -0.5271(7) 0.6119(5)
C5 C 0.7597(6) -0.3900(8) 0.5798(5)
C6 C 0.7300(6) -0.6068(7) 0.4276(5)
H1 H 0.85640 -0.45390 0.32540
H2 H 0.63280 -0.54630 0.68300
S5 S 0.63239(16) -0.31862(19) 1.11950(12)
S6 S 0.88021(16) 0.32490(19) 0.87131(12)
S7 S 0.99726(16) 0.01272(19) 0.80945(11)
S8 S 0.51702(16) -0.00738(19) 1.18336(11)
N3 N 0.5212(5) -0.2168(6) 1.2015(4)
N4 N 0.9915(5) 0.2244(6) 0.7902(4)
C7 C 0.8180(6) -0.1598(7) 0.9666(5)
C8 C 0.6945(6) 0.1682(8) 1.0264(5)
C9 C 0.7087(6) -0.1469(7) 1.0482(5)
C10 C 0.6487(7) 0.0144(8) 1.0783(5)
C11 C 0.8025(6) 0.1555(7) 0.9425(5)
C12 C 0.8638(6) -0.0078(8) 0.9136(5)
H3 H 0.85950 -0.26820 0.94800
H4 H 0.65460 0.27590 1.04670
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 N1 1.636 1_555 1_555
S2 N1 1.642 1_555 1_555
S3 N2 1.627 1_555 1_555
S4 N2 1.631 1_555 1_555
C1 C3 1.383 1_555 1_555
C2 S2 1.722 1_555 1_555
C3 S3 1.722 1_555 1_555
C4 C2 1.397 1_555 1_555
C5 S4 1.727 1_555 1_555
C6 S1 1.738 1_555 1_555
H1 C1 0.950 1_555 1_555
H2 C4 0.950 1_555 1_555
S5 N3 1.630 1_555 1_555
S6 N4 1.618 1_555 1_555
S7 N4 1.654 1_555 1_555
S8 N3 1.639 1_555 1_555
C7 C9 1.393 1_555 1_555
C8 C10 1.396 1_555 1_555
C9 S5 1.719 1_555 1_555
C10 S8 1.735 1_555 1_555
C11 S6 1.710 1_555 1_555
C12 S7 1.738 1_555 1_555
H3 C7 0.950 1_555 1_555
H4 C8 0.949 1_555 1_555
C1 C6 1.386 1_555 1_555
C2 C6 1.430 1_555 1_555
C3 C5 1.443 1_555 1_555
C4 C5 1.407 1_555 1_555
C7 C12 1.388 1_555 1_555
C8 C11 1.405 1_555 1_555
C9 C10 1.421 1_555 1_555
C11 C12 1.432 1_555 1_555
#END

data_CSD_CIF_CLONDC01
_audit_creation_date 1977-09-11
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD CLONDC01
_database_code_depnum_ccdc_archive 'CCDC 1127271'
_chemical_formula_sum 'C9 H10 Cl3 N3'
_chemical_formula_moiety
;
C9 H10 Cl2 N3 1+,Cl1 1-
;
_journal_coden_Cambridge 306
_journal_volume 30
_journal_year 1976
_journal_page_first 843
_journal_name_full 'Acta Chem.Scand.B '
loop_
_publ_author_name
"Gudmund Byre"
"A.Mostad"
"Christian Romming"
_chemical_name_systematic
;
2-(2,6-Dichlorophenylamino)-2-imidazoline hydrochloride
;
_chemical_name_common
;
Clonidine hydrochloride
;
_cell_volume   2290.223
_exptl_crystal_density_diffrn 1.546
_exptl_special_details
;
hypotensive drug active in adrenergic systems

;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.04
_refine_ls_wR_factor_gt 0.04
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 -x,y,1/2-z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 x,-y,-1/2+z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 17.957(2)
_cell_length_b 11.950(1)
_cell_length_c 13.664(1)
_cell_angle_alpha 90
_cell_angle_beta 128.64(1)
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.38246 0.04499 0.25877
Cl2 Cl 0.11145 0.09576 0.27312
Cl3 Cl 0.38934 0.39215 0.41592
N1 N 0.19141 0.30305 0.24426
N2 N 0.18866 0.18249 0.10596
N3 N 0.09896 0.33221 0.02918
C1 C 0.25683 0.23840 0.35331
C2 C 0.22852 0.14102 0.37769
C3 C 0.29184 0.07879 0.48484
C4 C 0.38571 0.11311 0.57002
C5 C 0.41519 0.20930 0.54939
C6 C 0.35144 0.27139 0.44185
C7 C 0.16182 0.27365 0.13132
C8 C 0.13999 0.17429 -0.02736
C9 C 0.07643 0.27859 -0.08140
H1 H 0.27100 0.01400 0.49600
H2 H 0.47600 0.23600 0.60300
H3 H 0.18200 0.17400 -0.04900
H4 H 0.00700 0.25500 -0.14000
H5 H 0.23600 0.14600 0.16300
H6 H 0.42800 0.07200 0.64400
H7 H 0.10800 0.10700 -0.05800
H8 H 0.08900 0.32300 -0.12700
H9 H 0.18200 0.37300 0.25400
H10 H 0.07200 0.38600 0.02700
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cl2 C2 1.733 1_555 1_555
Cl3 C6 1.724 1_555 1_555
N1 C1 1.418 1_555 1_555
N2 C7 1.322 1_555 1_555
N3 C7 1.321 1_555 1_555
C1 C2 1.391 1_555 1_555
C2 C3 1.382 1_555 1_555
C3 C4 1.384 1_555 1_555
C4 C5 1.367 1_555 1_555
C5 C6 1.385 1_555 1_555
C6 C1 1.392 1_555 1_555
C7 N1 1.328 1_555 1_555
C8 N2 1.450 1_555 1_555
C9 N3 1.447 1_555 1_555
H1 C3 0.913 1_555 1_555
H2 C5 0.912 1_555 1_555
H3 C8 0.967 1_555 1_555
H4 C9 1.014 1_555 1_555
H5 N2 0.832 1_555 1_555
H6 C4 0.939 1_555 1_555
H7 C8 0.923 1_555 1_555
H8 C9 0.947 1_555 1_555
H9 N1 0.879 1_555 1_555
H10 N3 0.794 1_555 1_555
C8 C9 1.533 1_555 1_555
#END

data_CSD_CIF_DASJUE
_audit_creation_date 2012-08-03
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD DASJUE
_database_code_depnum_ccdc_archive 'CCDC 849136'
_chemical_formula_sum 'C59 H60 Cl2 Ni1 O4 P4'
_chemical_formula_moiety
;
C51 H44 Cl1 Ni1 P4 1+,Cl1 1-,2(C4 H8 O2)
;
_journal_coden_Cambridge 222
_journal_volume 41
_journal_year 2012
_journal_page_first 3503
_journal_name_full 'Dalton Trans. '
loop_
_publ_author_name
"C.Reitsamer"
"S.Stallinger"
"W.Schuh"
"H.Kopacka"
"K.Wurst"
"D.Obendorf"
"P.Peringer"
_chemical_name_systematic
;
Chloro(1,1,3,3,5,5,7,7-octaphenyl-1,5λ⁵,7-triphospha-3-phosphoniahept-4-en-
4-yl)nickel chloride ethyl acetate solvate
;
_cell_volume   5526.189
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.306
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 233
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0316
_refine_ls_wR_factor_gt 0.0316
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'I b a 2'
_symmetry_Int_Tables_number 45
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 1/2+x,1/2-y,z
4 1/2-x,1/2+y,z
5 1/2+x,1/2+y,1/2+z
6 1/2-x,1/2-y,1/2+z
7 x,-y,1/2+z
8 -x,y,1/2+z
_cell_length_a 9.6018(2)
_cell_length_b 23.6046(4)
_cell_length_c 24.3824(4)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
Ni 1.24
O 0.68
P 1.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ni1 Ni 0.50000 1.00000 0.668698(17)
P1 P 0.62859(6) 0.92263(2) 0.66933(3)
P2 P 0.54620(7) 0.93921(3) 0.78035(3)
Cl1 Cl 0.50000 1.00000 0.57880(4)
Cl2 Cl 1.00000 1.00000 0.76932(5)
C1 C 0.50000 1.00000 0.74836(15)
C2 C 0.6881(3) 0.91030(11) 0.73976(10)
H1 H 0.70090 0.86980 0.74700
H2 H 0.77560 0.93030 0.74710
C3 C 0.5348(3) 0.85886(11) 0.64903(11)
C4 C 0.4108(3) 0.86276(13) 0.62073(15)
H3 H 0.37050 0.89850 0.61440
C5 C 0.3453(4) 0.81434(19) 0.60152(19)
H4 H 0.26150 0.81730 0.58180
C6 C 0.4027(4) 0.76230(17) 0.61125(17)
H5 H 0.35800 0.72960 0.59810
C7 C 0.5234(4) 0.75748(14) 0.63964(17)
H6 H 0.56160 0.72150 0.64650
C8 C 0.5907(3) 0.80564(12) 0.65858(15)
H7 H 0.67480 0.80220 0.67800
C9 C 0.7835(3) 0.91749(11) 0.62639(12)
C10 C 0.9145(3) 0.93015(18) 0.64578(14)
H8 H 0.92620 0.94200 0.68230
C11 C 1.0299(4) 0.9254(2) 0.61135(19)
H9 H 1.11910 0.93410 0.62480
C12 C 1.0143(4) 0.90848(19) 0.55878(19)
H10 H 1.09250 0.90540 0.53580
C13 C 0.8849(5) 0.89575(19) 0.53910(14)
H11 H 0.87450 0.88390 0.50250
C14 C 0.7697(3) 0.90018(16) 0.57232(12)
H12 H 0.68110 0.89140 0.55830
C15 C 0.4142(3) 0.88454(10) 0.77800(11)
C16 C 0.2826(3) 0.89747(13) 0.75787(13)
H13 H 0.26050 0.93490 0.74810
C17 C 0.1839(4) 0.85481(17) 0.75222(16)
H14 H 0.09440 0.86330 0.73890
C18 C 0.2174(5) 0.80057(18) 0.76603(19)
H15 H 0.15060 0.77180 0.76160
C19 C 0.3458(5) 0.78712(14) 0.78613(19)
H16 H 0.36660 0.74940 0.79550
C20 C 0.4456(4) 0.82903(12) 0.79270(14)
H17 H 0.53380 0.82000 0.80700
C21 C 0.6017(3) 0.94477(12) 0.85088(10)
C22 C 0.7254(3) 0.97289(13) 0.86219(11)
H18 H 0.78090 0.98700 0.83350
C23 C 0.7663(3) 0.97999(16) 0.91669(14)
H19 H 0.84950 0.99930 0.92470
C24 C 0.6865(4) 0.95915(18) 0.95879(13)
H20 H 0.71560 0.96380 0.99530
C25 C 0.5653(4) 0.93176(16) 0.94760(13)
H21 H 0.51020 0.91810 0.97660
C26 C 0.5217(3) 0.92361(14) 0.89359(12)
H22 H 0.43870 0.90390 0.88620
O1 O 0.3246(6) 0.66497(16) 0.84668(18)
O2 O 0.4075(5) 0.6814(2) 0.92995(18)
C27 C 0.5303(6) 0.6166(2) 0.8784(2)
H23 H 0.52070 0.59320 0.84590
H24 H 0.53320 0.59260 0.91060
H25 H 0.61570 0.63840 0.87600
C28 C 0.4120(7) 0.6550(2) 0.8822(2)
C29 C 0.2852(12) 0.7195(5) 0.9386(4)
H26 H 0.24280 0.72930 0.90330
H27 H 0.21500 0.70050 0.96130
C30 C 0.3340(13) 0.7690(5) 0.9652(5)
H28 H 0.25710 0.79500 0.97070
H29 H 0.40470 0.78700 0.94270
H30 H 0.37370 0.75890 1.00050
P1A P 0.37141(6) 1.07737(2) 0.66933(3)
P2A P 0.45380(7) 1.06079(3) 0.78035(3)
C2A C 0.3119(3) 1.08970(11) 0.73976(10)
H1A H 0.29910 1.13020 0.74700
H2A H 0.22440 1.06970 0.74710
C3A C 0.4652(3) 1.14114(11) 0.64903(11)
C4A C 0.5892(3) 1.13724(13) 0.62073(15)
H3A H 0.62950 1.10150 0.61440
C5A C 0.6547(4) 1.18566(19) 0.60152(19)
H4A H 0.73850 1.18270 0.58180
C6A C 0.5973(4) 1.23770(17) 0.61125(17)
H5A H 0.64200 1.27040 0.59810
C7A C 0.4766(4) 1.24252(14) 0.63964(17)
H6A H 0.43840 1.27850 0.64650
C8A C 0.4093(3) 1.19436(12) 0.65858(15)
H7A H 0.32520 1.19780 0.67800
C9A C 0.2165(3) 1.08251(11) 0.62639(12)
C10A C 0.0855(3) 1.06985(18) 0.64578(14)
H8A H 0.07380 1.05800 0.68230
C11A C -0.0299(4) 1.0746(2) 0.61135(19)
H9A H -0.11910 1.06590 0.62480
C12A C -0.0143(4) 1.09152(19) 0.55878(19)
H10A H -0.09250 1.09460 0.53580
C13A C 0.1151(5) 1.10425(19) 0.53910(14)
H11A H 0.12550 1.11610 0.50250
C14A C 0.2303(3) 1.09982(16) 0.57232(12)
H12A H 0.31890 1.10860 0.55830
C15A C 0.5858(3) 1.11546(10) 0.77800(11)
C16A C 0.7174(3) 1.10253(13) 0.75787(13)
H13A H 0.73950 1.06510 0.74810
C17A C 0.8161(4) 1.14519(17) 0.75222(16)
H14A H 0.90560 1.13670 0.73890
C18A C 0.7826(5) 1.19943(18) 0.76603(19)
H15A H 0.84940 1.22820 0.76160
C19A C 0.6542(5) 1.21288(14) 0.78613(19)
H16A H 0.63340 1.25060 0.79550
C20A C 0.5544(4) 1.17097(12) 0.79270(14)
H17A H 0.46620 1.18000 0.80700
C21A C 0.3983(3) 1.05523(12) 0.85088(10)
C22A C 0.2746(3) 1.02711(13) 0.86219(11)
H18A H 0.21910 1.01300 0.83350
C23A C 0.2337(3) 1.02001(16) 0.91669(14)
H19A H 0.15050 1.00070 0.92470
C24A C 0.3135(4) 1.04085(18) 0.95879(13)
H20A H 0.28440 1.03620 0.99530
C25A C 0.4347(4) 1.06824(16) 0.94760(13)
H21A H 0.48980 1.08190 0.97660
C26A C 0.4783(3) 1.07639(14) 0.89359(12)
H22A H 0.56130 1.09610 0.88620
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ni1 P1 2.205 1_555 1_555
P1 C2 1.833 1_555 1_555
P2 C1 1.692 1_555 1_555
Cl1 Ni1 2.192 1_555 1_555
C1 Ni1 1.942 1_555 1_555
C2 P2 1.817 1_555 1_555
H1 C2 0.980 1_555 1_555
H2 C2 0.980 1_555 1_555
C3 P1 1.823 1_555 1_555
C4 C3 1.379 1_555 1_555
H3 C4 0.941 1_555 1_555
C5 C4 1.386 1_555 1_555
H4 C5 0.940 1_555 1_555
C6 C5 1.367 1_555 1_555
H5 C6 0.940 1_555 1_555
C7 C6 1.355 1_555 1_555
H6 C7 0.940 1_555 1_555
C8 C3 1.386 1_555 1_555
H7 C8 0.940 1_555 1_555
C9 P1 1.823 1_555 1_555
C10 C9 1.377 1_555 1_555
H8 C10 0.940 1_555 1_555
C11 C10 1.395 1_555 1_555
H9 C11 0.940 1_555 1_555
C12 C11 1.351 1_555 1_555
H10 C12 0.940 1_555 1_555
C13 C12 1.365 1_555 1_555
H11 C13 0.941 1_555 1_555
C14 C9 1.387 1_555 1_555
H12 C14 0.940 1_555 1_555
C15 P2 1.810 1_555 1_555
C16 C15 1.390 1_555 1_555
H13 C16 0.939 1_555 1_555
C17 C16 1.390 1_555 1_555
H14 C17 0.940 1_555 1_555
C18 C17 1.362 1_555 1_555
H15 C18 0.940 1_555 1_555
C19 C18 1.364 1_555 1_555
H16 C19 0.941 1_555 1_555
C20 C15 1.391 1_555 1_555
H17 C20 0.940 1_555 1_555
C21 P2 1.805 1_555 1_555
C22 C21 1.388 1_555 1_555
H18 C22 0.940 1_555 1_555
C23 C22 1.396 1_555 1_555
H19 C23 0.940 1_555 1_555
C24 C23 1.372 1_555 1_555
H20 C24 0.939 1_555 1_555
C25 C24 1.359 1_555 1_555
H21 C25 0.940 1_555 1_555
C26 C21 1.387 1_555 1_555
H22 C26 0.940 1_555 1_555
O1 C28 1.229 1_555 1_555
O2 C28 1.321 1_555 1_555
C27 H23 0.970 1_555 1_555
H24 C27 0.969 1_555 1_555
H25 C27 0.970 1_555 1_555
C28 C27 1.456 1_555 1_555
C29 O2 1.494 1_555 1_555
H26 C29 0.980 1_555 1_555
H27 C29 0.981 1_555 1_555
C30 C29 1.416 1_555 1_555
H28 C30 0.969 1_555 1_555
H29 C30 0.971 1_555 1_555
H30 C30 0.971 1_555 1_555
P1A Ni1 2.205 1_555 1_555
P2A C1 1.692 1_555 1_555
C2A P1A 1.833 1_555 1_555
H1A C2A 0.980 1_555 1_555
H2A C2A 0.980 1_555 1_555
C3A P1A 1.823 1_555 1_555
C4A C3A 1.379 1_555 1_555
H3A C4A 0.941 1_555 1_555
C5A C4A 1.386 1_555 1_555
H4A C5A 0.940 1_555 1_555
C6A C5A 1.367 1_555 1_555
H5A C6A 0.940 1_555 1_555
C7A C6A 1.355 1_555 1_555
H6A C7A 0.940 1_555 1_555
C8A C3A 1.386 1_555 1_555
H7A C8A 0.940 1_555 1_555
C9A P1A 1.823 1_555 1_555
C10A C9A 1.377 1_555 1_555
H8A C10A 0.940 1_555 1_555
C11A C10A 1.395 1_555 1_555
H9A C11A 0.940 1_555 1_555
C12A C11A 1.351 1_555 1_555
H10A C12A 0.940 1_555 1_555
C13A C12A 1.365 1_555 1_555
H11A C13A 0.941 1_555 1_555
C14A C9A 1.387 1_555 1_555
H12A C14A 0.940 1_555 1_555
C15A P2A 1.810 1_555 1_555
C16A C15A 1.390 1_555 1_555
H13A C16A 0.939 1_555 1_555
C17A C16A 1.390 1_555 1_555
H14A C17A 0.940 1_555 1_555
C18A C17A 1.362 1_555 1_555
H15A C18A 0.940 1_555 1_555
C19A C18A 1.364 1_555 1_555
H16A C19A 0.941 1_555 1_555
C20A C15A 1.391 1_555 1_555
H17A C20A 0.940 1_555 1_555
C21A P2A 1.805 1_555 1_555
C22A C21A 1.388 1_555 1_555
H18A C22A 0.940 1_555 1_555
C23A C22A 1.396 1_555 1_555
H19A C23A 0.940 1_555 1_555
C24A C23A 1.372 1_555 1_555
H20A C24A 0.939 1_555 1_555
C25A C24A 1.359 1_555 1_555
H21A C25A 0.940 1_555 1_555
C26A C21A 1.387 1_555 1_555
H22A C26A 0.940 1_555 1_555
C7 C8 1.387 1_555 1_555
C13 C14 1.375 1_555 1_555
C19 C20 1.387 1_555 1_555
C25 C26 1.395 1_555 1_555
P2A C2A 1.817 1_555 1_555
C7A C8A 1.387 1_555 1_555
C13A C14A 1.375 1_555 1_555
C19A C20A 1.387 1_555 1_555
C25A C26A 1.395 1_555 1_555
#END

data_CSD_CIF_DASKUF
_audit_creation_date 2012-08-03
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD DASKUF
_database_code_depnum_ccdc_archive 'CCDC 849141'
_chemical_formula_sum 'C51 H45 Cl1 P4'
_chemical_formula_moiety
;
C51 H45 P4 1+,Cl1 1-
;
_journal_coden_Cambridge 222
_journal_volume 41
_journal_year 2012
_journal_page_first 3503
_journal_name_full 'Dalton Trans. '
loop_
_publ_author_name
"C.Reitsamer"
"S.Stallinger"
"W.Schuh"
"H.Kopacka"
"K.Wurst"
"D.Obendorf"
"P.Peringer"
_chemical_name_systematic
;
1,1,3,3,5,5,7,7-Octaphenyl-1,5λ⁵,7-triphospha-3-phosphoniahept-4-ene 
chloride
;
_cell_volume   8645.923
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.256
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 233
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0477
_refine_ls_wR_factor_gt 0.0477
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 16.9190(4)
_cell_length_b 27.1997(6)
_cell_length_c 18.7995(2)
_cell_angle_alpha 90
_cell_angle_beta 92.034(2)
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
P 1.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.53660(5) 0.23716(3) -0.11133(4)
Cl2 Cl -0.00400(5) 0.24760(3) 0.41237(4)
P1 P 0.40746(5) 0.11087(3) 0.00169(4)
P2 P 0.53309(4) 0.15276(3) 0.11087(3)
P3 P 0.41047(4) 0.15006(3) 0.23107(3)
P4 P 0.48388(4) 0.09467(3) 0.35624(4)
P5 P -0.05286(4) 0.09531(3) 0.82451(4)
P6 P 0.03904(4) 0.14735(3) 0.70893(3)
P7 P -0.09131(4) 0.13909(3) 0.58804(3)
P8 P -0.01795(4) 0.07989(3) 0.47216(3)
C1 C 0.48267(18) 0.12857(13) 0.17936(15)
H1 H 0.4938(16) 0.1022(10) 0.1857(13)
C2 C 0.47698(16) 0.16135(11) 0.02802(13)
H2 H 0.51430 0.16580 -0.01010
H3 H 0.44650 0.19190 0.03150
C3 C 0.44078(16) 0.15391(10) 0.32408(12)
H4 H 0.39500 0.16220 0.35220
H5 H 0.48010 0.18010 0.33070
C4 C -0.01706(16) 0.11879(12) 0.64445(13)
H6 H -0.0097(16) 0.0881(11) 0.6420(13)
C5 C -0.00389(16) 0.15279(10) 0.79551(13)
H7 H -0.04280 0.17950 0.79400
H8 H 0.03780 0.16160 0.83070
C6 C -0.06556(15) 0.13903(10) 0.49523(13)
H9 H -0.02930 0.16630 0.48640
H10 H -0.11340 0.14380 0.46500
C7 C 0.32573(17) 0.14837(13) -0.03374(14)
C8 C 0.33497(18) 0.19148(14) -0.07273(16)
H11 H 0.38600 0.20200 -0.08360
C9 C 0.2701(2) 0.21894(15) -0.09566(17)
H12 H 0.27710 0.24760 -0.12270
C10 C 0.1948(2) 0.2041(2) -0.0787(2)
H13 H 0.15060 0.22300 -0.09310
C11 C 0.1853(2) 0.1618(2) -0.0411(2)
H14 H 0.13410 0.15140 -0.03050
C12 C 0.2493(2) 0.13428(15) -0.01854(16)
H15 H 0.24130 0.10540 0.00770
C13 C 0.44806(18) 0.08537(11) -0.07966(16)
C14 C 0.47407(19) 0.11255(12) -0.13676(16)
H16 H 0.47350 0.14710 -0.13440
C15 C 0.5009(2) 0.08975(16) -0.19719(17)
H17 H 0.51850 0.10880 -0.23530
C16 C 0.5019(3) 0.0397(2) -0.2014(3)
H18 H 0.52020 0.02400 -0.24220
C17 C 0.4763(4) 0.01313(18) -0.1463(4)
H19 H 0.47700 -0.02140 -0.14880
C18 C 0.4493(3) 0.03551(16) -0.0868(3)
H20 H 0.43100 0.01590 -0.04960
C19 C 0.57481(15) 0.21239(10) 0.12921(13)
C20 C 0.58127(18) 0.23072(12) 0.19779(15)
H21 H 0.56370 0.21170 0.23590
C21 C 0.6134(2) 0.27669(14) 0.21086(16)
H22 H 0.61610 0.28910 0.25760
C22 C 0.6411(2) 0.30422(12) 0.15650(18)
H23 H 0.66320 0.33540 0.16570
C23 C 0.6363(2) 0.28608(13) 0.08792(17)
H24 H 0.65560 0.30500 0.05040
C24 C 0.60379(18) 0.24073(12) 0.07390(14)
H25 H 0.60100 0.22870 0.02700
C25 C 0.61503(17) 0.11218(11) 0.09547(14)
C26 C 0.66252(19) 0.09750(13) 0.15321(15)
H26 H 0.64980 0.10760 0.19930
C27 C 0.7278(2) 0.06850(16) 0.14411(18)
H27 H 0.75890 0.05820 0.18380
C28 C 0.7473(3) 0.0547(2) 0.0776(2)
H28 H 0.79260 0.03540 0.07120
C29 C 0.7014(3) 0.0687(2) 0.0202(2)
H29 H 0.71470 0.05860 -0.02560
C30 C 0.6352(2) 0.09787(17) 0.02879(17)
H30 H 0.60420 0.10780 -0.01120
C31 C 0.37376(15) 0.20903(10) 0.20252(13)
C32 C 0.38633(19) 0.25159(12) 0.24167(15)
H31 H 0.41740 0.25080 0.28410
C33 C 0.3529(2) 0.29549(12) 0.21800(17)
H32 H 0.36060 0.32430 0.24500
C34 C 0.3087(2) 0.29707(13) 0.15558(18)
H33 H 0.28670 0.32700 0.13980
C35 C 0.29631(19) 0.25529(13) 0.11594(16)
H34 H 0.26650 0.25660 0.07280
C36 C 0.32792(17) 0.21137(11) 0.13986(14)
H35 H 0.31830 0.18250 0.11340
C37 C 0.32419(15) 0.11072(10) 0.22935(13)
C38 C 0.26472(17) 0.11667(12) 0.27804(15)
H36 H 0.27100 0.14040 0.31420
C39 C 0.19707(19) 0.08864(13) 0.27435(18)
H37 H 0.15800 0.09290 0.30810
C40 C 0.18692(19) 0.05448(13) 0.22123(18)
H38 H 0.14060 0.03540 0.21860
C41 C 0.2436(2) 0.04796(13) 0.17215(16)
H39 H 0.23590 0.02480 0.13540
C42 C 0.31306(18) 0.07567(12) 0.17658(14)
H40 H 0.35260 0.07050 0.14350
C43 C 0.59035(16) 0.10450(11) 0.35046(13)
C44 C 0.62846(17) 0.14912(12) 0.36034(15)
H41 H 0.59890 0.17730 0.37070
C45 C 0.70985(19) 0.15255(13) 0.35513(16)
H42 H 0.73500 0.18320 0.36060
C46 C 0.75375(18) 0.11116(16) 0.34198(16)
H43 H 0.80890 0.11350 0.33830
C47 C 0.7173(2) 0.06670(15) 0.33425(17)
H44 H 0.74750 0.03830 0.32680
C48 C 0.63641(19) 0.06326(12) 0.33732(15)
H45 H 0.61180 0.03260 0.33040
C49 C 0.47107(15) 0.10219(11) 0.45204(13)
C50 C 0.47539(17) 0.14690(12) 0.48785(14)
H46 H 0.48660 0.17580 0.46280
C51 C 0.46324(19) 0.14906(14) 0.56037(15)
H47 H 0.46560 0.17940 0.58430
C52 C 0.4477(2) 0.10665(16) 0.59723(16)
H48 H 0.43950 0.10820 0.64640
C53 C 0.4441(2) 0.06271(15) 0.56323(17)
H49 H 0.43390 0.03390 0.58900
C54 C 0.45548(17) 0.06008(12) 0.49036(15)
H50 H 0.45260 0.02950 0.46710
C55 C -0.15183(16) 0.11866(11) 0.84039(13)
C56 C -0.16993(17) 0.16508(12) 0.86500(15)
H51 H -0.12910 0.18770 0.87520
C57 C -0.2484(2) 0.17845(14) 0.87482(17)
H52 H -0.26030 0.21000 0.89190
C58 C -0.3083(2) 0.14553(18) 0.8594(2)
H53 H -0.36120 0.15460 0.86590
C59 C -0.2911(2) 0.09998(18) 0.8350(2)
H54 H -0.33220 0.07760 0.82450
C60 C -0.2140(2) 0.08641(13) 0.82546(16)
H55 H -0.20310 0.05470 0.80850
C61 C -0.01100(16) 0.08794(11) 0.91550(14)
C62 C -0.03097(19) 0.11650(13) 0.97335(15)
H56 H -0.06680 0.14270 0.96680
C63 C 0.0012(2) 0.10695(15) 1.04051(16)
H57 H -0.01350 0.12640 1.07920
C64 C 0.0536(2) 0.06994(17) 1.05110(18)
H58 H 0.07470 0.06360 1.09710
C65 C 0.0758(2) 0.04182(16) 0.9951(2)
H59 H 0.11340 0.01670 1.00220
C66 C 0.0425(2) 0.05045(14) 0.92737(17)
H60 H 0.05680 0.03040 0.88920
C67 C 0.06620(15) 0.20895(10) 0.68581(13)
C68 C 0.07286(18) 0.22248(12) 0.61530(14)
H61 H 0.06190 0.19940 0.57910
C69 C 0.0954(2) 0.26943(14) 0.59760(16)
H62 H 0.09840 0.27830 0.54950
C70 C 0.11341(19) 0.30320(12) 0.64953(19)
H63 H 0.12990 0.33500 0.63730
C71 C 0.1072(2) 0.29023(12) 0.71969(17)
H64 H 0.11980 0.31330 0.75550
C72 C 0.08269(18) 0.24396(11) 0.73810(14)
H65 H 0.07710 0.23590 0.78630
C73 C 0.12920(15) 0.11204(10) 0.72221(13)
C74 C 0.16737(17) 0.09344(11) 0.66398(13)
H66 H 0.14430 0.09720 0.61810
C75 C 0.23845(18) 0.06969(12) 0.67284(15)
H67 H 0.26360 0.05720 0.63290
C76 C 0.27324(18) 0.06400(12) 0.73940(18)
H68 H 0.32210 0.04770 0.74500
C77 C 0.2366(2) 0.08215(14) 0.79755(16)
H69 H 0.26010 0.07830 0.84320
C78 C 0.16502(18) 0.10614(12) 0.78912(15)
H70 H 0.14020 0.11870 0.82930
C79 C -0.12494(15) 0.19925(10) 0.61166(13)
C80 C -0.12504(19) 0.23877(12) 0.56483(16)
H71 H -0.10580 0.23480 0.51890
C81 C -0.1535(2) 0.28397(13) 0.5861(2)
H72 H -0.15450 0.31050 0.55400
C82 C -0.1803(2) 0.29048(13) 0.6534(2)
H73 H -0.19800 0.32160 0.66780
C83 C -0.1812(2) 0.25156(14) 0.69981(17)
H74 H -0.19970 0.25590 0.74590
C84 C -0.15480(18) 0.20588(12) 0.67873(14)
H75 H -0.15710 0.17910 0.71020
C85 C -0.17779(15) 0.10001(10) 0.59125(12)
C86 C -0.24165(18) 0.10795(12) 0.54361(15)
H76 H -0.23740 0.13150 0.50730
C87 C -0.31109(18) 0.08162(13) 0.54911(17)
H77 H -0.35370 0.08730 0.51670
C88 C -0.31781(18) 0.04744(13) 0.60155(17)
H78 H -0.36530 0.03000 0.60580
C89 C -0.2555(2) 0.03864(13) 0.64776(17)
H79 H -0.26010 0.01460 0.68330
C90 C -0.18572(18) 0.06469(12) 0.64282(15)
H80 H -0.14330 0.05820 0.67500
C91 C 0.08781(16) 0.09449(11) 0.47416(12)
C92 C 0.12023(16) 0.14087(11) 0.46586(13)
H81 H 0.08670 0.16810 0.45840
C93 C 0.20135(19) 0.14762(13) 0.46850(15)
H82 H 0.22240 0.17940 0.46430
C94 C 0.25121(18) 0.10809(16) 0.47727(16)
H83 H 0.30630 0.11290 0.47920
C95 C 0.2205(2) 0.06147(15) 0.48331(16)
H84 H 0.25460 0.03430 0.48820
C96 C 0.13932(19) 0.05459(11) 0.48220(14)
H85 H 0.11870 0.02270 0.48690
C97 C -0.03636(15) 0.07815(11) 0.37528(13)
C98 C -0.02872(17) 0.11841(12) 0.33061(14)
H86 H -0.01500 0.14930 0.34980
C99 C -0.04140(18) 0.11309(13) 0.25742(15)
H87 H -0.03670 0.14040 0.22730
C100 C -0.0607(2) 0.06789(15) 0.22931(15)
H88 H -0.06830 0.06430 0.17980
C101 C -0.0691(2) 0.02817(14) 0.27248(17)
H89 H -0.08330 -0.00250 0.25280
C102 C -0.05666(19) 0.03306(12) 0.34570(15)
H90 H -0.06210 0.00550 0.37530
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
P1 C2 1.863 1_555 1_555
P2 C1 1.702 1_555 1_555
P3 C1 1.692 1_555 1_555
P4 C3 1.861 1_555 1_555
P5 C5 1.860 1_555 1_555
P6 C4 1.701 1_555 1_555
P7 C4 1.707 1_555 1_555
P8 C6 1.857 1_555 1_555
C1 H1 0.750 1_555 1_555
C2 P2 1.810 1_555 1_555
H2 C2 0.979 1_555 1_555
H3 C2 0.981 1_555 1_555
C3 P3 1.808 1_555 1_555
H4 C3 0.979 1_555 1_555
H5 C3 0.980 1_555 1_555
C4 H6 0.845 1_555 1_555
C5 P6 1.812 1_555 1_555
H7 C5 0.980 1_555 1_555
H8 C5 0.980 1_555 1_555
C6 P7 1.813 1_555 1_555
H9 C6 0.980 1_555 1_555
H10 C6 0.981 1_555 1_555
C7 P1 1.825 1_555 1_555
C8 C7 1.395 1_555 1_555
H11 C8 0.939 1_555 1_555
C9 C8 1.384 1_555 1_555
H12 C9 0.940 1_555 1_555
C10 C9 1.384 1_555 1_555
H13 C10 0.939 1_555 1_555
C11 C10 1.363 1_555 1_555
H14 C11 0.939 1_555 1_555
C12 C7 1.388 1_555 1_555
H15 C12 0.940 1_555 1_555
C13 P1 1.835 1_555 1_555
C14 C13 1.388 1_555 1_555
H16 C14 0.941 1_555 1_555
C15 C14 1.385 1_555 1_555
H17 C15 0.941 1_555 1_555
C16 C15 1.364 1_555 1_555
H18 C16 0.940 1_555 1_555
C17 C16 1.347 1_555 1_555
H19 C17 0.940 1_555 1_555
C18 C13 1.363 1_555 1_555
H20 C18 0.941 1_555 1_555
C19 P2 1.797 1_555 1_555
C20 C19 1.383 1_555 1_555
H21 C20 0.940 1_555 1_555
C21 C20 1.382 1_555 1_555
H22 C21 0.941 1_555 1_555
C22 C21 1.363 1_555 1_555
H23 C22 0.940 1_555 1_555
C23 C22 1.380 1_555 1_555
H24 C23 0.941 1_555 1_555
C24 C19 1.397 1_555 1_555
H25 C24 0.940 1_555 1_555
C25 P2 1.803 1_555 1_555
C26 C25 1.386 1_555 1_555
H26 C26 0.941 1_555 1_555
C27 C26 1.373 1_555 1_555
H27 C27 0.940 1_555 1_555
C28 C27 1.357 1_555 1_555
H28 C28 0.940 1_555 1_555
C29 C28 1.361 1_555 1_555
H29 C29 0.939 1_555 1_555
C30 C25 1.367 1_555 1_555
H30 C30 0.941 1_555 1_555
C31 P3 1.795 1_555 1_555
C32 C31 1.384 1_555 1_555
H31 C32 0.940 1_555 1_555
C33 C32 1.388 1_555 1_555
H32 C33 0.940 1_555 1_555
C34 C33 1.370 1_555 1_555
H33 C34 0.939 1_555 1_555
C35 C34 1.371 1_555 1_555
H34 C35 0.940 1_555 1_555
C36 C31 1.389 1_555 1_555
H35 C36 0.941 1_555 1_555
C37 P3 1.809 1_555 1_555
C38 C37 1.393 1_555 1_555
H36 C38 0.941 1_555 1_555
C39 C38 1.375 1_555 1_555
H37 C39 0.940 1_555 1_555
C40 C39 1.370 1_555 1_555
H38 C40 0.940 1_555 1_555
C41 C40 1.366 1_555 1_555
H39 C41 0.941 1_555 1_555
C42 C37 1.384 1_555 1_555
H40 C42 0.940 1_555 1_555
C43 P4 1.828 1_555 1_555
C44 C43 1.384 1_555 1_555
H41 C44 0.939 1_555 1_555
C45 C44 1.387 1_555 1_555
H42 C45 0.940 1_555 1_555
C46 C45 1.376 1_555 1_555
H43 C46 0.940 1_555 1_555
C47 C46 1.363 1_555 1_555
H44 C47 0.939 1_555 1_555
C48 C43 1.393 1_555 1_555
H45 C48 0.939 1_555 1_555
C49 P4 1.833 1_555 1_555
C50 C49 1.391 1_555 1_555
H46 C50 0.939 1_555 1_555
C51 C50 1.387 1_555 1_555
H47 C51 0.940 1_555 1_555
C52 C51 1.376 1_555 1_555
H48 C52 0.941 1_555 1_555
C53 C52 1.356 1_555 1_555
H49 C53 0.940 1_555 1_555
C54 C49 1.383 1_555 1_555
H50 C54 0.940 1_555 1_555
C55 P5 1.825 1_555 1_555
C56 C55 1.383 1_555 1_555
H51 C56 0.940 1_555 1_555
C57 C56 1.395 1_555 1_555
H52 C57 0.941 1_555 1_555
C58 C57 1.376 1_555 1_555
H53 C58 0.941 1_555 1_555
C59 C58 1.356 1_555 1_555
H54 C59 0.940 1_555 1_555
C60 C55 1.391 1_555 1_555
H55 C60 0.940 1_555 1_555
C61 P5 1.839 1_555 1_555
C62 C61 1.388 1_555 1_555
H56 C62 0.941 1_555 1_555
C63 C62 1.382 1_555 1_555
H57 C63 0.940 1_555 1_555
C64 C63 1.351 1_555 1_555
H58 C64 0.940 1_555 1_555
C65 C64 1.365 1_555 1_555
H59 C65 0.940 1_555 1_555
C66 C61 1.376 1_555 1_555
H60 C66 0.940 1_555 1_555
C67 P6 1.795 1_555 1_555
C68 C67 1.384 1_555 1_555
H61 C68 0.939 1_555 1_555
C69 C68 1.377 1_555 1_555
H62 C69 0.939 1_555 1_555
C70 C69 1.367 1_555 1_555
H63 C70 0.940 1_555 1_555
C71 C70 1.373 1_555 1_555
H64 C71 0.939 1_555 1_555
C72 C67 1.390 1_555 1_555
H65 C72 0.940 1_555 1_555
C73 P6 1.812 1_555 1_555
C74 C73 1.386 1_555 1_555
H66 C74 0.940 1_555 1_555
C75 C74 1.370 1_555 1_555
H67 C75 0.940 1_555 1_555
C76 C75 1.373 1_555 1_555
H68 C76 0.941 1_555 1_555
C77 C76 1.368 1_555 1_555
H69 C77 0.939 1_555 1_555
C78 C73 1.386 1_555 1_555
H70 C78 0.941 1_555 1_555
C79 P7 1.793 1_555 1_555
C80 C79 1.389 1_555 1_555
H71 C80 0.940 1_555 1_555
C81 C80 1.385 1_555 1_555
H72 C81 0.940 1_555 1_555
C82 C81 1.371 1_555 1_555
H73 C82 0.941 1_555 1_555
C83 C82 1.372 1_555 1_555
H74 C83 0.939 1_555 1_555
C84 C79 1.387 1_555 1_555
H75 C84 0.940 1_555 1_555
C85 P7 1.811 1_555 1_555
C86 C85 1.396 1_555 1_555
H76 C86 0.941 1_555 1_555
C87 C86 1.383 1_555 1_555
H77 C87 0.940 1_555 1_555
C88 C87 1.363 1_555 1_555
H78 C88 0.939 1_555 1_555
C89 C88 1.363 1_555 1_555
H79 C89 0.940 1_555 1_555
C90 C85 1.375 1_555 1_555
H80 C90 0.939 1_555 1_555
C91 P8 1.832 1_555 1_555
C92 C91 1.387 1_555 1_555
H81 C92 0.940 1_555 1_555
C93 C92 1.384 1_555 1_555
H82 C93 0.939 1_555 1_555
C94 C93 1.373 1_555 1_555
H83 C94 0.941 1_555 1_555
C95 C94 1.377 1_555 1_555
H84 C95 0.940 1_555 1_555
C96 C91 1.397 1_555 1_555
H85 C96 0.940 1_555 1_555
C97 P8 1.837 1_555 1_555
C98 C97 1.389 1_555 1_555
H86 C98 0.940 1_555 1_555
C99 C98 1.393 1_555 1_555
H87 C99 0.939 1_555 1_555
C100 C99 1.373 1_555 1_555
H88 C100 0.940 1_555 1_555
C101 C100 1.362 1_555 1_555
H89 C101 0.940 1_555 1_555
C102 C97 1.385 1_555 1_555
H90 C102 0.940 1_555 1_555
C11 C12 1.371 1_555 1_555
C17 C18 1.366 1_555 1_555
C23 C24 1.372 1_555 1_555
C29 C30 1.387 1_555 1_555
C35 C36 1.378 1_555 1_555
C41 C42 1.396 1_555 1_555
C47 C48 1.375 1_555 1_555
C53 C54 1.392 1_555 1_555
C59 C60 1.374 1_555 1_555
C65 C66 1.394 1_555 1_555
C71 C72 1.373 1_555 1_555
C77 C78 1.380 1_555 1_555
C83 C84 1.383 1_555 1_555
C89 C90 1.383 1_555 1_555
C95 C96 1.386 1_555 1_555
C101 C102 1.391 1_555 1_555
#END

data_CSD_CIF_DURDAV
_audit_creation_date 1987-06-12
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD DURDAV
_chemical_formula_sum 'C24 H20 Cl1 P1'
_chemical_formula_moiety
;
C24 H20 P1 1+,Cl1 1-
;
_journal_coeditor_code "IUCr A26050"
_journal_coden_Cambridge 591
_journal_volume 42
_journal_year 1986
_journal_page_first 1271
_journal_name_full 'Acta Crystallogr.,Sect.C:Cryst.Struct.Commun. '
loop_
_publ_author_name
"J.F.Richardson"
"J.M.Ball"
"P.M.Boorman"
_chemical_name_systematic
;
Tetraphenylphosphonium chloride
;
_cell_volume   1964.707
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.27
_exptl_special_details
;
alpha monoclinic polymorph

;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.038
_refine_ls_wR_factor_gt 0.038
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 9.3069(7)
_cell_length_b 9.6235(5)
_cell_length_c 22.225(2)
_cell_angle_alpha 90
_cell_angle_beta 99.248(4)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
P 1.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.89803(7) 0.49106(7) 0.36903(3)
P1 P 0.64550(6) 0.05672(6) 0.37158(2)
C1 C 0.7474(2) -0.0531(2) 0.4273(1)
C2 C 0.8343(3) -0.1567(2) 0.4091(1)
C3 C 0.8997(3) -0.2530(3) 0.4505(1)
C4 C 0.8809(3) -0.2456(3) 0.5106(1)
C5 C 0.7971(3) -0.1424(3) 0.5295(1)
C6 C 0.7300(3) -0.0459(3) 0.4887(1)
C7 C 0.4735(2) -0.0250(2) 0.3458(1)
C8 C 0.3874(3) 0.0132(3) 0.2913(1)
C9 C 0.2536(3) -0.0490(3) 0.2741(1)
C10 C 0.2038(3) -0.1462(3) 0.3102(2)
C11 C 0.2870(3) -0.1853(3) 0.3642(1)
C12 C 0.4224(3) -0.1255(3) 0.3822(1)
C13 C 0.6174(2) 0.2219(2) 0.4044(1)
C14 C 0.7288(3) 0.2821(3) 0.4461(1)
C15 C 0.7151(3) 0.4157(3) 0.4664(1)
C16 C 0.5915(3) 0.4908(3) 0.4460(1)
C17 C 0.4784(3) 0.4318(3) 0.4064(1)
C18 C 0.4910(2) 0.2981(2) 0.3856(1)
C19 C 0.7464(2) 0.0825(2) 0.3103(1)
C20 C 0.8689(3) 0.1679(2) 0.3206(1)
C21 C 0.9533(3) 0.1866(3) 0.2758(1)
C22 C 0.9154(3) 0.1225(3) 0.2205(1)
C23 C 0.7950(3) 0.0397(3) 0.2096(1)
C24 C 0.7107(3) 0.0177(3) 0.2545(1)
H1 H 0.84930 -0.16120 0.36790
H2 H 0.95810 -0.32480 0.43770
H3 H 0.92640 -0.31250 0.53900
H4 H 0.78530 -0.13770 0.57100
H5 H 0.67240 0.02570 0.50210
H6 H 0.42070 0.08200 0.26590
H7 H 0.19470 -0.02380 0.23690
H8 H 0.11110 -0.18790 0.29830
H9 H 0.25220 -0.25350 0.38960
H10 H 0.48110 -0.15320 0.41950
H11 H 0.81440 0.23040 0.46070
H12 H 0.79130 0.45620 0.49460
H13 H 0.58370 0.58410 0.45910
H14 H 0.39190 0.48350 0.39320
H15 H 0.41320 0.25770 0.35840
H16 H 0.89460 0.21340 0.35890
H17 H 1.03770 0.24330 0.28310
H18 H 0.97370 0.13580 0.18950
H19 H 0.76870 -0.00280 0.17070
H20 H 0.62840 -0.04200 0.24700
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
P1 C1 1.781 1_555 1_555
C1 C2 1.385 1_555 1_555
C2 C3 1.377 1_555 1_555
C3 C4 1.377 1_555 1_555
C4 C5 1.370 1_555 1_555
C5 C6 1.376 1_555 1_555
C6 C1 1.402 1_555 1_555
C7 P1 1.793 1_555 1_555
C8 C7 1.390 1_555 1_555
C9 C8 1.379 1_555 1_555
C10 C9 1.361 1_555 1_555
C11 C10 1.372 1_555 1_555
C12 C7 1.393 1_555 1_555
C13 P1 1.786 1_555 1_555
C14 C13 1.400 1_555 1_555
C15 C14 1.375 1_555 1_555
C16 C15 1.372 1_555 1_555
C17 C16 1.381 1_555 1_555
C18 C13 1.392 1_555 1_555
C19 P1 1.791 1_555 1_555
C20 C19 1.394 1_555 1_555
C21 C20 1.376 1_555 1_555
C22 C21 1.370 1_555 1_555
C23 C22 1.365 1_555 1_555
C24 C19 1.380 1_555 1_555
H1 C2 0.949 1_555 1_555
H2 C3 0.951 1_555 1_555
H3 C4 0.952 1_555 1_555
H4 C5 0.947 1_555 1_555
H5 C6 0.950 1_555 1_555
H6 C8 0.954 1_555 1_555
H7 C9 0.947 1_555 1_555
H8 C10 0.950 1_555 1_555
H9 C11 0.956 1_555 1_555
H10 C12 0.955 1_555 1_555
H11 C14 0.951 1_555 1_555
H12 C15 0.951 1_555 1_555
H13 C16 0.950 1_555 1_555
H14 C17 0.952 1_555 1_555
H15 C18 0.949 1_555 1_555
H16 C20 0.953 1_555 1_555
H17 C21 0.949 1_555 1_555
H18 C22 0.952 1_555 1_555
H19 C23 0.952 1_555 1_555
H20 C24 0.951 1_555 1_555
C11 C12 1.385 1_555 1_555
C17 C18 1.379 1_555 1_555
C23 C24 1.381 1_555 1_555
#END

data_CSD_CIF_ECORAR
_audit_creation_date 2013-02-22
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ECORAR
_database_code_depnum_ccdc_archive 'CCDC 806199'
_chemical_formula_sum 'C32 H32 Cl4 N4'
_chemical_formula_moiety
;
C31 H31 N4 1+,Cl1 1-,C1 H1 Cl3
;
_journal_coden_Cambridge 1220
_journal_volume 17
_journal_year 2011
_journal_page_first 6606
_journal_name_full 'Chem.-Eur.J. '
loop_
_publ_author_name
"Z.G.Specht"
"S.A.Cortes-Llamas"
"H.N.Tran"
"C.J.van Niekerk"
"K.T.Rancudo"
"J.A.Golen"
"C.E.Moore"
"A.L.Rheingold"
"T.J.Dwyer"
"D.B.Grotjahn"
_chemical_name_systematic
;
3-(2,6-Diisopropylphenyl)-1-(4,6-diphenylpyrimidin-2-yl)-1H-imidazol-3-ium 
chloride chloroform solvate
;
_cell_volume   1538.916
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.326
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 150
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0413
_refine_ls_wR_factor_gt 0.0413
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 8.8369(7)
_cell_length_b 10.8166(9)
_cell_length_c 16.2952(13)
_cell_angle_alpha 97.110(1)
_cell_angle_beta 94.614(1)
_cell_angle_gamma 92.074(1)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C -0.22539(18) 0.02706(16) 0.10191(10)
C2 C -0.18531(19) 0.06136(17) -0.02771(10)
C3 C -0.29116(19) -0.03529(16) -0.05687(10)
H1 H -0.31370 -0.05910 -0.11480
C4 C -0.36399(18) -0.09692(16) 0.00064(10)
C5 C -0.10807(19) 0.13854(16) -0.08259(10)
C6 C 0.0190(2) 0.21397(17) -0.05035(11)
H2 H 0.05620 0.21440 0.00600
C7 C 0.0917(2) 0.28828(18) -0.09965(13)
H3 H 0.18000 0.33780 -0.07750
C8 C 0.0360(2) 0.29074(18) -0.18152(12)
H4 H 0.08460 0.34320 -0.21510
C9 C -0.0906(2) 0.21649(19) -0.21401(12)
H5 H -0.12860 0.21790 -0.27010
C10 C -0.1626(2) 0.13983(18) -0.16523(11)
H6 H -0.24880 0.08830 -0.18810
C11 C -0.47753(19) -0.20155(16) -0.02396(11)
C12 C -0.5278(2) -0.23776(17) -0.10701(11)
H7 H -0.48460 -0.19790 -0.14900
C13 C -0.6402(2) -0.33142(18) -0.12886(12)
H8 H -0.67470 -0.35470 -0.18560
C14 C -0.7022(2) -0.39113(19) -0.06817(13)
H9 H -0.78090 -0.45390 -0.08320
C15 C -0.6500(2) -0.35960(19) 0.01391(13)
H10 H -0.69030 -0.40280 0.05520
C16 C -0.5385(2) -0.26482(18) 0.03663(11)
H11 H -0.50360 -0.24290 0.09340
C17 C -0.27506(19) 0.04755(17) 0.2500(1)
H12 H -0.37830 0.01770 0.24290
C18 C -0.04845(19) 0.12035(17) 0.30665(11)
H13 H 0.03240 0.14920 0.34730
C19 C -0.04229(19) 0.10726(17) 0.22395(11)
H14 H 0.04280 0.12630 0.19490
C20 C -0.24671(18) 0.07955(17) 0.40392(10)
C21 C -0.23967(18) -0.03448(17) 0.43593(10)
C22 C -0.28192(19) -0.03525(18) 0.51697(11)
H15 H -0.28110 -0.11080 0.54110
C23 C -0.3246(2) 0.07226(19) 0.56201(11)
H16 H -0.35010 0.07040 0.61740
C24 C -0.3309(2) 0.18298(19) 0.52757(11)
H17 H -0.36100 0.25600 0.55960
C25 C -0.29369(19) 0.18902(17) 0.44658(10)
C26 C -0.1922(2) -0.15189(17) 0.38587(11)
H18 H -0.13620 -0.12610 0.33930
C27 C -0.3308(2) -0.2339(2) 0.34750(14)
H19 H -0.38760 -0.26120 0.39180
H20 H -0.29720 -0.30690 0.31310
H21 H -0.39630 -0.18600 0.31300
C28 C -0.0852(2) -0.2265(2) 0.43681(13)
H22 H 0.00050 -0.17190 0.46320
H23 H -0.04730 -0.29530 0.40030
H24 H -0.14020 -0.26020 0.47960
C29 C -0.3034(2) 0.31019(19) 0.40867(11)
H25 H -0.30070 0.29000 0.34730
C30 C -0.4512(3) 0.3730(2) 0.42487(14)
H26 H -0.53730 0.31400 0.40580
H27 H -0.45870 0.44590 0.39470
H28 H -0.45280 0.39970 0.48450
C31 C -0.1676(3) 0.3994(2) 0.44104(16)
H29 H -0.16890 0.42180 0.50110
H30 H -0.17370 0.47490 0.41360
H31 H -0.07310 0.35860 0.42920
N1 N -0.14738(16) 0.09123(14) 0.05445(8)
N2 N -0.33235(15) -0.06168(14) 0.08300(8)
N3 N -0.18430(15) 0.06055(14) 0.18927(8)
N4 N -0.19470(16) 0.08390(14) 0.32174(8)
Cl1 Cl 0.36021(5) 0.12773(4) 0.27871(3)
C32 C 0.2598(2) 0.42198(19) 0.24169(12)
H32 H 0.31580 0.34610 0.25250
Cl2 Cl 0.39276(6) 0.54688(5) 0.24099(4)
Cl3 Cl 0.13896(8) 0.45710(7) 0.32094(4)
Cl4 Cl 0.15346(6) 0.39074(5) 0.14509(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 N1 1.319 1_555 1_555
C2 C3 1.389 1_555 1_555
C3 H1 0.950 1_555 1_555
C4 C3 1.399 1_555 1_555
C5 C2 1.485 1_555 1_555
C6 C5 1.391 1_555 1_555
H2 C6 0.949 1_555 1_555
C7 C6 1.382 1_555 1_555
H3 C7 0.950 1_555 1_555
C8 C7 1.388 1_555 1_555
H4 C8 0.950 1_555 1_555
C9 C8 1.383 1_555 1_555
H5 C9 0.950 1_555 1_555
C10 C5 1.395 1_555 1_555
H6 C10 0.950 1_555 1_555
C11 C4 1.480 1_555 1_555
C12 C11 1.393 1_555 1_555
H7 C12 0.950 1_555 1_555
C13 C12 1.386 1_555 1_555
H8 C13 0.950 1_555 1_555
C14 C13 1.384 1_555 1_555
H9 C14 0.950 1_555 1_555
C15 C14 1.376 1_555 1_555
H10 C15 0.950 1_555 1_555
C16 C11 1.400 1_555 1_555
H11 C16 0.950 1_555 1_555
C17 H12 0.950 1_555 1_555
C18 H13 0.950 1_555 1_555
C19 C18 1.343 1_555 1_555
H14 C19 0.950 1_555 1_555
C20 C21 1.399 1_555 1_555
C21 C22 1.402 1_555 1_555
C22 H15 0.950 1_555 1_555
C23 C22 1.378 1_555 1_555
H16 C23 0.950 1_555 1_555
C24 C23 1.385 1_555 1_555
H17 C24 0.950 1_555 1_555
C25 C20 1.391 1_555 1_555
C26 C21 1.514 1_555 1_555
H18 C26 1.001 1_555 1_555
C27 C26 1.529 1_555 1_555
H19 C27 0.980 1_555 1_555
H20 C27 0.980 1_555 1_555
H21 C27 0.980 1_555 1_555
C28 C26 1.526 1_555 1_555
H22 C28 0.980 1_555 1_555
H23 C28 0.980 1_555 1_555
H24 C28 0.980 1_555 1_555
C29 C25 1.519 1_555 1_555
H25 C29 0.999 1_555 1_555
C30 C29 1.521 1_555 1_555
H26 C30 0.980 1_555 1_555
H27 C30 0.981 1_555 1_555
H28 C30 0.980 1_555 1_555
C31 C29 1.529 1_555 1_555
H29 C31 0.980 1_555 1_555
H30 C31 0.980 1_555 1_555
H31 C31 0.980 1_555 1_555
N1 C2 1.350 1_555 1_555
N2 C1 1.313 1_555 1_555
N3 C1 1.438 1_555 1_555
N4 C17 1.326 1_555 1_555
C32 H32 1.000 1_555 1_555
Cl2 C32 1.760 1_555 1_555
Cl3 C32 1.756 1_555 1_555
Cl4 C32 1.756 1_555 1_555
C4 N2 1.353 1_555 1_555
C9 C10 1.389 1_555 1_555
C15 C16 1.390 1_555 1_555
C17 N3 1.340 1_555 1_555
C18 N4 1.387 1_555 1_555
C19 N3 1.385 1_555 1_555
C20 N4 1.456 1_555 1_555
C24 C25 1.394 1_555 1_555
#END

data_CSD_CIF_EGUSAA
_audit_creation_date 2002-12-11
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD EGUSAA
_database_code_depnum_ccdc_archive 'CCDC 185354'
_chemical_formula_sum 'C56 H49 Au1 Cl5 P3'
_chemical_formula_moiety
;
C54 H45 Au1 P3 1+,Cl1 1-,2(C1 H2 Cl2)
;
_journal_coden_Cambridge 644
_journal_volume 57
_journal_year 2002
_journal_page_first 877
_journal_name_full 'Z.Naturforsch.,B:Chem.Sci. '
loop_
_publ_author_name
"A.Hamel"
"A.Schier"
"H.Schmidbaur"
_chemical_name_systematic
;
tris(Triphenylphosphine)-gold(i) chloride dichloromethane solvate
;
_cell_volume   5108.672
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.546
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 143
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0219
_refine_ls_wR_factor_gt 0.0219
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 11.0788(1)
_cell_length_b 22.7308(2)
_cell_length_c 20.3203(2)
_cell_angle_alpha 90
_cell_angle_beta 93.320(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Au 1.50
Cl 0.89
P 1.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Au1 Au 0.603768(7) 0.227463(4) 0.023273(4)
P1 P 0.78548(5) 0.17990(3) -0.00416(3)
P2 P 0.53865(5) 0.30524(3) -0.04963(3)
P3 P 0.46800(5) 0.17499(3) 0.08724(3)
C1 C 0.9019(2) 0.22964(10) -0.03106(12)
C2 C 0.8964(3) 0.25124(11) -0.09534(13)
H1 H 0.83490 0.23800 -0.12640
C3 C 0.9810(3) 0.29218(13) -0.11394(17)
H2 H 0.97830 0.30630 -0.15800
C4 C 1.0691(3) 0.31240(14) -0.0686(2)
H3 H 1.12660 0.34060 -0.08140
C5 C 1.0736(3) 0.29179(14) -0.00492(19)
H4 H 1.13390 0.30600 0.02620
C6 C 0.9910(2) 0.25049(12) 0.01410(15)
H5 H 0.99510 0.23630 0.05810
C7 C 0.8665(2) 0.13814(10) 0.06151(11)
C8 C 0.9373(2) 0.08963(11) 0.04915(13)
H6 H 0.94300 0.07610 0.00520
C9 C 1.0000(3) 0.06056(12) 0.10059(14)
H7 H 1.04780 0.02710 0.09170
C10 C 0.9932(3) 0.08015(13) 0.16440(14)
H8 H 1.03650 0.06030 0.19950
C11 C 0.9234(3) 0.12861(13) 0.17739(13)
H9 H 0.91910 0.14210 0.22140
C12 C 0.8591(2) 0.15782(12) 0.12640(12)
H10 H 0.81060 0.19090 0.13560
C13 C 0.7611(2) 0.12717(10) -0.07159(11)
C14 C 0.6469(2) 0.10184(11) -0.08180(12)
H11 H 0.58420 0.11260 -0.05420
C15 C 0.6236(3) 0.06107(12) -0.13178(14)
H12 H 0.54560 0.04390 -0.13800
C16 C 0.7142(3) 0.04537(12) -0.17251(13)
H13 H 0.69850 0.01740 -0.20670
C17 C 0.8276(3) 0.07043(12) -0.16335(13)
H14 H 0.88960 0.05960 -0.19140
C18 C 0.8518(2) 0.11118(11) -0.11352(12)
H15 H 0.92990 0.12830 -0.10780
C19 C 0.4431(2) 0.27854(10) -0.11952(11)
C20 C 0.4728(3) 0.22501(12) -0.14707(13)
H16 H 0.53960 0.20320 -0.12860
C21 C 0.4056(3) 0.20307(14) -0.20129(14)
H17 H 0.42720 0.16660 -0.22010
C22 C 0.3077(3) 0.23390(15) -0.22804(13)
H18 H 0.26160 0.21870 -0.26510
C23 C 0.2771(3) 0.28697(16) -0.20078(14)
H19 H 0.20930 0.30820 -0.21890
C24 C 0.3447(2) 0.30957(13) -0.14690(12)
H20 H 0.32360 0.34640 -0.12870
C25 C 0.6515(2) 0.34954(10) -0.08927(11)
C26 C 0.6515(2) 0.35641(12) -0.15752(12)
H21 H 0.59390 0.33590 -0.18540
C27 C 0.7352(3) 0.39305(13) -0.18478(13)
H22 H 0.73520 0.39730 -0.23130
C28 C 0.8185(2) 0.42338(12) -0.14471(14)
H23 H 0.87380 0.44960 -0.16350
C29 C 0.8214(2) 0.41562(11) -0.07710(13)
H24 H 0.88030 0.43560 -0.04960
C30 C 0.7387(2) 0.37875(11) -0.04921(12)
H25 H 0.74150 0.37340 -0.00280
C31 C 0.4480(2) 0.36114(10) -0.01147(11)
C32 C 0.3851(2) 0.34535(11) 0.04286(12)
H26 H 0.39250 0.30650 0.05980
C33 C 0.3117(2) 0.38530(12) 0.07280(13)
H27 H 0.26930 0.37380 0.11000
C34 C 0.3002(3) 0.44175(12) 0.04866(15)
H28 H 0.24950 0.46910 0.06910
C35 C 0.3625(3) 0.45857(12) -0.00525(16)
H29 H 0.35440 0.49750 -0.02190
C36 C 0.4371(2) 0.41864(11) -0.03519(14)
H30 H 0.48080 0.43050 -0.07180
C37 C 0.5347(2) 0.11769(10) 0.14128(11)
C38 C 0.6099(2) 0.07584(11) 0.11501(12)
H31 H 0.62300 0.07650 0.06920
C39 C 0.6660(2) 0.03326(12) 0.15478(14)
H32 H 0.71610 0.00460 0.13600
C40 C 0.6496(2) 0.03226(12) 0.22161(14)
H33 H 0.68910 0.00340 0.24900
C41 C 0.5754(3) 0.07354(13) 0.24817(13)
H34 H 0.56390 0.07300 0.29410
C42 C 0.5172(2) 0.11586(12) 0.20856(12)
H35 H 0.46530 0.14360 0.22740
C43 C 0.3769(2) 0.21673(10) 0.14273(11)
C44 C 0.4360(2) 0.25876(11) 0.18337(12)
H36 H 0.52020 0.26540 0.18040
C45 C 0.3720(3) 0.29079(12) 0.22795(13)
H37 H 0.41290 0.31860 0.25620
C46 C 0.2484(3) 0.28231(12) 0.23134(13)
H38 H 0.20450 0.30460 0.26150
C47 C 0.1894(2) 0.24144(13) 0.19082(13)
H39 H 0.10470 0.23600 0.19300
C48 C 0.2526(2) 0.20825(11) 0.14698(12)
H40 H 0.21140 0.17980 0.11980
C49 C 0.3572(2) 0.13641(10) 0.03323(11)
C50 C 0.2974(2) 0.16859(11) -0.01756(12)
H41 H 0.31500 0.20920 -0.02250
C51 C 0.2127(2) 0.14181(12) -0.06069(13)
H42 H 0.17130 0.16430 -0.09430
C52 C 0.1886(2) 0.08251(12) -0.05476(14)
H43 H 0.13160 0.06400 -0.08470
C53 C 0.2477(3) 0.05032(12) -0.00511(15)
H44 H 0.23120 0.00950 -0.00110
C54 C 0.3309(2) 0.07693(11) 0.03895(13)
H45 H 0.37010 0.05440 0.07320
Cl1 Cl 0.71601(6) 0.30911(3) 0.10966(3)
C55 C 0.4603(3) 0.09179(15) 0.60943(19)
H46 H 0.402(4) 0.1206(18) 0.6140(19)
H47 H 0.515(4) 0.0983(18) 0.572(2)
Cl2 Cl 0.55180(7) 0.08795(4) 0.68350(4)
Cl3 Cl 0.38766(9) 0.02420(4) 0.59289(4)
C56 C 0.0810(4) 0.07767(17) 0.68233(17)
H48 H 0.023(4) 0.1055(17) 0.6693(19)
H49 H 0.148(6) 0.074(3) 0.655(3)
Cl4 Cl 0.13503(8) 0.09804(4) 0.76280(4)
Cl5 Cl 0.00757(13) 0.01038(4) 0.68182(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Au1 P1 2.380 1_555 1_555
P1 C1 1.823 1_555 1_555
P2 Au1 2.391 1_555 1_555
P3 Au1 2.367 1_555 1_555
C1 C2 1.393 1_555 1_555
C2 H1 0.950 1_555 1_555
C3 C2 1.389 1_555 1_555
H2 C3 0.950 1_555 1_555
C4 C3 1.382 1_555 1_555
H3 C4 0.951 1_555 1_555
C5 C4 1.374 1_555 1_555
H4 C5 0.950 1_555 1_555
C6 C1 1.391 1_555 1_555
H5 C6 0.949 1_555 1_555
C7 P1 1.830 1_555 1_555
C8 C7 1.385 1_555 1_555
H6 C8 0.950 1_555 1_555
C9 C8 1.388 1_555 1_555
H7 C9 0.950 1_555 1_555
C10 C9 1.377 1_555 1_555
H8 C10 0.950 1_555 1_555
C11 C10 1.380 1_555 1_555
H9 C11 0.949 1_555 1_555
C12 C7 1.399 1_555 1_555
H10 C12 0.949 1_555 1_555
C13 P1 1.829 1_555 1_555
C14 C13 1.395 1_555 1_555
H11 C14 0.950 1_555 1_555
C15 C14 1.388 1_555 1_555
H12 C15 0.950 1_555 1_555
C16 C15 1.384 1_555 1_555
H13 C16 0.950 1_555 1_555
C17 C16 1.382 1_555 1_555
H14 C17 0.950 1_555 1_555
C18 C13 1.402 1_555 1_555
H15 C18 0.950 1_555 1_555
C19 P2 1.825 1_555 1_555
C20 C19 1.387 1_555 1_555
H16 C20 0.950 1_555 1_555
C21 C20 1.386 1_555 1_555
H17 C21 0.949 1_555 1_555
C22 C21 1.376 1_555 1_555
H18 C22 0.950 1_555 1_555
C23 C22 1.378 1_555 1_555
H19 C23 0.949 1_555 1_555
C24 C19 1.388 1_555 1_555
H20 C24 0.950 1_555 1_555
C25 P2 1.828 1_555 1_555
C26 C25 1.396 1_555 1_555
H21 C26 0.951 1_555 1_555
C27 C26 1.386 1_555 1_555
H22 C27 0.950 1_555 1_555
C28 C27 1.379 1_555 1_555
H23 C28 0.950 1_555 1_555
C29 C28 1.384 1_555 1_555
H24 C29 0.950 1_555 1_555
C30 C25 1.395 1_555 1_555
H25 C30 0.950 1_555 1_555
C31 P2 1.821 1_555 1_555
C32 C31 1.386 1_555 1_555
H26 C32 0.950 1_555 1_555
C33 C32 1.383 1_555 1_555
H27 C33 0.949 1_555 1_555
C34 C33 1.377 1_555 1_555
H28 C34 0.949 1_555 1_555
C35 C34 1.382 1_555 1_555
H29 C35 0.950 1_555 1_555
C36 C31 1.396 1_555 1_555
H30 C36 0.950 1_555 1_555
C37 P3 1.831 1_555 1_555
C38 C37 1.391 1_555 1_555
H31 C38 0.951 1_555 1_555
C39 C38 1.385 1_555 1_555
H32 C39 0.950 1_555 1_555
C40 C39 1.381 1_555 1_555
H33 C40 0.950 1_555 1_555
C41 C40 1.378 1_555 1_555
H34 C41 0.949 1_555 1_555
C42 C37 1.393 1_555 1_555
H35 C42 0.949 1_555 1_555
C43 P3 1.823 1_555 1_555
C44 C43 1.400 1_555 1_555
H36 C44 0.950 1_555 1_555
C45 C44 1.388 1_555 1_555
H37 C45 0.951 1_555 1_555
C46 C45 1.388 1_555 1_555
H38 C46 0.950 1_555 1_555
C47 C46 1.381 1_555 1_555
H39 C47 0.950 1_555 1_555
C48 C43 1.398 1_555 1_555
H40 C48 0.950 1_555 1_555
C49 P3 1.823 1_555 1_555
C50 C49 1.400 1_555 1_555
H41 C50 0.950 1_555 1_555
C51 C50 1.387 1_555 1_555
H42 C51 0.950 1_555 1_555
C52 C51 1.381 1_555 1_555
H43 C52 0.949 1_555 1_555
C53 C52 1.380 1_555 1_555
H44 C53 0.950 1_555 1_555
C54 C49 1.389 1_555 1_555
H45 C54 0.949 1_555 1_555
C55 H46 0.928 1_555 1_555
H47 C55 1.010 1_555 1_555
Cl2 C55 1.767 1_555 1_555
Cl3 C55 1.758 1_555 1_555
C56 H48 0.929 1_555 1_555
H49 C56 0.956 1_555 1_555
Cl4 C56 1.770 1_555 1_555
Cl5 C56 1.732 1_555 1_555
C5 C6 1.382 1_555 1_555
C11 C12 1.392 1_555 1_555
C17 C18 1.387 1_555 1_555
C23 C24 1.389 1_555 1_555
C29 C30 1.387 1_555 1_555
C35 C36 1.391 1_555 1_555
C41 C42 1.389 1_555 1_555
C47 C48 1.388 1_555 1_555
C53 C54 1.386 1_555 1_555
#END

data_CSD_CIF_EHAMOQ
_audit_creation_date 2011-04-26
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD EHAMOQ
_database_code_depnum_ccdc_archive 'CCDC 660831'
_chemical_formula_sum 'C62 H66 Cl2 N8 P4 Pd2 S2'
_chemical_formula_moiety
;
C54 H54 N4 P4 Pd2 S2 2+,2(Cl1 1-),4(C2 H3 N1)
;
_journal_coden_Cambridge 579
_journal_volume 29
_journal_year 2010
_journal_page_first 3397
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"Kuang-Hway Yih"
"Gene-Hsiang Lee"
_chemical_name_systematic
;
bis((μ₂-N,N-Dimethylthiocarbamoyl)-(μ₂-bis(diphenylphosphino)amine))-di-
palladium dichloride acetonitrile solvate
;
_cell_volume   3147.369
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.472
_exptl_crystal_description 'block'
_exptl_crystal_preparation 'dichloromethane/n-hexane'
_diffrn_ambient_temperature 150
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0495
_refine_ls_wR_factor_gt 0.0495
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 13.6065(1)
_cell_length_b 17.0851(2)
_cell_length_c 13.9854(2)
_cell_angle_alpha 90
_cell_angle_beta 104.5167(5)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
P 1.05
Pd 1.14
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pd1 Pd -0.09114(2) 0.464476(17) 0.47611(2)
Cl1 Cl 0.09533(12) 0.35564(9) 0.12944(11)
S1 S 0.02094(8) 0.38399(6) 0.60056(8)
P1 P -0.05416(8) 0.39601(6) 0.34547(8)
P2 P -0.14717(8) 0.52763(6) 0.60038(8)
N1 N -0.2151(3) 0.5791(2) 0.3323(2)
N2 N 0.0578(3) 0.4196(2) 0.3249(2)
H1 H 0.07040 0.40260 0.26980
C1 C -0.1277(3) 0.5582(2) 0.3887(3)
C2 C -0.3062(3) 0.5303(3) 0.3189(3)
H2 H -0.28950 0.48250 0.35840
H3 H -0.35890 0.55940 0.34040
H4 H -0.33090 0.51630 0.24900
C3 C -0.2298(3) 0.6522(3) 0.2762(4)
H5 H -0.16550 0.68100 0.28910
H6 H -0.25290 0.64060 0.20550
H7 H -0.28090 0.68420 0.29640
C4 C -0.1446(3) 0.4106(3) 0.2265(3)
C5 C -0.2344(3) 0.3680(3) 0.2025(3)
H8 H -0.24580 0.32770 0.24520
C6 C -0.3079(4) 0.3846(3) 0.1155(4)
H9 H -0.36960 0.35590 0.09960
C7 C -0.2913(4) 0.4425(3) 0.0528(4)
H10 H -0.34110 0.45330 -0.00670
C8 C -0.2026(4) 0.4845(3) 0.0766(4)
H11 H -0.19130 0.52440 0.03330
C9 C -0.1290(4) 0.4695(3) 0.1635(3)
H12 H -0.06820 0.49940 0.17970
C10 C -0.0548(3) 0.2908(2) 0.3652(3)
C11 C -0.1071(3) 0.2600(3) 0.4304(3)
H13 H -0.14600 0.29370 0.46070
C12 C -0.1031(4) 0.1803(3) 0.4515(3)
H14 H -0.13960 0.15960 0.49550
C13 C -0.0452(4) 0.1308(3) 0.4080(3)
H15 H -0.04070 0.07660 0.42360
C14 C 0.0058(3) 0.1609(3) 0.3419(4)
H16 H 0.04380 0.12700 0.31100
C15 C 0.0017(3) 0.2406(2) 0.3204(3)
H17 H 0.03720 0.26090 0.27530
C16 C -0.1903(3) 0.4526(2) 0.6729(3)
C17 C -0.1738(4) 0.4558(3) 0.7744(4)
H18 H -0.13910 0.49910 0.81020
C18 C -0.2080(4) 0.3958(3) 0.8237(4)
H19 H -0.19660 0.39800 0.89350
C19 C -0.2588(4) 0.3324(3) 0.7727(5)
H20 H -0.28130 0.29100 0.80730
C20 C -0.2764(4) 0.3297(3) 0.6716(4)
H21 H -0.31230 0.28680 0.63590
C21 C -0.2418(3) 0.3896(3) 0.6218(4)
H22 H -0.25360 0.38730 0.55200
C22 C -0.2569(3) 0.5916(2) 0.5609(3)
C23 C -0.3558(3) 0.5662(3) 0.5532(4)
H23 H -0.36710 0.51550 0.57650
C24 C -0.4378(4) 0.6135(3) 0.5122(4)
H24 H -0.50470 0.59530 0.50800
C25 C -0.4232(4) 0.6872(3) 0.4772(4)
H25 H -0.47990 0.71910 0.44760
C26 C -0.3253(4) 0.7142(3) 0.4857(3)
H26 H -0.31480 0.76530 0.46330
C27 C -0.2428(3) 0.6669(3) 0.5269(3)
H27 H -0.17590 0.68570 0.53200
N3 N 0.4534(5) 0.4681(3) 0.1775(6)
C28 C 0.4174(5) 0.4126(3) 0.1964(5)
C29 C 0.3677(5) 0.3419(4) 0.2155(4)
H28 H 0.29560 0.34420 0.18090
H29 H 0.37440 0.33690 0.28670
H30 H 0.39920 0.29660 0.19200
N4 N 0.1413(4) 0.1862(4) -0.1133(4)
C30 C 0.0963(4) 0.2433(3) -0.1188(4)
C31 C 0.0367(5) 0.3154(3) -0.1245(5)
H31 H 0.06730 0.34920 -0.06830
H32 H -0.03300 0.30240 -0.12270
H33 H 0.03590 0.34290 -0.18620
Pd1B Pd 0.09114(2) 0.535524(17) 0.52389(2)
S1B S -0.02094(8) 0.61601(6) 0.39944(8)
P1B P 0.05416(8) 0.60399(6) 0.65453(8)
P2B P 0.14717(8) 0.47237(6) 0.39962(8)
N1B N 0.2151(3) 0.4209(2) 0.6677(2)
N2B N -0.0578(3) 0.5804(2) 0.6751(2)
H1B H -0.07040 0.59740 0.73020
C1B C 0.1277(3) 0.4418(2) 0.6113(3)
C2B C 0.3062(3) 0.4697(3) 0.6811(3)
H2B H 0.28950 0.51750 0.64160
H3B H 0.35890 0.44060 0.65960
H4B H 0.33090 0.48370 0.75100
C3B C 0.2298(3) 0.3478(3) 0.7238(4)
H5B H 0.16550 0.31900 0.71090
H6B H 0.25290 0.35940 0.79450
H7B H 0.28090 0.31580 0.70360
C4B C 0.1446(3) 0.5894(3) 0.7735(3)
C5B C 0.2344(3) 0.6320(3) 0.7975(3)
H8B H 0.24580 0.67230 0.75480
C6B C 0.3079(4) 0.6154(3) 0.8845(4)
H9B H 0.36960 0.64410 0.90040
C7B C 0.2913(4) 0.5575(3) 0.9472(4)
H10B H 0.34110 0.54670 1.00670
C8B C 0.2026(4) 0.5155(3) 0.9234(4)
H11B H 0.19130 0.47560 0.96670
C9B C 0.1290(4) 0.5305(3) 0.8365(3)
H12B H 0.06820 0.50060 0.82030
C10B C 0.0548(3) 0.7092(2) 0.6348(3)
C11B C 0.1071(3) 0.7400(3) 0.5696(3)
H13B H 0.14600 0.70630 0.53930
C12B C 0.1031(4) 0.8197(3) 0.5485(3)
H14B H 0.13960 0.84040 0.50450
C13B C 0.0452(4) 0.8692(3) 0.5920(3)
H15B H 0.04070 0.92340 0.57640
C14B C -0.0058(3) 0.8391(3) 0.6581(4)
H16B H -0.04380 0.87300 0.68900
C15B C -0.0017(3) 0.7594(2) 0.6796(3)
H17B H -0.03720 0.73910 0.72470
C16B C 0.1903(3) 0.5474(2) 0.3271(3)
C17B C 0.1738(4) 0.5442(3) 0.2256(4)
H18B H 0.13910 0.50090 0.18980
C18B C 0.2080(4) 0.6042(3) 0.1763(4)
H19B H 0.19660 0.60200 0.10650
C19B C 0.2588(4) 0.6676(3) 0.2273(5)
H20B H 0.28130 0.70900 0.19270
C20B C 0.2764(4) 0.6703(3) 0.3284(4)
H21B H 0.31230 0.71320 0.36410
C21B C 0.2418(3) 0.6104(3) 0.3782(4)
H22B H 0.25360 0.61270 0.44800
C22B C 0.2569(3) 0.4084(2) 0.4391(3)
C23B C 0.3558(3) 0.4338(3) 0.4468(4)
H23B H 0.36710 0.48450 0.42350
C24B C 0.4378(4) 0.3865(3) 0.4878(4)
H24B H 0.50470 0.40470 0.49200
C25B C 0.4232(4) 0.3128(3) 0.5228(4)
H25B H 0.47990 0.28090 0.55240
C26B C 0.3253(4) 0.2858(3) 0.5143(3)
H26B H 0.31480 0.23470 0.53670
C27B C 0.2428(3) 0.3331(3) 0.4731(3)
H27B H 0.17590 0.31430 0.46800
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pd1 S1 2.432 1_555 1_555
S1 C1B 1.732 1_555 1_555
P1 Pd1 2.328 1_555 1_555
P2 Pd1 2.330 1_555 1_555
N1 C1 1.301 1_555 1_555
N2 P1 1.669 1_555 1_555
H1 N2 0.880 1_555 1_555
C1 Pd1 2.000 1_555 1_555
C2 N1 1.466 1_555 1_555
H2 C2 0.980 1_555 1_555
H3 C2 0.980 1_555 1_555
H4 C2 0.980 1_555 1_555
C3 N1 1.462 1_555 1_555
H5 C3 0.980 1_555 1_555
H6 C3 0.980 1_555 1_555
H7 C3 0.980 1_555 1_555
C4 P1 1.822 1_555 1_555
C5 C4 1.389 1_555 1_555
H8 C5 0.949 1_555 1_555
C6 C5 1.397 1_555 1_555
H9 C6 0.949 1_555 1_555
C7 C6 1.378 1_555 1_555
H10 C7 0.950 1_555 1_555
C8 C7 1.371 1_555 1_555
H11 C8 0.950 1_555 1_555
C9 C4 1.388 1_555 1_555
H12 C9 0.950 1_555 1_555
C10 P1 1.819 1_555 1_555
C11 C10 1.393 1_555 1_555
H13 C11 0.951 1_555 1_555
C12 C11 1.391 1_555 1_555
H14 C12 0.951 1_555 1_555
C13 C12 1.395 1_555 1_555
H15 C13 0.950 1_555 1_555
C14 C13 1.386 1_555 1_555
H16 C14 0.950 1_555 1_555
C15 C10 1.400 1_555 1_555
H17 C15 0.951 1_555 1_555
C16 P2 1.821 1_555 1_555
C17 C16 1.382 1_555 1_555
H18 C17 0.950 1_555 1_555
C18 C17 1.380 1_555 1_555
H19 C18 0.950 1_555 1_555
C19 C18 1.383 1_555 1_555
H20 C19 0.950 1_555 1_555
C20 C19 1.374 1_555 1_555
H21 C20 0.950 1_555 1_555
C21 C16 1.382 1_555 1_555
H22 C21 0.950 1_555 1_555
C22 P2 1.821 1_555 1_555
C23 C22 1.392 1_555 1_555
H23 C23 0.951 1_555 1_555
C24 C23 1.381 1_555 1_555
H24 C24 0.950 1_555 1_555
C25 C24 1.383 1_555 1_555
H25 C25 0.951 1_555 1_555
C26 C25 1.386 1_555 1_555
H26 C26 0.950 1_555 1_555
C27 C22 1.401 1_555 1_555
H27 C27 0.951 1_555 1_555
N3 C28 1.129 1_555 1_555
C28 C29 1.442 1_555 1_555
C29 H28 0.980 1_555 1_555
H29 C29 0.981 1_555 1_555
H30 C29 0.980 1_555 1_555
N4 C30 1.144 1_555 1_555
C30 C31 1.466 1_555 1_555
C31 H31 0.980 1_555 1_555
H32 C31 0.980 1_555 1_555
H33 C31 0.980 1_555 1_555
Pd1B S1B 2.432 1_555 1_555
S1B C1 1.732 1_555 1_555
P1B Pd1B 2.328 1_555 1_555
P2B N2 1.657 1_555 1_555
N1B C1B 1.301 1_555 1_555
N2B P2 1.657 1_555 1_555
H1B N2B 0.880 1_555 1_555
C1B Pd1B 2.000 1_555 1_555
C2B N1B 1.466 1_555 1_555
H2B C2B 0.980 1_555 1_555
H3B C2B 0.980 1_555 1_555
H4B C2B 0.980 1_555 1_555
C3B N1B 1.462 1_555 1_555
H5B C3B 0.980 1_555 1_555
H6B C3B 0.980 1_555 1_555
H7B C3B 0.980 1_555 1_555
C4B P1B 1.822 1_555 1_555
C5B C4B 1.389 1_555 1_555
H8B C5B 0.949 1_555 1_555
C6B C5B 1.397 1_555 1_555
H9B C6B 0.949 1_555 1_555
C7B C6B 1.378 1_555 1_555
H10B C7B 0.950 1_555 1_555
C8B C7B 1.371 1_555 1_555
H11B C8B 0.950 1_555 1_555
C9B C4B 1.388 1_555 1_555
H12B C9B 0.950 1_555 1_555
C10B P1B 1.819 1_555 1_555
C11B C10B 1.393 1_555 1_555
H13B C11B 0.951 1_555 1_555
C12B C11B 1.391 1_555 1_555
H14B C12B 0.951 1_555 1_555
C13B C12B 1.395 1_555 1_555
H15B C13B 0.950 1_555 1_555
C14B C13B 1.386 1_555 1_555
H16B C14B 0.950 1_555 1_555
C15B C10B 1.400 1_555 1_555
H17B C15B 0.951 1_555 1_555
C16B P2B 1.821 1_555 1_555
C17B C16B 1.382 1_555 1_555
H18B C17B 0.950 1_555 1_555
C18B C17B 1.380 1_555 1_555
H19B C18B 0.950 1_555 1_555
C19B C18B 1.383 1_555 1_555
H20B C19B 0.950 1_555 1_555
C20B C19B 1.374 1_555 1_555
H21B C20B 0.950 1_555 1_555
C21B C16B 1.382 1_555 1_555
H22B C21B 0.950 1_555 1_555
C22B P2B 1.821 1_555 1_555
C23B C22B 1.392 1_555 1_555
H23B C23B 0.951 1_555 1_555
C24B C23B 1.381 1_555 1_555
H24B C24B 0.950 1_555 1_555
C25B C24B 1.383 1_555 1_555
H25B C25B 0.951 1_555 1_555
C26B C25B 1.386 1_555 1_555
H26B C26B 0.950 1_555 1_555
C27B C22B 1.401 1_555 1_555
H27B C27B 0.951 1_555 1_555
C8 C9 1.391 1_555 1_555
C14 C15 1.393 1_555 1_555
C20 C21 1.385 1_555 1_555
C26 C27 1.386 1_555 1_555
Pd1B P2B 2.330 1_555 1_555
P1B N2B 1.669 1_555 1_555
C8B C9B 1.391 1_555 1_555
C14B C15B 1.393 1_555 1_555
C20B C21B 1.385 1_555 1_555
C26B C27B 1.386 1_555 1_555
#END

data_CSD_CIF_EMOQAA
_audit_creation_date 2016-05-25
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD EMOQAA
_database_code_depnum_ccdc_archive 'CCDC 1437357'
_chemical_formula_sum 'C15 H21 Cl2 F1 N2 O3'
_chemical_formula_moiety
;
C15 H21 Cl1 F1 N2 O3 1+,Cl1 1-
;
_journal_coden_Cambridge 1200
_journal_volume 24
_journal_year 2016
_journal_page_first 3207
_journal_name_full 'Bioorg.Med.Chem. '
loop_
_publ_author_name
"T.Yukawa"
"I.Fujimori"
"T.Kamei"
"Y.Nakada"
"N.Sakauchi"
"M.Yamada"
"Yusuke Ohba"
"H.Ueno"
"M.Takiguchi"
"M.Kuno"
"I.Kamo"
"H.Nakagawa"
"Y.Fujioka"
"T.Igari"
"Yuji Ishichi"
"T.Tsukamoto"
_chemical_name_systematic
;
7-(4-chloro-3-fluorophenyl)-6-(((methoxyacetyl)amino)methyl)-1,4-oxazepan-4-iu
m chloride
;
_chemical_name_common
;
N-(((6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl)methyl)-2-methoxyace
tamide hydrochloride
;
_cell_volume   1739.903
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.402
_exptl_special_details
;
NET inhibitory activity

;
_exptl_crystal_description 'needle'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0464
_refine_ls_wR_factor_gt 0.0464
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a 8.10307(15)
_cell_length_b 23.9821(4)
_cell_length_c 9.94990(18)
_cell_angle_alpha 90
_cell_angle_beta 115.8618(7)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
F 0.64
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl -0.44077(18) 0.40077(5) -0.08588(14)
F1 F -0.1252(3) 0.47502(11) 0.0619(3)
O1 O 0.4170(4) 0.36881(12) 0.4219(3)
O2 O -0.0659(4) 0.20363(13) 0.4432(3)
O3 O -0.0569(4) 0.09817(12) 0.5383(3)
N1 N 0.6011(5) 0.25793(15) 0.5387(4)
N2 N 0.1849(5) 0.22622(15) 0.6542(4)
C1 C 0.4648(6) 0.3290(2) 0.3373(5)
C2 C 0.6354(6) 0.29736(19) 0.4381(5)
C3 C 0.5048(6) 0.2812(2) 0.6241(5)
C4 C 0.3013(6) 0.2926(2) 0.5255(5)
C5 C 0.2704(6) 0.3520(2) 0.4564(5)
C6 C 0.1925(6) 0.28495(19) 0.6170(5)
C7 C 0.0649(6) 0.19036(18) 0.5636(5)
C8 C 0.1021(6) 0.13025(19) 0.6137(5)
C9 C -0.0255(7) 0.04058(19) 0.5745(6)
C10 C 0.0888(6) 0.36095(18) 0.3212(5)
C11 C 0.0607(6) 0.41341(18) 0.2513(5)
C12 C -0.1008(6) 0.42394(18) 0.1295(5)
C13 C -0.2408(6) 0.38505(19) 0.0693(5)
C14 C -0.2130(6) 0.33318(19) 0.1354(5)
C15 C -0.0497(6) 0.32135(19) 0.2607(5)
H1 H 0.71220 0.24380 0.60590
H2 H 0.53310 0.22860 0.48210
H3 H 0.48660 0.34850 0.25880
H4 H 0.36220 0.30250 0.28780
H5 H 0.26520 0.21420 0.74200
H6 H 0.68160 0.27630 0.37600
H7 H 0.73150 0.32430 0.49930
H8 H 0.56530 0.31640 0.67260
H9 H 0.51620 0.25460 0.70380
H10 H 0.25610 0.26480 0.44230
H11 H 0.27210 0.37810 0.53530
H12 H 0.25060 0.30700 0.71030
H13 H 0.06620 0.29920 0.55930
H14 H 0.20230 0.11540 0.59250
H15 H 0.14130 0.12800 0.72270
H16 H -0.13940 0.01970 0.51960
H17 H 0.01520 0.03560 0.68210
H18 H 0.06930 0.02670 0.54690
H19 H 0.15330 0.44120 0.28850
H20 H -0.30550 0.30540 0.09560
H21 H -0.03270 0.28550 0.30550
Cl2 Cl 0.75128(19) 0.49063(5) 0.67773(14)
F2 F 0.7243(3) 0.42904(11) 0.4135(3)
O4 O 0.3302(4) 0.51881(12) -0.0630(3)
O5 O 0.1559(4) 0.68982(12) 0.2386(3)
O6 O 0.0502(4) 0.79655(13) 0.1983(3)
N3 N 0.2708(5) 0.63042(16) -0.2116(4)
N4 N -0.0533(5) 0.66478(16) 0.0077(4)
C16 C 0.4730(6) 0.55274(19) -0.0660(5)
C17 C 0.4030(6) 0.5864(2) -0.2066(5)
C18 C 0.1165(6) 0.6118(2) -0.1788(5)
C19 C 0.1741(6) 0.59931(19) -0.0133(5)
C20 C 0.2486(6) 0.53985(19) 0.0288(5)
C21 C 0.0050(6) 0.60730(19) 0.0187(5)
C22 C 0.0307(6) 0.7019(2) 0.1158(5)
C23 C -0.0405(7) 0.7614(2) 0.0739(5)
C24 C -0.0112(7) 0.8527(2) 0.1618(6)
C25 C 0.3797(6) 0.53088(19) 0.1936(5)
C26 C 0.4934(6) 0.4837(2) 0.2322(5)
C27 C 0.6078(6) 0.4729(2) 0.3789(5)
C28 C 0.6110(6) 0.5063(2) 0.4928(5)
C29 C 0.5016(6) 0.5532(2) 0.4559(5)
C30 C 0.3871(6) 0.5661(2) 0.3068(5)
H22 H 0.22200 0.64630 -0.30510
H23 H 0.33470 0.65780 -0.14410
H24 H 0.57550 0.52880 -0.06000
H25 H 0.52000 0.57800 0.02150
H26 H -0.14820 0.67570 -0.07390
H27 H 0.50800 0.60420 -0.21550
H28 H 0.34220 0.56120 -0.29320
H29 H 0.06120 0.57780 -0.23780
H30 H 0.02110 0.64120 -0.21170
H31 H 0.27150 0.62640 0.04870
H32 H 0.13970 0.51570 0.00820
H33 H -0.09770 0.58460 -0.05310
H34 H 0.03480 0.59340 0.12040
H35 H -0.01760 0.77440 -0.01090
H36 H -0.17430 0.76230 0.04290
H37 H 0.05320 0.87650 0.24930
H38 H -0.14350 0.85450 0.13180
H39 H 0.01430 0.86560 0.07940
H40 H 0.49090 0.45920 0.15640
H41 H 0.50410 0.57710 0.53290
H42 H 0.31420 0.59890 0.28310
Cl3 Cl 0.33313(17) 0.17309(5) 0.32889(14)
Cl4 Cl 0.49941(18) 0.71594(5) 0.02423(14)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cl1 C13 1.723 1_555 1_555
F1 C12 1.370 1_555 1_555
O1 C1 1.433 1_555 1_555
O2 C7 1.246 1_555 1_555
O3 C8 1.404 1_555 1_555
N1 C2 1.489 1_555 1_555
N2 C6 1.464 1_555 1_555
C1 C2 1.511 1_555 1_555
C2 H6 0.989 1_555 1_555
C3 N1 1.490 1_555 1_555
C4 C3 1.531 1_555 1_555
C5 O1 1.431 1_555 1_555
C6 C4 1.530 1_555 1_555
C7 N2 1.316 1_555 1_555
C8 C7 1.512 1_555 1_555
C9 O3 1.422 1_555 1_555
C10 C5 1.515 1_555 1_555
C11 C10 1.407 1_555 1_555
C12 C11 1.364 1_555 1_555
C13 C12 1.387 1_555 1_555
C14 C13 1.379 1_555 1_555
C15 C10 1.391 1_555 1_555
H1 N1 0.920 1_555 1_555
H2 N1 0.919 1_555 1_555
H3 C1 0.990 1_555 1_555
H4 C1 0.990 1_555 1_555
H5 N2 0.880 1_555 1_555
H7 C2 0.990 1_555 1_555
H8 C3 0.990 1_555 1_555
H9 C3 0.990 1_555 1_555
H10 C4 1.000 1_555 1_555
H11 C5 0.999 1_555 1_555
H12 C6 0.991 1_555 1_555
H13 C6 0.991 1_555 1_555
H14 C8 0.990 1_555 1_555
H15 C8 0.990 1_555 1_555
H16 C9 0.980 1_555 1_555
H17 C9 0.980 1_555 1_555
H18 C9 0.980 1_555 1_555
H19 C11 0.950 1_555 1_555
H20 C14 0.951 1_555 1_555
H21 C15 0.950 1_555 1_555
Cl2 C28 1.730 1_555 1_555
F2 C27 1.354 1_555 1_555
O4 C16 1.426 1_555 1_555
O5 C22 1.235 1_555 1_555
O6 C23 1.410 1_555 1_555
N3 C17 1.489 1_555 1_555
N4 C21 1.446 1_555 1_555
C16 C17 1.496 1_555 1_555
C17 H27 0.990 1_555 1_555
C18 N3 1.492 1_555 1_555
C19 C18 1.533 1_555 1_555
C20 O4 1.433 1_555 1_555
C21 C19 1.548 1_555 1_555
C22 N4 1.332 1_555 1_555
C23 C22 1.527 1_555 1_555
C24 O6 1.427 1_555 1_555
C25 C20 1.531 1_555 1_555
C26 C25 1.403 1_555 1_555
C27 C26 1.370 1_555 1_555
C28 C27 1.379 1_555 1_555
C29 C28 1.379 1_555 1_555
C30 C25 1.388 1_555 1_555
H22 N3 0.920 1_555 1_555
H23 N3 0.920 1_555 1_555
H24 C16 0.990 1_555 1_555
H25 C16 0.990 1_555 1_555
H26 N4 0.880 1_555 1_555
H28 C17 0.990 1_555 1_555
H29 C18 0.990 1_555 1_555
H30 C18 0.991 1_555 1_555
H31 C19 1.000 1_555 1_555
H32 C20 0.999 1_555 1_555
H33 C21 0.990 1_555 1_555
H34 C21 0.990 1_555 1_555
H35 C23 0.990 1_555 1_555
H36 C23 0.990 1_555 1_555
H37 C24 0.980 1_555 1_555
H38 C24 0.980 1_555 1_555
H39 C24 0.979 1_555 1_555
H40 C26 0.949 1_555 1_555
H41 C29 0.950 1_555 1_555
H42 C30 0.950 1_555 1_555
C4 C5 1.554 1_555 1_555
C14 C15 1.395 1_555 1_555
C19 C20 1.534 1_555 1_555
C29 C30 1.399 1_555 1_555
#END

data_CSD_CIF_FAGDIA
_audit_creation_date 1987-07-17
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD FAGDIA
_chemical_formula_sum 'C14 H15 Cl3 N2 O2'
_chemical_formula_moiety
;
C14 H15 Cl2 N2 O2 1+,Cl1 1-
;
_journal_coden_Cambridge 16
_journal_volume 42
_journal_year 1986
_journal_page_first 6429
_journal_name_full 'Tetrahedron '
loop_
_publ_author_name
"H.Cho"
"Y.Hamamoto"
"K.Shima"
"Z.Taira"
_chemical_name_systematic
;
6-Chloro-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methyl-dihydropyrimidinium 
chloride
;
_chemical_melting_point 460.15
_cell_volume   1621.187
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.43
_exptl_special_details
;
Melting point range 460.15-464.15K
2 C-H bonds do not agree with our calculated values. These bonds have not 
been retained. Labelling in published bond table does not agree with that in 
supplementary atom table. Supplementary bond table must be used
;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.046
_refine_ls_wR_factor_gt 0.046
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/a'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,z
_cell_length_a 12.720(1)
_cell_length_b 17.914(2)
_cell_length_c 7.209(1)
_cell_angle_alpha 90
_cell_angle_beta 99.28(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.9157(2) 0.2374(1) 0.9820(3)
Cl2 Cl 1.0619(2) 0.4152(1) 1.2140(3)
Cl3 Cl 1.2041(2) 0.2355(2) 0.2133(3)
O1 O 0.9415(4) 0.1288(3) 0.4303(7)
O2 O 0.8593(5) 0.1290(4) 0.6801(9)
N1 N 1.1052(4) 0.3200(3) 0.5697(7)
N2 N 1.0580(5) 0.3187(3) 0.8615(7)
C1 C 1.0749(5) 0.2411(4) 0.5339(9)
C2 C 1.1720(5) 0.1902(4) 0.5585(9)
C3 C 1.1018(5) 0.3542(4) 0.729(1)
C4 C 0.9945(6) 0.2176(4) 0.6580(9)
C5 C 0.9945(5) 0.2558(4) 0.8141(9)
C6 C 0.9242(6) 0.1540(4) 0.595(1)
C7 C 1.2905(7) 0.1001(5) 0.738(1)
C8 C 1.2032(6) 0.1486(4) 0.718(1)
C9 C 1.3190(6) 0.1342(5) 0.430(1)
C10 C 1.3455(6) 0.0925(4) 0.589(1)
C11 C 1.1407(6) 0.4297(4) 0.760(1)
C12 C 1.2348(6) 0.1819(4) 0.416(1)
C13 C 0.8787(7) 0.0653(5) 0.351(1)
C14 C 0.930(1) 0.0373(6) 0.191(1)
H1 H 1.043(4) 0.240(3) 0.417(7)
H2 H 1.408(5) 0.047(4) 0.626(9)
H3 H 1.159(4) 0.157(3) 0.812(8)
H4 H 0.811(5) 0.078(4) 0.310(9)
H5 H 1.312(6) 0.067(4) 0.85(1)
H6 H 1.168(6) 0.454(4) 0.67(1)
H7 H 1.091(5) 0.465(4) 0.790(9)
H8 H 1.046(5) 0.346(4) 0.966(9)
H9 H 1.358(7) 0.127(5) 0.34(1)
H10 H 0.907(6) 0.074(4) 0.11(1)
H11 H 1.117(6) 0.355(4) 0.48(1)
H12 H 0.897(6) 0.012(4) 0.45(1)
H13 H 0.893(7) -0.002(5) 0.15(1)
H14 H 1.183(6) 0.437(5) 0.86(1)
H15 H 0.992(7) 0.051(5) 0.17(1)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cl1 C5 1.723 1_555 1_555
Cl3 C12 1.739 1_555 1_555
O1 C6 1.321 1_555 1_555
O2 C6 1.192 1_555 1_555
N1 C1 1.477 1_555 1_555
N2 C3 1.341 1_555 1_555
C1 C2 1.522 1_555 1_555
C2 C8 1.374 1_555 1_555
C3 N1 1.308 1_555 1_555
C4 C1 1.523 1_555 1_555
C5 N2 1.396 1_555 1_555
C6 C4 1.474 1_555 1_555
C7 C8 1.399 1_555 1_555
C8 H3 0.960 1_555 1_555
C9 C10 1.364 1_555 1_555
C10 C7 1.380 1_555 1_555
C11 C3 1.445 1_555 1_555
C12 C2 1.407 1_555 1_555
C13 O1 1.453 1_555 1_555
C14 C13 1.500 1_555 1_555
H1 C1 0.875 1_555 1_555
H2 C10 1.140 1_555 1_555
H4 C13 0.894 1_555 1_555
H5 C7 1.004 1_555 1_555
H6 C11 0.896 1_555 1_555
H7 C11 0.944 1_555 1_555
H8 N2 0.931 1_555 1_555
H9 C9 0.887 1_555 1_555
H10 C14 0.896 1_555 1_555
H11 N1 0.930 1_555 1_555
H12 C13 1.192 1_555 1_555
H13 C14 0.872 1_555 1_555
H14 C11 0.837 1_555 1_555
H15 C14 0.862 1_555 1_555
C4 C5 1.317 1_555 1_555
C9 C12 1.361 1_555 1_555
#END

data_CSD_CIF_FERJET
_audit_creation_date 2013-05-19
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD FERJET
_database_code_depnum_ccdc_archive 'CCDC 904605'
_chemical_formula_sum 'C32 H31 Cl2 Ir1 N2'
_chemical_formula_moiety
;
C32 H31 Cl1 Ir1 N2 1+,Cl1 1-
;
_journal_coden_Cambridge 1220
_journal_volume 19
_journal_year 2013
_journal_page_first 3676
_journal_name_full 'Chem.-Eur.J. '
loop_
_publ_author_name
"I.de Krom"
"L.E.E.Broeckx"
"M.Lutz"
"C.Muller"
_chemical_name_systematic
;
(η⁵-pentamethylcyclopentadienyl)-(4,6-diphenyl-2,2'-bipyridine)-chloro-irid
ium chloride
;
_cell_volume   2675.892
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.754
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0218
_refine_ls_wR_factor_gt 0.0218
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 8.99223(18)
_cell_length_b 15.4804(3)
_cell_length_c 19.2384(4)
_cell_angle_alpha 90
_cell_angle_beta 92.300(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
Ir 1.41
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ir1 Ir 0.400825(6) 0.191131(4) 0.302371(3)
Cl1 Cl 0.61458(4) 0.12796(3) 0.36255(2)
N1 N 0.37227(15) 0.28932(9) 0.37934(7)
N2 N 0.54795(16) 0.28748(9) 0.27448(7)
C1 C 0.29661(18) 0.2867(1) 0.43923(8)
C2 C 0.26332(18) 0.36231(10) 0.47532(8)
H1 H 0.21000 0.35820 0.51680
C3 C 0.30632(17) 0.44356(10) 0.45203(8)
C4 C 0.38740(18) 0.44525(10) 0.39138(8)
H2 H 0.41960 0.49880 0.37310
C5 C 0.42063(17) 0.36866(10) 0.35806(8)
C6 C 0.52129(17) 0.36727(10) 0.29965(8)
C7 C 0.59318(19) 0.43965(11) 0.27445(9)
H3 H 0.57240 0.49560 0.29200
C8 C 0.6962(2) 0.42860(12) 0.22308(9)
H4 H 0.74240 0.47730 0.20300
C9 C 0.7307(2) 0.34563(12) 0.20156(10)
H5 H 0.80510 0.33660 0.16860
C10 C 0.65513(19) 0.27625(11) 0.22875(9)
H6 H 0.67970 0.21940 0.21470
C11 C 0.25321(19) 0.20346(10) 0.47141(9)
C12 C 0.3576(2) 0.13874(11) 0.48671(9)
H7 H 0.45680 0.14490 0.47220
C13 C 0.3169(2) 0.06518(11) 0.52322(10)
H8 H 0.38900 0.02200 0.53440
C14 C 0.1710(2) 0.05485(12) 0.54326(10)
H9 H 0.14260 0.00390 0.56680
C15 C 0.0668(2) 0.11947(12) 0.5287(1)
H10 H -0.03280 0.11260 0.54240
C16 C 0.1080(2) 0.19398(11) 0.49413(9)
H11 H 0.03730 0.23880 0.48580
C17 C 0.27598(18) 0.52355(10) 0.49107(8)
C18 C 0.35412(18) 0.59979(10) 0.47855(9)
H12 H 0.42750 0.60040 0.44440
C19 C 0.3256(2) 0.67463(11) 0.5155(1)
H13 H 0.37870 0.72610 0.50610
C20 C 0.2196(2) 0.67482(11) 0.56631(10)
H14 H 0.20140 0.72580 0.59210
C21 C 0.1406(2) 0.59972(12) 0.57896(10)
H15 H 0.06660 0.59960 0.61290
C22 C 0.1694(2) 0.52463(11) 0.54214(9)
H16 H 0.11600 0.47330 0.55180
C23 C 0.23516(19) 0.20408(11) 0.21834(9)
C24 C 0.16456(18) 0.16854(12) 0.27762(9)
C25 C 0.23602(19) 0.08824(11) 0.29638(9)
C26 C 0.34876(19) 0.07309(11) 0.24572(9)
C27 C 0.34890(18) 0.14329(11) 0.19822(9)
C28 C 0.1890(2) 0.28336(13) 0.17893(11)
H17 H 0.15840 0.32800 0.21160
H18 H 0.10540 0.26950 0.14660
H19 H 0.27280 0.30470 0.15280
C29 C 0.0344(2) 0.20772(16) 0.31122(11)
H20 H -0.05670 0.19440 0.28360
H21 H 0.04740 0.27050 0.31400
H22 H 0.02680 0.18410 0.35820
C30 C 0.1918(3) 0.02579(13) 0.35080(11)
H23 H 0.12960 -0.01970 0.32930
H24 H 0.13560 0.05610 0.38590
H25 H 0.28120 -0.00010 0.37290
C31 C 0.4456(2) -0.00502(13) 0.24198(12)
H26 H 0.53910 0.01050 0.22070
H27 H 0.39430 -0.04950 0.21380
H28 H 0.46690 -0.02730 0.28900
C32 C 0.4444(2) 0.15213(16) 0.13662(10)
H29 H 0.39910 0.12030 0.09720
H30 H 0.54350 0.12860 0.14810
H31 H 0.45300 0.21330 0.12430
Cl2 Cl 0.87454(5) 0.13837(3) 0.14674(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ir1 Cl1 2.411 1_555 1_555
N1 Ir1 2.145 1_555 1_555
N2 Ir1 2.078 1_555 1_555
C1 N1 1.362 1_555 1_555
C2 C1 1.399 1_555 1_555
H1 C2 0.949 1_555 1_555
C3 C2 1.395 1_555 1_555
C4 C3 1.401 1_555 1_555
H2 C4 0.950 1_555 1_555
C5 N1 1.371 1_555 1_555
C6 N2 1.352 1_555 1_555
C7 C6 1.391 1_555 1_555
H3 C7 0.951 1_555 1_555
C8 C7 1.392 1_555 1_555
H4 C8 0.950 1_555 1_555
C9 C8 1.388 1_555 1_555
H5 C9 0.950 1_555 1_555
C10 N2 1.342 1_555 1_555
H6 C10 0.949 1_555 1_555
C11 C1 1.488 1_555 1_555
C12 C11 1.396 1_555 1_555
H7 C12 0.950 1_555 1_555
C13 C12 1.395 1_555 1_555
H8 C13 0.950 1_555 1_555
C14 C13 1.391 1_555 1_555
H9 C14 0.950 1_555 1_555
C15 C14 1.391 1_555 1_555
H10 C15 0.950 1_555 1_555
C16 C11 1.401 1_555 1_555
H11 C16 0.950 1_555 1_555
C17 C3 1.479 1_555 1_555
C18 C17 1.399 1_555 1_555
H12 C18 0.950 1_555 1_555
C19 C18 1.389 1_555 1_555
H13 C19 0.950 1_555 1_555
C20 C19 1.392 1_555 1_555
H14 C20 0.950 1_555 1_555
C21 C20 1.389 1_555 1_555
H15 C21 0.951 1_555 1_555
C22 C17 1.400 1_555 1_555
H16 C22 0.951 1_555 1_555
C23 Ir1 2.163 1_555 1_555
C24 Ir1 2.187 1_555 1_555
C25 Ir1 2.175 1_555 1_555
C26 Ir1 2.169 1_555 1_555
C27 Ir1 2.169 1_555 1_555
C28 C23 1.493 1_555 1_555
H17 C28 0.981 1_555 1_555
H18 C28 0.980 1_555 1_555
H19 C28 0.980 1_555 1_555
C29 C24 1.489 1_555 1_555
H20 C29 0.980 1_555 1_555
H21 C29 0.980 1_555 1_555
H22 C29 0.980 1_555 1_555
C30 C25 1.491 1_555 1_555
H23 C30 0.980 1_555 1_555
H24 C30 0.979 1_555 1_555
H25 C30 0.980 1_555 1_555
C31 C26 1.494 1_555 1_555
H26 C31 0.980 1_555 1_555
H27 C31 0.980 1_555 1_555
H28 C31 0.980 1_555 1_555
C32 C27 1.497 1_555 1_555
H29 C32 0.979 1_555 1_555
H30 C32 0.980 1_555 1_555
H31 C32 0.980 1_555 1_555
C4 C5 1.386 1_555 1_555
C5 C6 1.471 1_555 1_555
C9 C10 1.385 1_555 1_555
C15 C16 1.389 1_555 1_555
C21 C22 1.391 1_555 1_555
C23 C24 1.437 1_555 1_555
C23 C27 1.454 1_555 1_555
C24 C25 1.439 1_555 1_555
C25 C26 1.453 1_555 1_555
C26 C27 1.420 1_555 1_555
#END

data_CSD_CIF_FESBAG
_audit_creation_date 1988-01-14
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD FESBAG
_database_code_depnum_ccdc_archive 'CCDC 1154944'
_chemical_formula_sum 'C30 H34 Cl2 N2 P2 Pt1'
_chemical_formula_moiety
;
C30 H34 Cl1 N2 P2 Pt1 1+,Cl1 1-
;
_journal_coden_Cambridge 182
_journal_year 1987
_journal_page_first 643
_journal_name_full 'Chem.Commun. '
loop_
_publ_author_name
"A.M.Herring"
"D.P.Markham"
"B.L.Shaw"
"M.Thornton-Pett"
_chemical_name_systematic
;
Chloro-(N-(2-((2-(diphenylphosphino)ethyl)-diphenylphosphonio)ethyl)-N',N'-dim
ethylhydrazino-C,N',P)-platinum(ii) chloride
;
_cell_volume   6078.030
_exptl_crystal_colour 'white'
_exptl_special_details
;
Published fw = 730.55; we calculate 750.55

;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.04
_refine_ls_wR_factor_gt 0.04
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 -x,y,1/2-z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 x,-y,-1/2+z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 31.711(8)
_cell_length_b 10.908(2)
_cell_length_c 25.588(5)
_cell_angle_alpha 90
_cell_angle_beta 136.63(1)
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
P 1.05
Pt 1.50
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pt1 Pt 0.08992(10) 0.02618(30) -0.03004(1)
Cl1 Cl 0.0899(1) -0.1504(2) 0.0235(1)
P1 P 0.1918(1) 0.0392(2) 0.0634(1)
P2 P 0.1185(1) 0.3007(2) -0.0322(1)
C1 C 0.2318(2) -0.1019(4) 0.0863(3)
C2 C 0.2038(2) -0.1909(4) 0.0300(3)
C3 C 0.2342(2) -0.3007(4) 0.0469(3)
C4 C 0.2926(2) -0.3216(4) 0.1200(3)
C5 C 0.3206(2) -0.2326(4) 0.1764(3)
C6 C 0.2902(2) -0.1228(4) 0.1595(3)
C7 C 0.2244(2) 0.0949(5) 0.1534(2)
C8 C 0.1955(2) 0.0633(5) 0.1741(2)
C9 C 0.2188(2) 0.1057(5) 0.2426(2)
C10 C 0.2710(2) 0.1797(5) 0.2903(2)
C11 C 0.2999(2) 0.2114(5) 0.2696(2)
C12 C 0.2766(2) 0.1690(5) 0.2012(2)
C13 C 0.2201(3) 0.1422(7) 0.0387(4)
C14 C 0.1996(3) 0.2762(7) 0.0253(5)
C15 C 0.1069(3) 0.3335(6) 0.0248(3)
C16 C 0.0488(3) 0.3138(6) -0.0062(3)
C17 C 0.0376(3) 0.3418(6) 0.0362(3)
C18 C 0.0846(3) 0.3896(6) 0.1094(3)
C19 C 0.1427(3) 0.4094(6) 0.1404(3)
C20 C 0.1538(3) 0.3813(6) 0.0981(3)
C21 C 0.0980(3) 0.4355(4) -0.0861(3)
C22 C 0.0981(3) 0.4297(4) -0.1405(3)
C23 C 0.0853(3) 0.5343(4) -0.1814(3)
C24 C 0.0723(3) 0.6449(4) -0.1680(3)
C25 C 0.0722(3) 0.6508(4) -0.1136(3)
C26 C 0.0850(3) 0.5461(4) -0.0727(3)
C27 C 0.0803(3) 0.1689(7) -0.0903(4)
C28 C 0.0120(3) 0.1814(8) -0.1664(4)
N1 N -0.0085(3) 0.0248(6) -0.1228(4)
C29 C -0.0395(5) 0.0110(12) -0.1006(7)
C30 C -0.0296(5) -0.0727(10) -0.1781(5)
N2 N -0.0262(3) 0.1477(6) -0.1581(3)
H1 H 0.1586(2) -0.1747(4) -0.0266(3)
H2 H 0.2125(2) -0.3696(4) 0.0033(3)
H3 H 0.3161(2) -0.4066(4) 0.1331(3)
H4 H 0.3658(2) -0.2488(4) 0.2330(3)
H5 H 0.3119(2) -0.0539(4) 0.2031(3)
H6 H 0.1550(2) 0.0060(5) 0.1371(2)
H7 H 0.1964(2) 0.0812(5) 0.2586(2)
H8 H 0.2890(2) 0.2125(5) 0.3433(2)
H9 H 0.3403(2) 0.2687(5) 0.3066(2)
H10 H 0.2990(2) 0.1935(5) 0.1852(2)
H11 H 0.2046(3) 0.1084(7) -0.0127(4)
H12 H 0.2697(3) 0.1400(7) 0.0846(4)
H13 H 0.2266(3) 0.3184(7) 0.0801(5)
H14 H 0.2089(3) 0.3210(7) -0.0031(5)
H15 H 0.0124(3) 0.2767(6) -0.0629(3)
H16 H -0.0073(3) 0.3266(6) 0.0122(3)
H17 H 0.0760(3) 0.4114(6) 0.1422(3)
H18 H 0.1791(3) 0.4463(6) 0.1971(3)
H19 H 0.1988(3) 0.3965(6) 0.1221(3)
H20 H 0.1081(3) 0.3441(4) -0.1509(3)
H21 H 0.0854(3) 0.5298(4) -0.2235(3)
H22 H 0.0624(3) 0.7259(4) -0.1996(3)
H23 H 0.0622(3) 0.7364(4) -0.1032(3)
H24 H 0.0850(3) 0.5507(4) -0.0306(3)
H25 H 0.1031(3) 0.1509(7) -0.1065(4)
H26 H 0.0017(3) 0.1232(8) -0.2086(4)
H27 H 0.0028(3) 0.2757(8) -0.1847(4)
H28 H -0.0277(5) -0.0757(12) -0.0723(7)
H29 H -0.0887(5) 0.0168(12) -0.1496(7)
H30 H -0.0239(5) 0.0849(12) -0.0618(7)
H31 H -0.0116(5) -0.0553(10) -0.2005(5)
H32 H -0.0782(5) -0.0529(10) -0.2213(5)
H33 H -0.0223(5) -0.1678(10) -0.1615(5)
H34 H -0.06780 0.14840 -0.20460
Cl2 Cl 0.3501(1) 0.3552(2) 0.1584(1)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt1 Cl1 2.364 1_555 1_555
P1 Pt1 2.224 1_555 1_555
P2 C14 1.830 1_555 1_555
C1 P1 1.800 1_555 1_555
C2 C1 1.395 1_555 1_555
C3 C2 1.395 1_555 1_555
C4 C3 1.394 1_555 1_555
C5 C4 1.397 1_555 1_555
C6 C1 1.395 1_555 1_555
C7 P1 1.811 1_555 1_555
C8 C7 1.395 1_555 1_555
C9 C8 1.396 1_555 1_555
C10 C9 1.394 1_555 1_555
C11 C10 1.395 1_555 1_555
C12 C7 1.395 1_555 1_555
C13 P1 1.814 1_555 1_555
C14 C13 1.534 1_555 1_555
C15 P2 1.781 1_555 1_555
C16 C15 1.395 1_555 1_555
C17 C16 1.399 1_555 1_555
C18 C17 1.394 1_555 1_555
C19 C18 1.395 1_555 1_555
C20 C15 1.395 1_555 1_555
C21 P2 1.784 1_555 1_555
C22 C21 1.396 1_555 1_555
C23 C22 1.394 1_555 1_555
C24 C23 1.396 1_555 1_555
C25 C24 1.396 1_555 1_555
C26 C21 1.396 1_555 1_555
C27 Pt1 2.052 1_555 1_555
C28 C27 1.539 1_555 1_555
N1 Pt1 2.146 1_555 1_555
C29 N1 1.457 1_555 1_555
C30 N1 1.485 1_555 1_555
N2 C28 1.422 1_555 1_555
H1 C2 1.079 1_555 1_555
H2 C3 1.080 1_555 1_555
H3 C4 1.079 1_555 1_555
H4 C5 1.079 1_555 1_555
H5 C6 1.080 1_555 1_555
H6 C8 1.081 1_555 1_555
H7 C9 1.080 1_555 1_555
H8 C10 1.081 1_555 1_555
H9 C11 1.079 1_555 1_555
H10 C12 1.080 1_555 1_555
H11 C13 1.080 1_555 1_555
H12 C13 1.081 1_555 1_555
H13 C14 1.080 1_555 1_555
H14 C14 1.080 1_555 1_555
H15 C16 1.080 1_555 1_555
H16 C17 1.077 1_555 1_555
H17 C18 1.081 1_555 1_555
H18 C19 1.079 1_555 1_555
H19 C20 1.080 1_555 1_555
H20 C22 1.080 1_555 1_555
H21 C23 1.081 1_555 1_555
H22 C24 1.079 1_555 1_555
H23 C25 1.080 1_555 1_555
H24 C26 1.078 1_555 1_555
H25 C27 1.081 1_555 1_555
H26 C28 1.078 1_555 1_555
H27 C28 1.079 1_555 1_555
H28 C29 1.079 1_555 1_555
H29 C29 1.080 1_555 1_555
H30 C29 1.080 1_555 1_555
H31 C30 1.080 1_555 1_555
H32 C30 1.080 1_555 1_555
H33 C30 1.080 1_555 1_555
H34 N2 0.935 1_555 1_555
P2 C27 1.768 1_555 1_555
C5 C6 1.395 1_555 1_555
C11 C12 1.394 1_555 1_555
C19 C20 1.394 1_555 1_555
C25 C26 1.395 1_555 1_555
N1 N2 1.480 1_555 1_555
#END

data_CSD_CIF_FIMKAO
_audit_creation_date 2005-06-07
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD FIMKAO
_database_code_depnum_ccdc_archive 'CCDC 265026'
_chemical_formula_sum 'C58 H84 Cl1 N5 O12'
_chemical_formula_moiety
;
C38 H50 N2 O10,C20 H34 N3 O2 1+,Cl1 1-
;
_journal_coden_Cambridge 4
_journal_volume 127
_journal_year 2005
_journal_page_first 2292
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"M.R.Sambrook"
"P.D.Beer"
"J.A.Wisner"
"R.L.Paul"
"A.R.Cowley"
"F.Szemes"
"M.G.B.Drew"
_chemical_name_systematic
;
(2)-(7⁵-t-Butyl-6,8-dioxo-7(1,3),1,13(1,4)-tribenzena-2,12,14,17,20,23,26,29
-octaoxa-5,9-diazanonacosaphane 
3,5-bis(n-hexylaminocarbonyl)-1-methylpyridinium) pseudorotaxane chloride
;
_cell_volume   5795.026
_exptl_crystal_colour 'pale yellow'
_exptl_crystal_density_diffrn 1.236
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 150
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0425
_refine_ls_wR_factor_gt 0.0425
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 16.0174(1)
_cell_length_b 10.3218(1)
_cell_length_c 35.6876(3)
_cell_angle_alpha 90
_cell_angle_beta 100.8331(4)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.7343(1) 0.53426(18) 0.63524(5)
O2 O 0.5142(1) 0.67311(16) 0.52916(4)
O3 O 0.2553(1) 0.86193(16) 0.41810(5)
O4 O 0.09800(11) 0.93985(17) 0.37244(5)
O5 O 0.01745(17) 0.7232(2) 0.32841(7)
O6 O -0.01417(11) 0.43955(17) 0.33991(5)
O7 O 0.02865(11) 0.26111(17) 0.40942(5)
O8 O 0.03898(11) 0.30152(17) 0.49290(5)
O9 O 0.21714(11) 0.39145(17) 0.63933(5)
O10 O 0.41709(11) 0.4488(2) 0.74785(5)
N1 N 0.60074(13) 0.5932(2) 0.60927(5)
N2 N 0.36995(12) 0.4966(2) 0.68580(6)
C1 C 0.65292(15) 0.3256(2) 0.72305(6)
C2 C 0.67773(14) 0.3820(2) 0.69160(6)
C3 C 0.62448(14) 0.4676(2) 0.66787(6)
C4 C 0.54432(14) 0.4950(2) 0.67537(6)
C5 C 0.51761(14) 0.4370(2) 0.70622(6)
C6 C 0.57204(15) 0.3553(2) 0.72985(6)
C7 C 0.65773(14) 0.5329(2) 0.63612(6)
C8 C 0.62990(15) 0.6755(3) 0.58139(7)
C9 C 0.55817(16) 0.7542(2) 0.55878(7)
C10 C 0.44832(14) 0.7283(2) 0.50372(6)
C11 C 0.41444(15) 0.8500(2) 0.50785(7)
C12 C 0.34893(14) 0.8982(2) 0.47975(7)
C13 C 0.31892(14) 0.8248(2) 0.44767(6)
C14 C 0.35270(15) 0.7017(2) 0.44397(6)
C15 C 0.41702(15) 0.6540(2) 0.47167(7)
C16 C 0.22074(16) 0.9889(2) 0.41953(8)
C17 C 0.17149(17) 1.0193(3) 0.38061(8)
C18 C 0.06133(19) 0.9415(3) 0.33282(8)
C19 C -0.0134(2) 0.8533(3) 0.3253(1)
C20 C -0.03214(19) 0.6382(3) 0.30439(8)
C21 C 0.00903(19) 0.5068(3) 0.30884(7)
C22 C 0.01851(19) 0.3116(3) 0.34270(8)
C23 C -0.01684(17) 0.2364(3) 0.37209(7)
C24 C -0.00355(16) 0.1795(3) 0.43580(7)
C25 C 0.05140(16) 0.1816(2) 0.47458(7)
C26 C 0.08236(15) 0.3171(2) 0.52979(7)
C27 C 0.13624(16) 0.2254(2) 0.54985(7)
C28 C 0.17994(16) 0.2547(2) 0.58628(7)
C29 C 0.17045(15) 0.3730(2) 0.60326(7)
C30 C 0.11499(15) 0.4636(2) 0.58333(7)
C31 C 0.07128(15) 0.4357(2) 0.54685(7)
C32 C 0.22187(15) 0.5208(3) 0.65349(7)
C33 C 0.28380(15) 0.5244(3) 0.69098(7)
C34 C 0.43079(15) 0.4621(3) 0.71532(7)
C35 C 0.71017(16) 0.2343(2) 0.75052(7)
C36 C 0.79448(19) 0.2080(3) 0.73855(9)
C37 C 0.72654(18) 0.2941(3) 0.79049(8)
C38 C 0.66351(19) 0.1043(3) 0.75227(8)
O11 O 0.26126(11) 0.24701(16) 0.48019(5)
O12 O 0.15384(11) 0.90288(17) 0.51476(5)
N3 N 0.14892(12) 0.5944(2) 0.44270(5)
N4 N 0.33420(13) 0.3372(2) 0.53418(6)
N5 N 0.24089(14) 0.8015(2) 0.56330(6)
C39 C 0.18827(14) 0.4814(2) 0.45431(7)
C40 C 0.23349(14) 0.4687(2) 0.49111(6)
C41 C 0.23643(14) 0.5730(2) 0.51595(6)
C42 C 0.19532(13) 0.6880(2) 0.50359(6)
C43 C 0.15126(14) 0.6950(2) 0.46651(7)
C44 C 0.10588(16) 0.6089(3) 0.40216(7)
C45 C 0.27749(15) 0.3413(2) 0.50159(6)
C46 C 0.37780(15) 0.2159(2) 0.54650(7)
C47 C 0.43265(16) 0.2282(2) 0.58581(7)
C48 C 0.48285(15) 0.1045(2) 0.59683(7)
C49 C 0.54759(17) 0.1165(3) 0.63369(7)
C50 C 0.59440(17) -0.0096(3) 0.64581(8)
C51 C 0.5412(2) -0.1092(3) 0.66182(9)
C52 C 0.19546(14) 0.8077(2) 0.52785(7)
C53 C 0.24679(16) 0.9131(2) 0.58881(7)
C54 C 0.27313(17) 0.8743(3) 0.63049(7)
C55 C 0.28616(18) 0.9910(3) 0.65665(7)
C56 C 0.3075(2) 0.9549(3) 0.69897(8)
C57 C 0.3286(2) 1.0722(4) 0.72496(8)
C58 C 0.2625(3) 1.1733(4) 0.7220(1)
Cl1 Cl 0.38826(4) 0.58536(6) 0.596664(16)
H1 H 0.5458(19) 0.584(3) 0.6083(7)
H2 H 0.3821(18) 0.500(3) 0.6625(8)
H3 H 0.3471(17) 0.407(3) 0.5481(8)
H4 H 0.2746(15) 0.743(2) 0.5705(7)
H5 H 0.73490 0.36100 0.68580
H6 H 0.50590 0.55640 0.65860
H7 H 0.55300 0.31640 0.75250
H8 H 0.67430 0.73590 0.59500
H9 H 0.65510 0.61990 0.56340
H10 H 0.51860 0.78290 0.57570
H11 H 0.58150 0.83180 0.54750
H12 H 0.43680 0.90340 0.53090
H13 H 0.32390 0.98540 0.48290
H14 H 0.33000 0.64780 0.42100
H15 H 0.44110 0.56600 0.46870
H16 H 0.26770 1.05320 0.42680
H17 H 0.18230 0.99150 0.43860
H18 H 0.15390 1.11240 0.37960
H19 H 0.20800 1.00310 0.36120
H20 H 0.04270 1.03160 0.32510
H21 H 0.10450 0.91210 0.31780
H22 H -0.05060 0.86890 0.34440
H23 H -0.04670 0.86890 0.29900
H24 H -0.08990 0.63330 0.31110
H25 H -0.03730 0.66820 0.27740
H26 H 0.07220 0.51740 0.31350
H27 H -0.00980 0.45580 0.28490
H28 H 0.08190 0.31490 0.35020
H29 H 0.00230 0.26760 0.31740
H30 H -0.07760 0.26150 0.37070
H31 H -0.01330 0.14180 0.36650
H32 H -0.06180 0.20990 0.43790
H33 H -0.00670 0.08860 0.42590
H34 H 0.03570 0.10780 0.49000
H35 H 0.11240 0.17320 0.47220
H36 H 0.14360 0.13900 0.53820
H37 H 0.21920 0.18870 0.60060
H38 H 0.10660 0.54900 0.59530
H39 H 0.03150 0.50130 0.53270
H40 H 0.16450 0.54930 0.65740
H41 H 0.24190 0.57980 0.63480
H42 H 0.28250 0.61260 0.70250
H43 H 0.26650 0.45830 0.70850
H44 H 0.82920 0.14820 0.75740
H45 H 0.82580 0.29140 0.73770
H46 H 0.78410 0.16700 0.71270
H47 H 0.76390 0.23520 0.80860
H48 H 0.75520 0.37990 0.78980
H49 H 0.67120 0.30640 0.79920
H50 H 0.70040 0.04420 0.77010
H51 H 0.60920 0.11970 0.76160
H52 H 0.65060 0.06490 0.72620
H53 H 0.18460 0.40680 0.43620
H54 H 0.26820 0.56520 0.54280
H55 H 0.12060 0.77670 0.45730
H56 H 0.08010 0.69720 0.39820
H57 H 0.06030 0.54190 0.39590
H58 H 0.14840 0.59730 0.38520
H59 H 0.33440 0.14670 0.54710
H60 H 0.41460 0.19150 0.52790
H61 H 0.39540 0.24540 0.60480
H62 H 0.47310 0.30190 0.58580
H63 H 0.44210 0.03380 0.59990
H64 H 0.51360 0.08140 0.57580
H65 H 0.51730 0.14440 0.65440
H66 H 0.59030 0.18370 0.63010
H67 H 0.64530 0.01080 0.66580
H68 H 0.61320 -0.04800 0.62300
H69 H 0.57590 -0.18900 0.66910
H70 H 0.52240 -0.07280 0.68480
H71 H 0.49030 -0.13160 0.64210
H72 H 0.19000 0.95650 0.58520
H73 H 0.28980 0.97490 0.58220
H74 H 0.22770 0.81830 0.63770
H75 H 0.32750 0.82440 0.63370
H76 H 0.23280 1.04370 0.65210
H77 H 0.33390 1.04400 0.65030
H78 H 0.25750 0.90940 0.70590
H79 H 0.35760 0.89540 0.70310
H80 H 0.34040 1.04030 0.75190
H81 H 0.38100 1.11330 0.71890
H82 H 0.28310 1.24510 0.74020
H83 H 0.20950 1.13520 0.72840
H84 H 0.25010 1.20820 0.69540
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C7 1.233 1_555 1_555
O2 C9 1.426 1_555 1_555
O3 C13 1.376 1_555 1_555
O4 C17 1.419 1_555 1_555
O5 C19 1.428 1_555 1_555
O6 C21 1.416 1_555 1_555
O7 C23 1.416 1_555 1_555
O8 C25 1.431 1_555 1_555
O9 C29 1.375 1_555 1_555
O10 C34 1.229 1_555 1_555
N1 C7 1.345 1_555 1_555
N2 C33 1.455 1_555 1_555
C1 C2 1.387 1_555 1_555
C2 C3 1.398 1_555 1_555
C3 C4 1.389 1_555 1_555
C4 C5 1.389 1_555 1_555
C5 C6 1.381 1_555 1_555
C6 C1 1.396 1_555 1_555
C7 C3 1.500 1_555 1_555
C8 N1 1.451 1_555 1_555
C9 C8 1.511 1_555 1_555
C10 O2 1.379 1_555 1_555
C11 C10 1.387 1_555 1_555
C12 C11 1.400 1_555 1_555
C13 C12 1.382 1_555 1_555
C14 C13 1.397 1_555 1_555
C15 C10 1.390 1_555 1_555
C16 O3 1.427 1_555 1_555
C17 C16 1.496 1_555 1_555
C18 O4 1.426 1_555 1_555
C19 C18 1.488 1_555 1_555
C20 O5 1.371 1_555 1_555
C21 C20 1.503 1_555 1_555
C22 O6 1.417 1_555 1_555
C23 C22 1.499 1_555 1_555
C24 O7 1.430 1_555 1_555
C25 C24 1.494 1_555 1_555
C26 O8 1.378 1_555 1_555
C27 C26 1.386 1_555 1_555
C28 C27 1.389 1_555 1_555
C29 C28 1.384 1_555 1_555
C30 C29 1.390 1_555 1_555
C31 C26 1.393 1_555 1_555
C32 O9 1.425 1_555 1_555
C33 C32 1.509 1_555 1_555
C34 N2 1.342 1_555 1_555
C35 C1 1.534 1_555 1_555
C36 C35 1.515 1_555 1_555
C37 C35 1.531 1_555 1_555
C38 C35 1.543 1_555 1_555
O11 C45 1.234 1_555 1_555
O12 C52 1.229 1_555 1_555
N3 C39 1.353 1_555 1_555
N4 C45 1.335 1_555 1_555
N5 C52 1.337 1_555 1_555
C39 C40 1.382 1_555 1_555
C40 C41 1.390 1_555 1_555
C41 C42 1.389 1_555 1_555
C42 C43 1.380 1_555 1_555
C43 N3 1.338 1_555 1_555
C44 N3 1.489 1_555 1_555
C45 C40 1.506 1_555 1_555
C46 N4 1.461 1_555 1_555
C47 C46 1.514 1_555 1_555
C48 C47 1.521 1_555 1_555
C49 C48 1.519 1_555 1_555
C50 C49 1.524 1_555 1_555
C51 C50 1.514 1_555 1_555
C52 C42 1.508 1_555 1_555
C53 N5 1.460 1_555 1_555
C54 C53 1.522 1_555 1_555
C55 C54 1.514 1_555 1_555
C56 C55 1.531 1_555 1_555
C57 C56 1.524 1_555 1_555
C58 C57 1.476 1_555 1_555
H1 N1 0.879 1_555 1_555
H2 N2 0.890 1_555 1_555
H3 N4 0.877 1_555 1_555
H4 N5 0.819 1_555 1_555
H5 C2 1.000 1_555 1_555
H6 C4 1.000 1_555 1_555
H7 C6 1.000 1_555 1_555
H8 C8 1.000 1_555 1_555
H9 C8 1.001 1_555 1_555
H10 C9 0.999 1_555 1_555
H11 C9 1.000 1_555 1_555
H12 C11 0.999 1_555 1_555
H13 C12 1.000 1_555 1_555
H14 C14 1.001 1_555 1_555
H15 C15 1.000 1_555 1_555
H16 C16 1.000 1_555 1_555
H17 C16 1.000 1_555 1_555
H18 C17 1.000 1_555 1_555
H19 C17 1.001 1_555 1_555
H20 C18 0.999 1_555 1_555
H21 C18 0.998 1_555 1_555
H22 C19 0.999 1_555 1_555
H23 C19 1.002 1_555 1_555
H24 C20 1.000 1_555 1_555
H25 C20 1.000 1_555 1_555
H26 C21 1.000 1_555 1_555
H27 C21 1.001 1_555 1_555
H28 C22 1.001 1_555 1_555
H29 C22 1.000 1_555 1_555
H30 C23 0.999 1_555 1_555
H31 C23 1.000 1_555 1_555
H32 C24 1.000 1_555 1_555
H33 C24 1.000 1_555 1_555
H34 C25 0.999 1_555 1_555
H35 C25 1.000 1_555 1_555
H36 C27 1.000 1_555 1_555
H37 C28 1.000 1_555 1_555
H38 C30 1.000 1_555 1_555
H39 C31 0.999 1_555 1_555
H40 C32 0.999 1_555 1_555
H41 C32 1.000 1_555 1_555
H42 C33 1.001 1_555 1_555
H43 C33 0.999 1_555 1_555
H44 C36 1.001 1_555 1_555
H45 C36 1.000 1_555 1_555
H46 C36 1.000 1_555 1_555
H47 C37 1.000 1_555 1_555
H48 C37 1.000 1_555 1_555
H49 C37 1.001 1_555 1_555
H50 C38 0.999 1_555 1_555
H51 C38 1.001 1_555 1_555
H52 C38 1.001 1_555 1_555
H53 C39 1.000 1_555 1_555
H54 C41 1.000 1_555 1_555
H55 C43 1.000 1_555 1_555
H56 C44 1.000 1_555 1_555
H57 C44 1.000 1_555 1_555
H58 C44 1.000 1_555 1_555
H59 C46 1.000 1_555 1_555
H60 C46 0.999 1_555 1_555
H61 C47 0.999 1_555 1_555
H62 C47 0.999 1_555 1_555
H63 C48 0.999 1_555 1_555
H64 C48 1.001 1_555 1_555
H65 C49 1.000 1_555 1_555
H66 C49 0.999 1_555 1_555
H67 C50 1.000 1_555 1_555
H68 C50 1.001 1_555 1_555
H69 C51 1.000 1_555 1_555
H70 C51 0.999 1_555 1_555
H71 C51 0.999 1_555 1_555
H72 C53 1.000 1_555 1_555
H73 C53 0.999 1_555 1_555
H74 C54 1.000 1_555 1_555
H75 C54 1.000 1_555 1_555
H76 C55 1.000 1_555 1_555
H77 C55 1.000 1_555 1_555
H78 C56 0.999 1_555 1_555
H79 C56 0.999 1_555 1_555
H80 C57 1.000 1_555 1_555
H81 C57 1.000 1_555 1_555
H82 C58 1.000 1_555 1_555
H83 C58 1.000 1_555 1_555
H84 C58 1.000 1_555 1_555
C5 C34 1.509 1_555 1_555
C14 C15 1.378 1_555 1_555
C30 C31 1.388 1_555 1_555
#END

data_CSD_CIF_FUDHAN
_audit_creation_date 1988-07-18
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD FUDHAN
_chemical_formula_sum 'C23 H29 Cl1 N2 O2 S1'
_chemical_formula_moiety
;
C23 H29 N2 O2 S1 1+,Cl1 1-
;
_journal_coden_Cambridge 54
_journal_volume 96
_journal_year 1987
_journal_page_first 595
_journal_name_full 'Bull.Soc.Chim.Belg. '
loop_
_publ_author_name
"S.Collin"
"G.Baudoux"
"G.Evrard"
"F.Durant"
_chemical_name_systematic
;
(exo)-2,3-Dimethoxy-N-(8-benzyl-8-azoniabicyclo(3.2.1)oct-3-yl)thiobenzamide 
chloride
;
_cell_volume   4467.460
_exptl_crystal_colour 'pale yellow'
_exptl_crystal_density_diffrn 1.29
_exptl_special_details
;
antipsychotic activity

;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.05
_refine_ls_wR_factor_gt 0.05
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 21.523(1)
_cell_length_b 13.274(1)
_cell_length_c 15.679(2)
_cell_angle_alpha 90
_cell_angle_beta 94.19(1)
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.8241(1) 0.2382(4) 0.8988(2)
C1 C 0.8208(2) 0.3543(5) 0.8967(5)
C2 C 0.8471(2) 0.3884(5) 0.9847(5)
C3 C 0.9150(2) 0.3611(5) 0.9994(4)
C4 C 0.9275(2) 0.2487(5) 0.9746(4)
C5 C 0.8934(2) 0.2225(5) 0.8885(5)
C6 C 0.8615(2) 0.3794(5) 0.8230(5)
C7 C 0.9072(2) 0.2899(5) 0.8154(5)
C8 C 0.7793(2) 0.1953(5) 0.8305(5)
C9 C 0.7879(2) 0.0824(5) 0.8136(5)
C10 C 0.8021(4) 0.0527(6) 0.7312(5)
C11 C 0.8047(4) -0.0504(8) 0.7123(5)
C12 C 0.7951(4) -0.1172(6) 0.7753(6)
C13 C 0.7838(4) -0.0893(6) 0.8543(5)
C14 C 0.7793(4) 0.0122(5) 0.8748(5)
N2 N 0.9397(2) 0.3744(4) 1.0888(4)
C15 C 0.9538(2) 0.4635(5) 1.1263(5)
S1 S 0.9381(1) 0.5726(1) 1.0755(1)
C16 C 0.9843(2) 0.4631(5) 1.2145(5)
C17 C 1.0288(4) 0.3922(5) 1.2400(5)
C18 C 1.0609(4) 0.4011(6) 1.3224(5)
C19 C 1.0460(5) 0.4793(9) 1.3753(5)
C20 C 1.0011(5) 0.5472(6) 1.3473(5)
C21 C 0.9703(4) 0.5401(5) 1.2687(5)
O1 O 1.0418(2) 0.3112(4) 1.1894(2)
C22 C 1.0960(4) 0.3206(6) 1.1465(5)
O2 O 1.1058(2) 0.3299(5) 1.3402(4)
C23 C 1.1403(5) 0.3364(8) 1.41850
Cl1 Cl 0.7875(11) 0.1672(1) 0.0729(41)
H1 H 0.82010 0.19950 0.95770
H2 H 0.76700 0.35790 0.88060
H3 H 0.82230 0.35820 1.03330
H4 H 0.84060 0.45300 0.98540
H5 H 0.94380 0.39740 0.96640
H6 H 0.97710 0.25800 0.97430
H7 H 0.90960 0.19270 1.02470
H8 H 0.88960 0.14210 0.87620
H9 H 0.89360 0.44960 0.83460
H10 H 0.83380 0.38880 0.76240
H11 H 0.95420 0.31410 0.82590
H12 H 0.91250 0.27100 0.76940
H13 H 0.73390 0.21360 0.83950
H14 H 0.79730 0.23500 0.76840
H15 H 0.81000 0.11220 0.68300
H16 H 0.81790 -0.06840 0.64620
H17 H 0.79970 -0.19870 0.75870
H18 H 0.76270 -0.13890 0.89740
H19 H 0.75550 0.02400 0.93400
H20 H 0.94720 0.30840 1.12900
H21 H 1.06930 0.47760 1.42850
H22 H 0.98940 0.61010 1.39240
H23 H 0.93700 0.59750 1.24670
H24 H 1.10260 0.25090 1.10580
H25 H 1.13740 0.32880 1.18700
H26 H 1.09280 0.38270 1.10000
H27 H 1.17490 0.27850 1.42630
H28 H 1.10930 0.33090 1.47080
H29 H 1.16350 0.41000 1.42490
N3 N 0.4460(1) 0.1256(4) 0.2809(3)
C24 C 0.3762(2) 0.1233(5) 0.2803(4)
C25 C 0.3598(2) 0.0795(5) 0.3665(4)
C26 C 0.3845(2) 0.1462(5) 0.4405(4)
C27 C 0.4542(2) 0.1717(5) 0.4334(4)
C28 C 0.4639(2) 0.2103(5) 0.3424(4)
C29 C 0.3594(7) 0.2368(4) 0.2727(4)
C30 C 0.4168(4) 0.2921(5) 0.3123(4)
C31 C 0.4725(2) 0.1442(5) 0.1944(4)
C32 C 0.4416(2) 0.0806(5) 0.1266(4)
C33 C 0.4581(4) -0.0190(6) 0.1193(5)
C34 C 0.4276(5) -0.0782(6) 0.0568(5)
C35 C 0.3787(4) -0.0436(6) 0.0038(5)
C36 C 0.3636(4) 0.0549(6) 0.0091(5)
C37 C 0.3935(4) 0.1155(5) 0.0716(5)
N4 N 0.3755(1) 0.0965(4) 0.5239(2)
C38 C 0.3215(2) 0.0922(5) 0.5551(4)
S2 S 0.2573(1) 0.1517(1) 0.5184(1)
C39 C 0.3185(2) 0.0260(5) 0.6330(4)
C40 C 0.3507(1) -0.0658(5) 0.6396(4)
C41 C 0.3460(2) -0.1273(5) 0.7110(5)
C42 C 0.3111(4) -0.0953(6) 0.7770(5)
C43 C 0.2809(4) -0.0040(6) 0.7712(5)
C44 C 0.2832(2) 0.0544(4) 0.6990(5)
O3 O 0.3869(1) -0.1000(2) 0.5749(2)
C45 C 0.3515(4) -0.1538(5) 0.5084(4)
O4 O 0.3755(1) -0.2185(4) 0.7084(2)
C46 C 0.3715(4) -0.2853(6) 0.7795(8)
Cl2 Cl 0.4977(11) 0.0740(1) 0.6496(1)
H30 H 0.46070 0.06230 0.30690
H31 H 0.35960 0.08990 0.23070
H32 H 0.38190 0.00510 0.37480
H33 H 0.31030 0.07130 0.36830
H34 H 0.36400 0.22070 0.43660
H35 H 0.48070 0.10530 0.45130
H36 H 0.46210 0.22380 0.47900
H37 H 0.51560 0.22510 0.34350
H38 H 0.34780 0.25830 0.20340
H39 H 0.31480 0.24180 0.29010
H40 H 0.43510 0.34280 0.26780
H41 H 0.40240 0.33730 0.36760
H42 H 0.46390 0.22420 0.17770
H43 H 0.52600 0.13080 0.20550
H44 H 0.49980 -0.05530 0.13350
H45 H 0.44220 -0.15930 0.05040
H46 H 0.35070 -0.09450 -0.03900
H47 H 0.32560 0.06690 -0.01770
H48 H 0.37410 0.18610 0.06840
H49 H 0.41600 0.07990 0.55050
H50 H 0.30220 -0.14350 0.82780
H51 H 0.23800 0.01920 0.80650
H52 H 0.26510 0.13770 0.69510
H53 H 0.35540 -0.18910 0.57410
H54 H 0.38730 -0.19160 0.47380
H55 H 0.30660 -0.17250 0.47970
H56 H 0.39560 -0.35350 0.77070
H57 H 0.32240 -0.30080 0.78820
H58 H 0.39090 -0.24680 0.83710
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
N1 C1 1.543 1_555 1_555
C1 C2 1.521 1_555 1_555
C2 C3 1.507 1_555 1_555
C3 C4 1.570 1_555 1_555
C4 C5 1.529 1_555 1_555
C5 N1 1.526 1_555 1_555
C6 C1 1.537 1_555 1_555
C7 C5 1.501 1_555 1_555
C8 N1 1.500 1_555 1_555
C9 C8 1.535 1_555 1_555
C10 C9 1.406 1_555 1_555
C11 C10 1.402 1_555 1_555
C12 C11 1.354 1_555 1_555
C13 C12 1.332 1_555 1_555
C14 C9 1.360 1_555 1_555
N2 C3 1.473 1_555 1_555
C15 N2 1.346 1_555 1_555
S1 C15 1.675 1_555 1_555
C16 C15 1.487 1_555 1_555
C17 C16 1.381 1_555 1_555
C18 C17 1.425 1_555 1_555
C19 C18 1.381 1_555 1_555
C20 C19 1.370 1_555 1_555
C21 C16 1.377 1_555 1_555
O1 C17 1.377 1_555 1_555
C22 O1 1.394 1_555 1_555
O2 C18 1.366 1_555 1_555
C23 O2 1.390 1_555 1_555
H1 N1 1.066 1_555 1_555
H2 C1 1.168 1_555 1_555
H3 C2 1.042 1_555 1_555
H4 C2 0.869 1_555 1_555
H5 C3 0.965 1_555 1_555
H6 C4 1.075 1_555 1_555
H7 C4 1.167 1_555 1_555
H8 C5 1.087 1_555 1_555
H9 C6 1.166 1_555 1_555
H10 C6 1.091 1_555 1_555
H11 C7 1.063 1_555 1_555
H12 C7 0.780 1_555 1_555
H13 C8 1.027 1_555 1_555
H14 C8 1.196 1_555 1_555
H15 C10 1.115 1_555 1_555
H16 C11 1.120 1_555 1_555
H17 C12 1.119 1_555 1_555
H18 C13 1.068 1_555 1_555
H19 C14 1.104 1_555 1_555
H20 N2 1.084 1_555 1_555
H21 C19 0.942 1_555 1_555
H22 C20 1.134 1_555 1_555
H23 C21 1.085 1_555 1_555
H24 C22 1.139 1_555 1_555
H25 C22 1.061 1_555 1_555
H26 C22 1.099 1_555 1_555
H27 C23 1.071 1_555 1_555
H28 C23 1.097 1_555 1_555
H29 C23 1.098 1_555 1_555
N3 C24 1.502 1_555 1_555
C24 C25 1.536 1_555 1_555
C25 C26 1.524 1_555 1_555
C26 C27 1.550 1_555 1_555
C27 C28 1.544 1_555 1_555
C28 N3 1.513 1_555 1_555
C29 C24 1.552 1_555 1_555
C30 C28 1.536 1_555 1_555
C31 N3 1.529 1_555 1_555
C32 C31 1.477 1_555 1_555
C33 C32 1.376 1_555 1_555
C34 C33 1.384 1_555 1_555
C35 C34 1.372 1_555 1_555
C36 C35 1.351 1_555 1_555
C37 C32 1.378 1_555 1_555
N4 C26 1.490 1_555 1_555
C38 N4 1.295 1_555 1_555
S2 C38 1.658 1_555 1_555
C39 C38 1.510 1_555 1_555
C40 C39 1.402 1_555 1_555
C41 C40 1.395 1_555 1_555
C42 C41 1.389 1_555 1_555
C43 C42 1.375 1_555 1_555
C44 C39 1.380 1_555 1_555
O3 C40 1.399 1_555 1_555
C45 O3 1.436 1_555 1_555
O4 C41 1.369 1_555 1_555
C46 O4 1.432 1_555 1_555
H30 N3 0.976 1_555 1_555
H31 C24 0.943 1_555 1_555
H32 C25 1.100 1_555 1_555
H33 C25 1.073 1_555 1_555
H34 C26 1.083 1_555 1_555
H35 C27 1.076 1_555 1_555
H36 C27 1.000 1_555 1_555
H37 C28 1.129 1_555 1_555
H38 C29 1.133 1_555 1_555
H39 C29 1.019 1_555 1_555
H40 C30 1.065 1_555 1_555
H41 C30 1.117 1_555 1_555
H42 C31 1.106 1_555 1_555
H43 C31 1.166 1_555 1_555
H44 C33 1.029 1_555 1_555
H45 C34 1.128 1_555 1_555
H46 C35 1.100 1_555 1_555
H47 C36 0.906 1_555 1_555
H48 C37 1.026 1_555 1_555
H49 N4 0.964 1_555 1_555
H50 C42 1.050 1_555 1_555
H51 C43 1.153 1_555 1_555
H52 C44 1.172 1_555 1_555
H53 C45 1.129 1_555 1_555
H54 C45 1.096 1_555 1_555
H55 C45 1.065 1_555 1_555
H56 C46 1.057 1_555 1_555
H57 C46 1.095 1_555 1_555
H58 C46 1.094 1_555 1_555
C6 C7 1.552 1_555 1_555
C13 C14 1.390 1_555 1_555
C20 C21 1.359 1_555 1_555
C29 C30 1.529 1_555 1_555
C36 C37 1.389 1_555 1_555
C43 C44 1.376 1_555 1_555
#END

data_CSD_CIF_FUGRIK
_audit_creation_date 2015-03-26
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD FUGRIK
_database_code_depnum_ccdc_archive 'CCDC 1001389'
_chemical_formula_sum 'C43 H53 Cl5 Os2 S3'
_chemical_formula_moiety
;
C41 H49 Os2 S3 1+,Cl1 1-,2(C1 H2 Cl2)
;
_journal_coden_Cambridge 155
_journal_volume 423
_journal_year 2014
_journal_page_first 31
_journal_name_full 'Inorg.Chim.Acta '
loop_
_publ_author_name
"G.Gupta"
"N.Nagesh"
"B.S.Murray"
"P.J.Dyson"
"B.Therrien"
_chemical_name_systematic
;
tris(μ-phenylmethanethiolato)-bis(p-cymene)-di-osmium chloride 
dichloromethane solvate
;
_cell_volume   4493.459
_exptl_crystal_colour 'red'
_exptl_crystal_density_diffrn 1.809
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 173
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0488
_refine_ls_wR_factor_gt 0.0488
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 9.5363(3)
_cell_length_b 17.4571(6)
_cell_length_c 27.0033(9)
_cell_angle_alpha 90
_cell_angle_beta 91.686(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
Os 1.44
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.0194(6) 0.6560(3) 0.2881(2)
C2 C 0.1185(6) 0.5965(3) 0.29578(19)
H1 H 0.19030 0.60330 0.31940
C3 C 0.1119(5) 0.5272(3) 0.2688(2)
H2 H 0.17670 0.48850 0.27560
C4 C 0.0060(6) 0.5165(3) 0.2311(2)
C5 C -0.0933(6) 0.5757(3) 0.2223(2)
H3 H -0.16370 0.56950 0.19810
C6 C -0.0855(5) 0.6446(3) 0.2504(2)
H4 H -0.15080 0.68320 0.24400
C7 C 0.0169(6) 0.7304(3) 0.3181(2)
H5 H -0.00760 0.77200 0.29500
C8 C -0.0978(7) 0.7271(4) 0.3566(3)
H6 H -0.07620 0.68740 0.38020
H7 H -0.18650 0.71650 0.34030
H8 H -0.10260 0.77540 0.37350
C9 C 0.1589(7) 0.7499(4) 0.3421(3)
H9 H 0.15200 0.79730 0.36000
H10 H 0.22730 0.75500 0.31700
H11 H 0.18680 0.70980 0.36460
C10 C 0.0009(7) 0.4426(3) 0.2019(2)
H12 H -0.04990 0.40470 0.21990
H13 H 0.09470 0.42480 0.19700
H14 H -0.04540 0.45140 0.17040
C11 C 0.3192(5) 0.7919(3) 0.06580(19)
C12 C 0.4037(6) 0.8215(3) 0.1056(2)
H15 H 0.38550 0.87010 0.11790
C13 C 0.5147(5) 0.7780(3) 0.1264(2)
H16 H 0.56770 0.79780 0.15290
C14 C 0.5472(6) 0.7034(3) 0.1072(2)
C15 C 0.4577(6) 0.6753(3) 0.0688(2)
H17 H 0.47210 0.62590 0.05720
C16 C 0.3478(6) 0.7186(3) 0.0474(2)
H18 H 0.29420 0.69880 0.02110
C17 C 0.2052(6) 0.8443(3) 0.0423(2)
H19 H 0.16910 0.87730 0.06840
C18 C 0.2765(8) 0.8953(4) 0.0043(3)
H20 H 0.31230 0.86410 -0.02170
H21 H 0.35230 0.92280 0.02030
H22 H 0.20940 0.93110 -0.00940
C19 C 0.0821(6) 0.8015(4) 0.0183(3)
H23 H 0.01050 0.83740 0.00820
H24 H 0.04490 0.76600 0.04170
H25 H 0.11320 0.77400 -0.01020
C20 C 0.6735(6) 0.6589(4) 0.1260(2)
H26 H 0.64970 0.60560 0.12850
H27 H 0.70270 0.67780 0.15810
H28 H 0.74870 0.66490 0.10350
C21 C 0.0944(7) 0.5579(4) 0.0976(2)
H29 H 0.05540 0.50850 0.10620
H30 H 0.01990 0.59550 0.09960
C22 C 0.1423(6) 0.5547(3) 0.0452(2)
C23 C 0.2544(8) 0.5098(4) 0.0316(3)
H31 H 0.30320 0.48010 0.05500
C24 C 0.2930(9) 0.5101(6) -0.0184(4)
H32 H 0.36950 0.48120 -0.02800
C25 C 0.2193(10) 0.5527(6) -0.0533(3)
H33 H 0.24650 0.55290 -0.08610
C26 C 0.1077(10) 0.5939(5) -0.0398(3)
H34 H 0.05710 0.62210 -0.06350
C27 C 0.0682(7) 0.5948(4) 0.0084(3)
H35 H -0.01030 0.62300 0.01690
C28 C 0.0734(6) 0.8164(3) 0.1944(2)
H36 H -0.00770 0.81250 0.21510
H37 H 0.15610 0.82110 0.21590
C29 C 0.0597(6) 0.8869(3) 0.1624(2)
C30 C -0.0593(6) 0.8982(3) 0.1322(2)
H38 H -0.13090 0.86200 0.13190
C31 C -0.0723(7) 0.9629(3) 0.1025(2)
H39 H -0.15220 0.96970 0.08250
C32 C 0.0331(7) 1.0173(3) 0.1028(2)
H40 H 0.02470 1.06020 0.08250
C33 C 0.1513(7) 1.0077(3) 0.1333(3)
H41 H 0.22200 1.04440 0.13360
C34 C 0.1646(6) 0.9432(3) 0.1636(2)
H42 H 0.24300 0.93760 0.18450
C35 C 0.4882(5) 0.6332(3) 0.2333(2)
H43 H 0.48890 0.58970 0.21100
H44 H 0.57400 0.66200 0.22900
C36 C 0.4829(6) 0.6052(3) 0.2859(2)
C37 C 0.5053(6) 0.6546(3) 0.3254(2)
H45 H 0.52880 0.70540 0.31940
C38 C 0.4932(7) 0.6295(4) 0.3737(2)
H46 H 0.50850 0.66350 0.39980
C39 C 0.4585(7) 0.5544(4) 0.3833(2)
H47 H 0.44910 0.53790 0.41580
C40 C 0.4377(6) 0.5038(3) 0.3445(2)
H48 H 0.41480 0.45300 0.35100
C41 C 0.4507(6) 0.5280(3) 0.2959(2)
H49 H 0.43820 0.49340 0.27000
Os1 Os 0.11795(2) 0.625974(11) 0.216404(8)
Os2 Os 0.32327(2) 0.709045(11) 0.129172(8)
S1 S 0.23396(14) 0.58241(7) 0.14360(5)
S2 S 0.08734(13) 0.72816(7) 0.15696(5)
S3 S 0.33577(13) 0.69469(7) 0.21770(5)
C42 C 0.6980(9) 0.6883(4) 0.5194(3)
H50 H 0.76330 0.68730 0.54770
H51 H 0.60380 0.69040 0.53190
Cl1 Cl 0.7169(2) 0.60383(13) 0.48504(9)
Cl2 Cl 0.7289(2) 0.77080(13) 0.48410(9)
C43 C -0.5411(8) 0.4036(4) 0.1720(3)
H52 H -0.57630 0.37030 0.19760
H53 H -0.60200 0.44800 0.16950
Cl3 Cl -0.5450(3) 0.35462(12) 0.11507(8)
Cl4 Cl -0.3686(2) 0.43339(12) 0.18880(8)
Cl5 Cl 0.71378(15) 0.82022(8) 0.23331(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 C2 1.415 1_555 1_555
C2 H1 0.930 1_555 1_555
C3 C2 1.413 1_555 1_555
H2 C3 0.930 1_555 1_555
C4 C3 1.425 1_555 1_555
C5 C4 1.417 1_555 1_555
H3 C5 0.929 1_555 1_555
C6 C1 1.420 1_555 1_555
H4 C6 0.930 1_555 1_555
C7 C1 1.531 1_555 1_555
H5 C7 0.981 1_555 1_555
C8 C7 1.532 1_555 1_555
H6 C8 0.960 1_555 1_555
H7 C8 0.960 1_555 1_555
H8 C8 0.960 1_555 1_555
C9 C7 1.522 1_555 1_555
H9 C9 0.962 1_555 1_555
H10 C9 0.959 1_555 1_555
H11 C9 0.959 1_555 1_555
C10 C4 1.512 1_555 1_555
H12 C10 0.960 1_555 1_555
H13 C10 0.960 1_555 1_555
H14 C10 0.959 1_555 1_555
C11 C12 1.421 1_555 1_555
C12 H15 0.929 1_555 1_555
C13 C12 1.406 1_555 1_555
H16 C13 0.930 1_555 1_555
C14 C13 1.439 1_555 1_555
C15 C14 1.411 1_555 1_555
H17 C15 0.929 1_555 1_555
C16 C11 1.402 1_555 1_555
H18 C16 0.929 1_555 1_555
C17 C11 1.543 1_555 1_555
H19 C17 0.981 1_555 1_555
C18 C17 1.533 1_555 1_555
H20 C18 0.959 1_555 1_555
H21 C18 0.960 1_555 1_555
H22 C18 0.961 1_555 1_555
C19 C17 1.520 1_555 1_555
H23 C19 0.960 1_555 1_555
H24 C19 0.960 1_555 1_555
H25 C19 0.961 1_555 1_555
C20 C14 1.509 1_555 1_555
H26 C20 0.961 1_555 1_555
H27 C20 0.961 1_555 1_555
H28 C20 0.959 1_555 1_555
C21 H29 0.970 1_555 1_555
H30 C21 0.970 1_555 1_555
C22 C21 1.501 1_555 1_555
C23 C22 1.384 1_555 1_555
H31 C23 0.931 1_555 1_555
C24 C23 1.410 1_555 1_555
H32 C24 0.930 1_555 1_555
C25 C24 1.377 1_555 1_555
H33 C25 0.930 1_555 1_555
C26 C25 1.344 1_555 1_555
H34 C26 0.931 1_555 1_555
C27 C22 1.391 1_555 1_555
H35 C27 0.930 1_555 1_555
C28 H36 0.970 1_555 1_555
H37 C28 0.969 1_555 1_555
C29 C28 1.507 1_555 1_555
C30 C29 1.392 1_555 1_555
H38 C30 0.930 1_555 1_555
C31 C30 1.389 1_555 1_555
H39 C31 0.929 1_555 1_555
C32 C31 1.383 1_555 1_555
H40 C32 0.930 1_555 1_555
C33 C32 1.386 1_555 1_555
H41 C33 0.930 1_555 1_555
C34 C29 1.402 1_555 1_555
H42 C34 0.929 1_555 1_555
C35 H43 0.969 1_555 1_555
H44 C35 0.970 1_555 1_555
C36 C35 1.504 1_555 1_555
C37 C36 1.383 1_555 1_555
H45 C37 0.930 1_555 1_555
C38 C37 1.384 1_555 1_555
H46 C38 0.930 1_555 1_555
C39 C38 1.379 1_555 1_555
H47 C39 0.930 1_555 1_555
C40 C39 1.380 1_555 1_555
H48 C40 0.931 1_555 1_555
C41 C36 1.410 1_555 1_555
H49 C41 0.929 1_555 1_555
Os1 C1 2.239 1_555 1_555
Os2 C11 2.240 1_555 1_555
S1 C21 1.844 1_555 1_555
S2 C28 1.849 1_555 1_555
S3 C35 1.846 1_555 1_555
C42 H50 0.972 1_555 1_555
H51 C42 0.970 1_555 1_555
Cl1 C42 1.754 1_555 1_555
Cl2 C42 1.757 1_555 1_555
C43 H52 0.971 1_555 1_555
H53 C43 0.970 1_555 1_555
Cl3 C43 1.759 1_555 1_555
Cl4 C43 1.772 1_555 1_555
C2 Os1 2.204 1_555 1_555
C3 Os1 2.232 1_555 1_555
C4 Os1 2.230 1_555 1_555
C5 C6 1.423 1_555 1_555
C5 Os1 2.207 1_555 1_555
C6 Os1 2.195 1_555 1_555
C12 Os2 2.208 1_555 1_555
C13 Os2 2.190 1_555 1_555
C14 Os2 2.235 1_555 1_555
C15 C16 1.403 1_555 1_555
C15 Os2 2.184 1_555 1_555
C16 Os2 2.234 1_555 1_555
C26 C27 1.366 1_555 1_555
C33 C34 1.395 1_555 1_555
C40 C41 1.388 1_555 1_555
Os1 S1 2.407 1_555 1_555
Os1 S2 2.412 1_555 1_555
Os1 S3 2.398 1_555 1_555
Os2 S1 2.405 1_555 1_555
Os2 S2 2.416 1_555 1_555
Os2 S3 2.403 1_555 1_555
#END

data_CSD_CIF_FUSLUC
_audit_creation_date 2015-09-10
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD FUSLUC
_database_code_depnum_ccdc_archive 'CCDC 1423518'
_chemical_formula_sum 'C50 H72 Cl2 N10 O22'
_chemical_formula_moiety
;
C50 H64 N10 O18 2+,2(Cl1 1-),4(H2 O1)
;
_journal_coden_Cambridge 4
_journal_volume 136
_journal_year 2014
_journal_page_first 9106
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"T.A.Pham"
"Jide Xu"
"K.N.Raymond"
_chemical_name_systematic
;
6,19-bis(2-((2,3-Dihydroxy-4-((2-methoxyethyl)carbamoyl)benzoyl)amino)ethyl)-1
2,13,25,26-tetrahydroxy-2,10,15,23-tetraoxo-3,9,16,22-tetraaza-6,19-diazoniatr
icyclo[22.2.2.2^11,14^]triaconta-1(26),11,13,24,27,29-hexaene dichloride 
tetrahydrate
;
_cell_volume   2751.805
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.492
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0355
_refine_ls_wR_factor_gt 0.0355
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 11.0189(6)
_cell_length_b 8.3701(4)
_cell_length_c 29.9278(15)
_cell_angle_alpha 90
_cell_angle_beta 94.475(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.79990(16) 0.0202(2) 0.02639(6)
C2 C 0.75918(18) 0.3024(2) -0.23019(6)
H1 H 0.73010 0.41400 -0.23340
H2 H 0.69590 0.23170 -0.24480
C3 C 0.94560(17) 0.0430(2) 0.15522(6)
H3 H 0.96610 -0.05330 0.13820
H4 H 0.93030 0.00820 0.18590
C4 C 1.05442(16) 0.1538(2) 0.15819(6)
H5 H 1.03730 0.24550 0.17760
H6 H 1.12560 0.09610 0.17250
C5 C 0.87455(18) 0.2843(2) -0.25308(6)
H7 H 0.86060 0.31480 -0.28500
H8 H 0.93840 0.35480 -0.23880
C6 C 1.0102(2) 0.0904(3) -0.27615(8)
H9 H 1.08290 0.14790 -0.26400
H10 H 0.98860 0.12560 -0.30700
H11 H 1.02680 -0.02460 -0.27590
O1 O 0.88829(11) 0.08687(16) 0.04731(4)
O2 O 0.91243(13) 0.12264(17) -0.24952(5)
H12 H 0.540(2) 0.322(3) -0.0135(9)
H13 H 1.354(2) 0.458(3) 0.1277(9)
H14 H 0.539(3) -0.147(4) -0.0484(10)
H15 H 0.557(3) 0.001(4) -0.1447(10)
H16 H 1.0531(18) 0.180(2) 0.0927(7)
H17 H 0.797(2) 0.477(3) 0.0916(7)
H18 H 0.8452(18) 0.139(2) 0.1049(7)
H19 H 0.665(2) -0.118(3) 0.0305(8)
H20 H 0.845(2) 0.303(3) -0.1684(7)
C7 C 1.21115(16) 0.3869(2) 0.07099(6)
C8 C 0.86256(16) 0.6278(2) -0.03067(6)
H21 H 0.93590 0.68760 -0.03020
C9 C 0.82995(16) 0.5569(2) 0.00806(6)
H22 H 0.88090 0.56870 0.03500
C10 C 0.72188(15) 0.4670(2) 0.00831(6)
C11 C 0.64850(16) 0.4496(2) -0.03167(6)
C12 C 1.31816(15) 0.4765(2) 0.07137(6)
C13 C 0.68393(15) 0.3854(2) 0.04918(6)
C14 C 0.69531(16) 0.3577(2) 0.13064(6)
H23 H 0.62110 0.29320 0.12320
H24 H 0.67230 0.45000 0.14880
C15 C 0.78852(17) 0.2564(2) 0.15817(6)
H25 H 0.86000 0.32360 0.16750
H26 H 0.75240 0.21990 0.18570
C16 C 0.73180(18) -0.0117(2) 0.12838(6)
H27 H 0.65260 0.04200 0.12130
H28 H 0.72780 -0.06770 0.15740
C17 C 0.75029(19) -0.1345(2) 0.09233(6)
H29 H 0.83550 -0.17270 0.09600
H30 H 0.69680 -0.22720 0.09690
C18 C 0.77398(16) 0.0498(2) -0.02254(6)
C19 C 0.67468(16) -0.0146(2) -0.04820(6)
C20 C 0.65484(15) 0.0229(2) -0.09387(6)
C21 C 0.73219(16) 0.1275(2) -0.11414(6)
C22 C 0.83286(16) 0.1899(2) -0.08813(6)
H31 H 0.88750 0.25980 -0.10150
C23 C 0.85296(16) 0.1508(2) -0.04371(6)
H32 H 0.92220 0.19330 -0.02690
C24 C 0.70304(16) 0.1682(2) -0.16216(6)
C25 C 1.17879(16) 0.3164(2) 0.11424(6)
N1 N 1.08533(14) 0.21416(18) 0.11484(5)
N2 N 0.74133(14) 0.41598(19) 0.08916(5)
N3 N 0.83027(13) 0.11374(18) 0.13351(5)
N4 N 0.72563(16) -0.07732(19) 0.04666(5)
N5 N 0.77747(14) 0.26205(19) -0.18262(5)
O3 O 0.54468(12) 0.36301(17) -0.03570(5)
O4 O 1.39334(12) 0.50194(17) 0.10857(4)
O5 O 0.59856(12) 0.28695(16) 0.04573(4)
O6 O 1.23786(12) 0.35234(16) 0.15007(4)
O7 O 0.60816(12) 0.11077(17) -0.18258(4)
O8 O 0.55668(12) -0.04727(18) -0.11581(5)
O9 O 0.59477(13) -0.11265(17) -0.02975(5)
O10 O 0.20911(17) 0.4068(2) 0.77458(6)
H33 H 0.166(3) 0.382(4) 0.7981(11)
H34 H 0.254(3) 0.328(4) 0.7808(10)
O11 O 0.62063(17) 0.8304(2) 0.22929(6)
H35 H 0.644(2) 0.930(3) 0.2385(8)
H36 H 0.541(3) 0.851(4) 0.2175(10)
Cl1 Cl 1.04415(4) 0.40215(5) -0.144984(15)
C1B C 1.20010(16) 0.9798(2) -0.02639(6)
C2B C 1.24082(18) 0.6976(2) 0.23019(6)
H1B H 1.26990 0.58600 0.23340
H2B H 1.30410 0.76830 0.24480
C3B C 1.05440(17) 0.9570(2) -0.15522(6)
H3B H 1.03390 1.05330 -0.13820
H4B H 1.06970 0.99180 -0.18590
C4B C 0.94558(16) 0.8462(2) -0.15819(6)
H5B H 0.96270 0.75450 -0.17760
H6B H 0.87440 0.90390 -0.17250
C5B C 1.12545(18) 0.7157(2) 0.25308(6)
H7B H 1.13940 0.68520 0.28500
H8B H 1.06160 0.64520 0.23880
C6B C 0.9898(2) 0.9096(3) 0.27615(8)
H9B H 0.91710 0.85210 0.26400
H10B H 1.01140 0.87440 0.30700
H11B H 0.97320 1.02460 0.27590
O1B O 1.11171(11) 0.91313(16) -0.04731(4)
O2B O 1.08757(13) 0.87736(17) 0.24952(5)
H12B H 1.460(2) 0.678(3) 0.0135(9)
H13B H 0.646(2) 0.542(3) -0.1277(9)
H14B H 1.461(3) 1.147(4) 0.0484(10)
H15B H 1.443(3) 0.999(4) 0.1447(10)
H16B H 0.9469(18) 0.820(2) -0.0927(7)
H17B H 1.203(2) 0.523(3) -0.0916(7)
H18B H 1.1548(18) 0.861(2) -0.1049(7)
H19B H 1.335(2) 1.118(3) -0.0305(8)
H20B H 1.155(2) 0.697(3) 0.1684(7)
C7B C 0.78885(16) 0.6131(2) -0.07099(6)
C8B C 1.13744(16) 0.3722(2) 0.03067(6)
H21B H 1.06410 0.31240 0.03020
C9B C 1.17005(16) 0.4431(2) -0.00806(6)
H22B H 1.11910 0.43130 -0.03500
C10B C 1.27812(15) 0.5330(2) -0.00831(6)
C11B C 1.35150(16) 0.5504(2) 0.03167(6)
C12B C 0.68184(15) 0.5235(2) -0.07137(6)
C13B C 1.31607(15) 0.6146(2) -0.04918(6)
C14B C 1.30469(16) 0.6423(2) -0.13064(6)
H23B H 1.37890 0.70680 -0.12320
H24B H 1.32770 0.55000 -0.14880
C15B C 1.21148(17) 0.7436(2) -0.15817(6)
H25B H 1.14000 0.67640 -0.16750
H26B H 1.24760 0.78010 -0.18570
C16B C 1.26820(18) 1.0117(2) -0.12838(6)
H27B H 1.34740 0.95800 -0.12130
H28B H 1.27220 1.06770 -0.15740
C17B C 1.24971(19) 1.1345(2) -0.09233(6)
H29B H 1.16450 1.17270 -0.09600
H30B H 1.30320 1.22720 -0.09690
C18B C 1.22602(16) 0.9502(2) 0.02254(6)
C19B C 1.32532(16) 1.0146(2) 0.04820(6)
C20B C 1.34516(15) 0.9771(2) 0.09387(6)
C21B C 1.26781(16) 0.8725(2) 0.11414(6)
C22B C 1.16714(16) 0.8101(2) 0.08813(6)
H31B H 1.11250 0.74020 0.10150
C23B C 1.14704(16) 0.8492(2) 0.04371(6)
H32B H 1.07780 0.80670 0.02690
C24B C 1.29696(16) 0.8318(2) 0.16216(6)
C25B C 0.82121(16) 0.6836(2) -0.11424(6)
N1B N 0.91467(14) 0.78584(18) -0.11484(5)
N2B N 1.25867(14) 0.58402(19) -0.08916(5)
N3B N 1.16973(13) 0.88626(18) -0.13351(5)
N4B N 1.27437(16) 1.07732(19) -0.04666(5)
N5B N 1.22253(14) 0.73795(19) 0.18262(5)
O3B O 1.45532(12) 0.63699(17) 0.03570(5)
O4B O 0.60666(12) 0.49806(17) -0.10857(4)
O5B O 1.40144(12) 0.71305(16) -0.04573(4)
O6B O 0.76214(12) 0.64766(16) -0.15007(4)
O7B O 1.39184(12) 0.88923(17) 0.18258(4)
O8B O 1.44332(12) 1.04727(18) 0.11581(5)
O9B O 1.40523(13) 1.11265(17) 0.02975(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 O1 1.248 1_555 1_555
C2 H1 0.990 1_555 1_555
H2 C2 0.990 1_555 1_555
C3 H3 0.989 1_555 1_555
H4 C3 0.990 1_555 1_555
C4 C3 1.513 1_555 1_555
H5 C4 0.990 1_555 1_555
H6 C4 0.990 1_555 1_555
C5 C2 1.498 1_555 1_555
H7 C5 0.989 1_555 1_555
H8 C5 0.989 1_555 1_555
C6 H9 0.980 1_555 1_555
H10 C6 0.981 1_555 1_555
H11 C6 0.980 1_555 1_555
O2 C5 1.418 1_555 1_555
H12 O3 0.753 1_555 1_555
H13 O4 0.830 1_555 1_555
H14 O9 0.848 1_555 1_555
H15 O8 0.955 1_555 1_555
H16 N1 0.781 1_555 1_555
H17 N2 0.797 1_555 1_555
H18 N3 0.909 1_555 1_555
H19 N4 0.864 1_555 1_555
H20 N5 0.896 1_555 1_555
C7 C12 1.397 1_555 1_555
C8 H21 0.950 1_555 1_555
C9 C8 1.375 1_555 1_555
H22 C9 0.951 1_555 1_555
C10 C9 1.409 1_555 1_555
C11 C10 1.398 1_555 1_555
C12 O4 1.352 1_555 1_555
C13 C10 1.489 1_555 1_555
C14 H23 0.991 1_555 1_555
H24 C14 0.989 1_555 1_555
C15 C14 1.523 1_555 1_555
H25 C15 0.990 1_555 1_555
H26 C15 0.991 1_555 1_555
C16 H27 0.990 1_555 1_555
H28 C16 0.991 1_555 1_555
C17 C16 1.515 1_555 1_555
H29 C17 0.990 1_555 1_555
H30 C17 0.990 1_555 1_555
C18 C1 1.491 1_555 1_555
C19 C18 1.395 1_555 1_555
C20 C19 1.403 1_555 1_555
C21 C20 1.393 1_555 1_555
C22 C21 1.405 1_555 1_555
H31 C22 0.950 1_555 1_555
C23 C18 1.400 1_555 1_555
H32 C23 0.950 1_555 1_555
C24 C21 1.487 1_555 1_555
C25 C7 1.491 1_555 1_555
N1 C4 1.457 1_555 1_555
N2 C13 1.334 1_555 1_555
N3 C3 1.503 1_555 1_555
N4 C1 1.335 1_555 1_555
N5 C2 1.462 1_555 1_555
O3 C11 1.352 1_555 1_555
O5 C13 1.249 1_555 1_555
O6 C25 1.247 1_555 1_555
O7 C24 1.264 1_555 1_555
O8 C20 1.355 1_555 1_555
O9 C19 1.353 1_555 1_555
O10 H33 0.904 1_555 1_555
H34 O10 0.837 1_555 1_555
O11 H35 0.909 1_555 1_555
H36 O11 0.936 1_555 1_555
C1B O1B 1.248 1_555 1_555
C2B H1B 0.990 1_555 1_555
H2B C2B 0.990 1_555 1_555
C3B H3B 0.989 1_555 1_555
H4B C3B 0.990 1_555 1_555
C4B C3B 1.513 1_555 1_555
H5B C4B 0.990 1_555 1_555
H6B C4B 0.990 1_555 1_555
C5B C2B 1.498 1_555 1_555
H7B C5B 0.989 1_555 1_555
H8B C5B 0.989 1_555 1_555
C6B H9B 0.980 1_555 1_555
H10B C6B 0.981 1_555 1_555
H11B C6B 0.980 1_555 1_555
O2B C5B 1.418 1_555 1_555
H12B O3B 0.753 1_555 1_555
H13B O4B 0.830 1_555 1_555
H14B O9B 0.848 1_555 1_555
H15B O8B 0.955 1_555 1_555
H16B N1B 0.781 1_555 1_555
H17B N2B 0.797 1_555 1_555
H18B N3B 0.909 1_555 1_555
H19B N4B 0.864 1_555 1_555
H20B N5B 0.896 1_555 1_555
C7B C8 1.406 1_555 1_555
C8B C7 1.406 1_555 1_555
H21B C8B 0.950 1_555 1_555
C9B C8B 1.375 1_555 1_555
H22B C9B 0.951 1_555 1_555
C10B C9B 1.409 1_555 1_555
C11B C12 1.413 1_555 1_555
C12B C11 1.413 1_555 1_555
C13B C10B 1.489 1_555 1_555
C14B H23B 0.991 1_555 1_555
H24B C14B 0.989 1_555 1_555
C15B C14B 1.523 1_555 1_555
H25B C15B 0.990 1_555 1_555
H26B C15B 0.991 1_555 1_555
C16B H27B 0.990 1_555 1_555
H28B C16B 0.991 1_555 1_555
C17B C16B 1.515 1_555 1_555
H29B C17B 0.990 1_555 1_555
H30B C17B 0.990 1_555 1_555
C18B C1B 1.491 1_555 1_555
C19B C18B 1.395 1_555 1_555
C20B C19B 1.403 1_555 1_555
C21B C20B 1.393 1_555 1_555
C22B C21B 1.405 1_555 1_555
H31B C22B 0.950 1_555 1_555
C23B C18B 1.400 1_555 1_555
H32B C23B 0.950 1_555 1_555
C24B C21B 1.487 1_555 1_555
C25B C7B 1.491 1_555 1_555
N1B C4B 1.457 1_555 1_555
N2B C13B 1.334 1_555 1_555
N3B C3B 1.503 1_555 1_555
N4B C1B 1.335 1_555 1_555
N5B C2B 1.462 1_555 1_555
O3B C11B 1.352 1_555 1_555
O4B C12B 1.352 1_555 1_555
O5B C13B 1.249 1_555 1_555
O6B C25B 1.247 1_555 1_555
O7B C24B 1.264 1_555 1_555
O8B C20B 1.355 1_555 1_555
O9B C19B 1.353 1_555 1_555
C6 O2 1.415 1_555 1_555
C14 N2 1.461 1_555 1_555
C15 N3 1.495 1_555 1_555
C16 N3 1.509 1_555 1_555
C17 N4 1.454 1_555 1_555
C22 C23 1.370 1_555 1_555
C24 N5 1.320 1_555 1_555
C25 N1 1.340 1_555 1_555
C6B O2B 1.415 1_555 1_555
C7B C12B 1.397 1_555 1_555
C10B C11B 1.398 1_555 1_555
C14B N2B 1.461 1_555 1_555
C15B N3B 1.495 1_555 1_555
C16B N3B 1.509 1_555 1_555
C17B N4B 1.454 1_555 1_555
C22B C23B 1.370 1_555 1_555
C24B N5B 1.320 1_555 1_555
C25B N1B 1.340 1_555 1_555
#END

data_CSD_CIF_FUXZAA
_audit_creation_date 2010-10-28
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD FUXZAA
_database_code_depnum_ccdc_archive 'CCDC 780761'
_chemical_formula_sum 'C31 H39 Cl4 N1 O6'
_chemical_formula_moiety
;
C30 H38 N1 O6 1+,Cl1 1-,C1 H1 Cl3
;
_journal_coden_Cambridge 182
_journal_volume 46
_journal_year 2010
_journal_page_first 6264
_journal_name_full 'Chem.Commun. '
loop_
_publ_author_name
"L.Chausset-Boissarie"
"R.Arvai"
"G.R.Cumming"
"C.Besnard"
"E.P.Kundig"
_chemical_name_systematic
;
2-(acryloyloxy)-4-(4,5-dimethoxy-2'-(methoxymethoxy)-5'-vinylbiphenyl-2-yl)oct
ahydro-2H-quinolizinium chloride chloroform solvate
;
_cell_volume   1529.972
_exptl_crystal_colour 'pale yellow'
_exptl_crystal_density_diffrn 1.44
_exptl_crystal_description 'triangular platelet'
_diffrn_ambient_temperature 180
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0494
_refine_ls_wR_factor_gt 0.0494
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 8.0838(9)
_cell_length_b 11.4841(10)
_cell_length_c 16.815(2)
_cell_angle_alpha 88.448(9)
_cell_angle_beta 82.135(9)
_cell_angle_gamma 81.667(9)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.78489(8) 0.89876(5) 0.56890(3)
Cl2 Cl 0.81123(10) 0.81850(7) 0.75317(4)
C1 C 0.8463(4) 0.7452(2) 0.84039(15)
Cl3 Cl 0.70242(12) 0.64925(7) 0.86638(4)
Cl4 Cl 0.84309(14) 0.84094(7) 0.91755(5)
H1 H 0.96080 0.70290 0.83120
O1 O 1.3439(2) 0.43297(13) 0.42013(9)
C2 C 1.2256(3) 0.51629(18) 0.39933(13)
C3 C 1.1715(3) 0.52750(18) 0.32605(12)
C4 C 1.0543(3) 0.61939(18) 0.30835(12)
C5 C 0.9918(3) 0.70218(18) 0.36473(12)
C6 C 0.8750(3) 0.80811(17) 0.34784(11)
N1 N 0.7213(2) 0.82317(15) 0.40787(10)
C7 C 0.6389(3) 0.7161(2) 0.42323(13)
C8 C 0.5537(3) 0.6890(2) 0.35421(15)
C9 C 0.4298(3) 0.7893(2) 0.33464(15)
C10 C 0.5128(3) 0.8979(2) 0.31862(13)
C11 C 0.5977(3) 0.92445(18) 0.38891(12)
C12 C 0.6784(3) 1.03459(18) 0.38278(13)
C13 C 0.8415(3) 1.02565(19) 0.32976(12)
C14 C 0.9544(3) 0.91831(18) 0.34760(13)
H2 H 0.98760 0.92970 0.39960
H3 H 1.05240 0.90800 0.31010
O2 O 0.8150(2) 1.01907(13) 0.24684(8)
C15 C 0.7672(3) 1.1198(2) 0.21168(14)
O3 O 0.7565(3) 1.21306(15) 0.24137(11)
C16 C 0.7293(4) 1.1043(3) 0.13059(16)
C17 C 0.7277(5) 1.0062(3) 0.09833(17)
H4 H 0.69920 1.00560 0.04530
H5 H 0.75560 0.93420 0.12670
H6 H 0.70190 1.17250 0.10260
H7 H 0.89470 1.09560 0.33540
H8 H 0.70340 1.04990 0.43480
H9 H 0.59960 1.09760 0.36640
H10 H 0.51730 0.93210 0.43330
H11 H 0.43100 0.96600 0.31060
H12 H 0.59300 0.88650 0.27200
H13 H 0.34480 0.80400 0.38010
H14 H 0.38090 0.77130 0.28850
H15 H 0.50000 0.62370 0.37080
H16 H 0.63530 0.66690 0.30870
H17 H 0.55740 0.73330 0.46950
H18 H 0.72340 0.65090 0.43320
H19 H 0.84050 0.79930 0.29760
C18 C 1.0449(3) 0.68972(19) 0.43989(12)
C19 C 1.1563(3) 0.59785(19) 0.45773(12)
O4 O 1.2131(2) 0.57922(14) 0.52913(9)
C20 C 1.1430(3) 0.6614(2) 0.58873(13)
H20 H 1.19110 0.63550 0.63550
H21 H 1.17030 0.73810 0.57250
H22 H 1.02540 0.66580 0.59800
H23 H 0.99870 0.74720 0.47810
C21 C 1.0000(3) 0.62199(18) 0.22779(12)
C22 C 1.0541(3) 0.69805(19) 0.16959(12)
O5 O 1.1565(2) 0.77167(14) 0.19085(9)
C23 C 1.2034(4) 0.8589(2) 0.13745(15)
O6 O 1.3141(3) 0.81645(19) 0.07321(10)
C24 C 1.4667(4) 0.7597(4) 0.0946(2)
H24 H 1.54370 0.73730 0.04700
H25 H 1.50980 0.81460 0.12530
H26 H 1.44830 0.68890 0.12550
H27 H 1.25440 0.91260 0.16670
H28 H 1.10150 0.90170 0.12010
C25 C 1.0064(3) 0.6956(2) 0.09446(13)
C26 C 0.9041(3) 0.6173(2) 0.07840(13)
C27 C 0.8485(3) 0.5400(2) 0.13442(13)
C28 C 0.8986(3) 0.54377(19) 0.20930(12)
H29 H 0.86240 0.49000 0.24740
C29 C 0.7416(3) 0.4541(2) 0.11903(14)
C30 C 0.6907(4) 0.4373(2) 0.05114(16)
H30 H 0.72210 0.48150 0.00610
H31 H 0.62110 0.38100 0.04570
H32 H 0.70930 0.40650 0.16190
H33 H 0.87090 0.61740 0.02750
H34 H 1.04380 0.74670 0.05570
H35 H 1.21780 0.47240 0.28680
C31 C 1.4290(3) 0.3564(2) 0.36046(15)
H36 H 1.51550 0.30760 0.38390
H37 H 1.47590 0.40080 0.31680
H38 H 1.35260 0.30760 0.34390
H39 H 0.74820 0.83910 0.45320
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cl2 C1 1.708 1_555 1_555
C1 Cl3 1.722 1_555 1_555
Cl4 C1 1.718 1_555 1_555
H1 C1 0.975 1_555 1_555
O1 C2 1.327 1_555 1_555
C2 C3 1.360 1_555 1_555
C3 C4 1.368 1_555 1_555
C4 C5 1.355 1_555 1_555
C5 C6 1.474 1_555 1_555
C6 N1 1.482 1_555 1_555
N1 C7 1.482 1_555 1_555
C7 C8 1.489 1_555 1_555
C8 C9 1.474 1_555 1_555
C9 C10 1.501 1_555 1_555
C10 C11 1.504 1_555 1_555
C11 N1 1.478 1_555 1_555
C12 C11 1.500 1_555 1_555
C13 C12 1.479 1_555 1_555
C14 C6 1.499 1_555 1_555
H2 C14 0.967 1_555 1_555
H3 C14 0.938 1_555 1_555
O2 C13 1.445 1_555 1_555
C15 O2 1.316 1_555 1_555
O3 C15 1.181 1_555 1_555
C16 C15 1.459 1_555 1_555
C17 C16 1.266 1_555 1_555
H4 C17 0.951 1_555 1_555
H5 C17 0.957 1_555 1_555
H6 C16 0.918 1_555 1_555
H7 C13 0.977 1_555 1_555
H8 C12 0.951 1_555 1_555
H9 C12 0.953 1_555 1_555
H10 C11 0.917 1_555 1_555
H11 C10 0.967 1_555 1_555
H12 C10 0.945 1_555 1_555
H13 C9 0.956 1_555 1_555
H14 C9 0.958 1_555 1_555
H15 C8 0.937 1_555 1_555
H16 C8 0.953 1_555 1_555
H17 C7 0.953 1_555 1_555
H18 C7 0.965 1_555 1_555
H19 C6 0.938 1_555 1_555
C18 C5 1.387 1_555 1_555
C19 C2 1.379 1_555 1_555
O4 C19 1.344 1_555 1_555
C20 O4 1.399 1_555 1_555
H20 C20 0.946 1_555 1_555
H21 C20 0.962 1_555 1_555
H22 C20 0.936 1_555 1_555
H23 C18 0.935 1_555 1_555
C21 C4 1.478 1_555 1_555
C22 C21 1.364 1_555 1_555
O5 C22 1.352 1_555 1_555
C23 O5 1.386 1_555 1_555
O6 C23 1.358 1_555 1_555
C24 O6 1.397 1_555 1_555
H24 C24 0.961 1_555 1_555
H25 C24 0.957 1_555 1_555
H26 C24 0.972 1_555 1_555
H27 C23 0.968 1_555 1_555
H28 C23 0.973 1_555 1_555
C25 C22 1.373 1_555 1_555
C26 C25 1.362 1_555 1_555
C27 C26 1.353 1_555 1_555
C28 C21 1.369 1_555 1_555
H29 C28 0.926 1_555 1_555
C29 C27 1.452 1_555 1_555
C30 C29 1.294 1_555 1_555
H30 C30 0.927 1_555 1_555
H31 C30 0.930 1_555 1_555
H32 C29 0.925 1_555 1_555
H33 C26 0.931 1_555 1_555
H34 C25 0.915 1_555 1_555
H35 C3 0.929 1_555 1_555
C31 O1 1.392 1_555 1_555
H36 C31 0.953 1_555 1_555
H37 C31 0.950 1_555 1_555
H38 C31 0.964 1_555 1_555
H39 N1 0.852 1_555 1_555
C13 C14 1.474 1_555 1_555
C18 C19 1.340 1_555 1_555
C27 C28 1.378 1_555 1_555
#END

data_CSD_CIF_FUYXII
_audit_creation_date 2016-01-07
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD FUYXII
_database_code_depnum_ccdc_archive 'CCDC 1412340'
_chemical_formula_sum 'C57 H60 Cl2 N7 P1 Ru1'
_chemical_formula_moiety
;
C57 H60 Cl1 N7 P1 Ru1 1+,Cl1 1-
;
_journal_coden_Cambridge 9
_journal_volume 54
_journal_year 2015
_journal_page_first 11584
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"H.Yamagishi"
"S.Nabeya"
"T.Ikariya"
"S.Kuwata"
_chemical_name_systematic
;
chloro-(1-(5-mesityl-1H-pyrazol-3-yl)-N,N-bis((5-mesityl-1H-pyrazol-3-yl)methy
l)methanamine)-triphenylphosphine-ruthenium(ii) chloride
;
_cell_volume   5190.038
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 1.339
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 93
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.042
_refine_ls_wR_factor_gt 0.042
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 14.674(3)
_cell_length_b 23.254(4)
_cell_length_c 16.722(3)
_cell_angle_alpha 90
_cell_angle_beta 114.5540(18)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
P 1.05
Ru 1.46
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ru1 Ru 0.38826(1) 0.14324(1) 0.23304(1)
Cl1 Cl 0.30983(4) 0.07221(2) 0.29082(4)
P1 P 0.30711(4) 0.10223(2) 0.09740(4)
N1 N 0.21835(13) 0.24020(8) 0.18191(12)
N2 N 0.28735(14) 0.20378(8) 0.23840(12)
N3 N 0.58725(14) 0.08307(8) 0.24226(13)
N4 N 0.52418(14) 0.09992(8) 0.27852(12)
N5 N 0.48239(14) 0.22922(9) 0.14101(13)
N6 N 0.46587(14) 0.20993(8) 0.21031(12)
N7 N 0.46319(14) 0.17771(8) 0.36495(12)
C1 C 0.18832(17) 0.27962(10) 0.22580(15)
C2 C 0.23951(18) 0.26727(10) 0.31448(16)
C3 C 0.30146(18) 0.22047(10) 0.31942(15)
C4 C 0.38259(18) 0.19099(11) 0.39504(15)
C5 C 0.68422(17) 0.07976(10) 0.30380(16)
C6 C 0.68259(18) 0.09536(10) 0.38279(16)
C7 C 0.58306(17) 0.10800(9) 0.36463(15)
C8 C 0.53309(17) 0.13141(10) 0.41867(14)
C9 C 0.54953(17) 0.27278(11) 0.16448(16)
C10 C 0.58100(18) 0.28056(10) 0.25368(16)
C11 C 0.52608(17) 0.24094(10) 0.27954(15)
C12 C 0.52129(19) 0.23136(10) 0.36566(15)
C13 C 0.11657(17) 0.32654(10) 0.18057(15)
C14 C 0.01349(18) 0.31825(10) 0.15587(16)
C15 C -0.05132(19) 0.36353(11) 0.11681(16)
C16 C -0.01712(19) 0.41629(10) 0.10217(15)
C17 C 0.08561(19) 0.42371(10) 0.12812(15)
C18 C 0.15334(17) 0.3795(1) 0.16716(14)
C19 C -0.0262(2) 0.26149(11) 0.1718(2)
C20 C -0.0880(3) 0.46551(12) 0.05701(19)
C21 C 0.26361(19) 0.39072(12) 0.19771(17)
C22 C 0.76788(17) 0.0639(1) 0.27985(15)
C23 C 0.77576(17) 0.00765(11) 0.25313(16)
C24 C 0.85501(18) -0.00579(11) 0.23135(16)
C25 C 0.92619(18) 0.03485(11) 0.23469(16)
C26 C 0.91706(18) 0.09011(11) 0.26217(17)
C27 C 0.83961(18) 0.10564(11) 0.28634(16)
C28 C 0.7038(2) -0.03937(12) 0.2516(3)
C29 C 1.0110(2) 0.01871(12) 0.21074(19)
C30 C 0.8384(2) 0.16462(11) 0.3213(2)
C31 C 0.57801(19) 0.30239(13) 0.09984(16)
C32 C 0.5441(2) 0.35900(13) 0.07418(18)
C33 C 0.5737(3) 0.38615(15) 0.0139(2)
C34 C 0.6354(2) 0.35768(16) -0.0193(2)
C35 C 0.6651(2) 0.30265(16) 0.00578(19)
C36 C 0.6392(2) 0.27316(14) 0.06593(18)
C37 C 0.4754(3) 0.38899(12) 0.1073(2)
C38 C 0.6669(3) 0.3892(2) -0.0837(3)
C39 C 0.6750(3) 0.21293(15) 0.0927(3)
C40 C 0.17181(16) 0.11654(9) 0.03733(15)
C41 C 0.11552(17) 0.11968(10) 0.08687(16)
C42 C 0.01211(18) 0.12379(11) 0.04592(17)
C43 C -0.03722(18) 0.12471(11) -0.04518(17)
C44 C 0.01800(17) 0.12282(10) -0.09534(16)
C45 C 0.12152(17) 0.11837(10) -0.05452(15)
C46 C 0.30575(16) 0.02263(10) 0.09108(15)
C47 C 0.36669(17) -0.01103(10) 0.16206(15)
C48 C 0.36787(18) -0.07068(10) 0.15356(16)
C49 C 0.30856(18) -0.09685(10) 0.07412(17)
C50 C 0.24867(17) -0.06387(10) 0.00296(17)
C51 C 0.24723(16) -0.00459(10) 0.01195(16)
C52 C 0.35856(16) 0.11698(9) 0.01662(14)
C53 C 0.33293(16) 0.16592(10) -0.03681(15)
C54 C 0.38060(18) 0.17877(10) -0.09109(16)
C55 C 0.45525(19) 0.14281(10) -0.09326(17)
C56 C 0.48133(18) 0.09373(10) -0.04059(16)
C57 C 0.43390(17) 0.08079(10) 0.01291(15)
H1 H 0.19440 0.23820 0.12100
H2 H 0.56710 0.07490 0.18290
H3 H 0.45160 0.21430 0.08440
H4 H 0.23390 0.28620 0.36130
H5 H 0.40940 0.21560 0.44640
H6 H 0.35870 0.15540 0.40990
H7 H 0.73710 0.09780 0.43710
H8 H 0.49540 0.10100 0.43090
H9 H 0.58210 0.14690 0.47360
H10 H 0.62800 0.30700 0.28920
H11 H 0.48940 0.26420 0.37900
H12 H 0.58900 0.22740 0.41070
H13 H -0.11950 0.35810 0.10080
H14 H 0.10940 0.45900 0.11890
H15 H -0.09590 0.26530 0.15940
H16 H -0.01810 0.23250 0.13440
H17 H 0.01060 0.25070 0.23220
H18 H -0.11470 0.46010 -0.00550
H19 H -0.14170 0.46570 0.07550
H20 H -0.05280 0.50150 0.07220
H21 H 0.29550 0.38870 0.26070
H22 H 0.29210 0.36230 0.17320
H23 H 0.27370 0.42830 0.17890
H24 H 0.86100 -0.04300 0.21390
H25 H 0.96400 0.11760 0.26440
H26 H 0.70800 -0.07070 0.21590
H27 H 0.72100 -0.05270 0.31040
H28 H 0.63680 -0.02440 0.22760
H29 H 0.98620 0.01550 0.14800
H30 H 1.06200 0.04780 0.23140
H31 H 1.03890 -0.01750 0.23740
H32 H 0.88170 0.18930 0.30670
H33 H 0.77130 0.17950 0.29570
H34 H 0.86130 0.16290 0.38400
H35 H 0.55360 0.42370 -0.00360
H36 H 0.70460 0.28420 -0.01780
H37 H 0.50790 0.39230 0.17020
H38 H 0.46020 0.42670 0.08170
H39 H 0.41460 0.36740 0.09100
H40 H 0.65440 0.42960 -0.08220
H41 H 0.73700 0.38300 -0.06740
H42 H 0.62910 0.37480 -0.14200
H43 H 0.62120 0.18650 0.06300
H44 H 0.72980 0.20470 0.07740
H45 H 0.69680 0.20900 0.15510
H46 H 0.14800 0.11910 0.14790
H47 H -0.02460 0.12650 0.07960
H48 H -0.10680 0.12610 -0.07230
H49 H -0.01480 0.12470 -0.15630
H50 H 0.15800 0.11610 -0.08850
H51 H 0.40660 0.00660 0.21510
H52 H 0.40860 -0.09270 0.20150
H53 H 0.30980 -0.13660 0.06890
H54 H 0.20770 -0.08120 -0.04990
H55 H 0.20800 0.01780 -0.03610
H56 H 0.28340 0.19040 -0.03560
H57 H 0.36220 0.21140 -0.12650
H58 H 0.48810 0.15200 -0.12870
H59 H 0.53110 0.06960 -0.04220
H60 H 0.45150 0.04770 0.04720
Cl2 Cl 0.26029(4) 0.28697(2) 0.03011(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 Cl1 2.431 1_555 1_555
P1 Ru1 2.286 1_555 1_555
N1 N2 1.356 1_555 1_555
N2 Ru1 2.072 1_555 1_555
N3 N4 1.358 1_555 1_555
N4 Ru1 2.076 1_555 1_555
N5 N6 1.355 1_555 1_555
N6 Ru1 2.051 1_555 1_555
N7 Ru1 2.168 1_555 1_555
C1 N1 1.357 1_555 1_555
C2 C1 1.386 1_555 1_555
C3 N2 1.340 1_555 1_555
C4 N7 1.497 1_555 1_555
C5 N3 1.368 1_555 1_555
C6 C5 1.380 1_555 1_555
C7 N4 1.350 1_555 1_555
C8 N7 1.501 1_555 1_555
C9 N5 1.353 1_555 1_555
C10 C9 1.378 1_555 1_555
C11 N6 1.338 1_555 1_555
C12 N7 1.508 1_555 1_555
C13 C1 1.486 1_555 1_555
C14 C13 1.406 1_555 1_555
C15 C14 1.387 1_555 1_555
C16 C15 1.385 1_555 1_555
C17 C16 1.395 1_555 1_555
C18 C13 1.400 1_555 1_555
C19 C14 1.510 1_555 1_555
C20 C16 1.520 1_555 1_555
C21 C18 1.503 1_555 1_555
C22 C5 1.487 1_555 1_555
C23 C22 1.402 1_555 1_555
C24 C23 1.391 1_555 1_555
C25 C24 1.392 1_555 1_555
C26 C25 1.390 1_555 1_555
C27 C22 1.402 1_555 1_555
C28 C23 1.513 1_555 1_555
C29 C25 1.505 1_555 1_555
C30 C27 1.494 1_555 1_555
C31 C9 1.481 1_555 1_555
C32 C31 1.410 1_555 1_555
C33 C32 1.403 1_555 1_555
C34 C33 1.409 1_555 1_555
C35 C34 1.361 1_555 1_555
C36 C31 1.419 1_555 1_555
C37 C32 1.508 1_555 1_555
C38 C34 1.525 1_555 1_555
C39 C36 1.498 1_555 1_555
C40 P1 1.845 1_555 1_555
C41 C40 1.394 1_555 1_555
C42 C41 1.385 1_555 1_555
C43 C42 1.389 1_555 1_555
C44 C43 1.388 1_555 1_555
C45 C40 1.401 1_555 1_555
C46 P1 1.854 1_555 1_555
C47 C46 1.392 1_555 1_555
C48 C47 1.395 1_555 1_555
C49 C48 1.390 1_555 1_555
C50 C49 1.381 1_555 1_555
C51 C46 1.394 1_555 1_555
C52 P1 1.833 1_555 1_555
C53 C52 1.398 1_555 1_555
C54 C53 1.389 1_555 1_555
C55 C54 1.391 1_555 1_555
C56 C55 1.394 1_555 1_555
C57 C52 1.411 1_555 1_555
H1 N1 0.930 1_555 1_555
H2 N3 0.930 1_555 1_555
H3 N5 0.930 1_555 1_555
H4 C2 0.931 1_555 1_555
H5 C4 0.969 1_555 1_555
H6 C4 0.971 1_555 1_555
H7 C6 0.930 1_555 1_555
H8 C8 0.970 1_555 1_555
H9 C8 0.970 1_555 1_555
H10 C10 0.931 1_555 1_555
H11 C12 0.969 1_555 1_555
H12 C12 0.970 1_555 1_555
H13 C15 0.931 1_555 1_555
H14 C17 0.929 1_555 1_555
H15 C19 0.960 1_555 1_555
H16 C19 0.960 1_555 1_555
H17 C19 0.960 1_555 1_555
H18 C20 0.960 1_555 1_555
H19 C20 0.959 1_555 1_555
H20 C20 0.961 1_555 1_555
H21 C21 0.960 1_555 1_555
H22 C21 0.960 1_555 1_555
H23 C21 0.961 1_555 1_555
H24 C24 0.929 1_555 1_555
H25 C26 0.929 1_555 1_555
H26 C28 0.960 1_555 1_555
H27 C28 0.959 1_555 1_555
H28 C28 0.960 1_555 1_555
H29 C29 0.960 1_555 1_555
H30 C29 0.960 1_555 1_555
H31 C29 0.961 1_555 1_555
H32 C30 0.960 1_555 1_555
H33 C30 0.960 1_555 1_555
H34 C30 0.960 1_555 1_555
H35 C33 0.929 1_555 1_555
H36 C35 0.930 1_555 1_555
H37 C37 0.961 1_555 1_555
H38 C37 0.961 1_555 1_555
H39 C37 0.959 1_555 1_555
H40 C38 0.960 1_555 1_555
H41 C38 0.959 1_555 1_555
H42 C38 0.960 1_555 1_555
H43 C39 0.960 1_555 1_555
H44 C39 0.959 1_555 1_555
H45 C39 0.960 1_555 1_555
H46 C41 0.930 1_555 1_555
H47 C42 0.929 1_555 1_555
H48 C43 0.930 1_555 1_555
H49 C44 0.930 1_555 1_555
H50 C45 0.930 1_555 1_555
H51 C47 0.931 1_555 1_555
H52 C48 0.929 1_555 1_555
H53 C49 0.929 1_555 1_555
H54 C50 0.929 1_555 1_555
H55 C51 0.929 1_555 1_555
H56 C53 0.930 1_555 1_555
H57 C54 0.931 1_555 1_555
H58 C55 0.931 1_555 1_555
H59 C56 0.930 1_555 1_555
H60 C57 0.930 1_555 1_555
C2 C3 1.398 1_555 1_555
C3 C4 1.495 1_555 1_555
C6 C7 1.394 1_555 1_555
C7 C8 1.484 1_555 1_555
C10 C11 1.405 1_555 1_555
C11 C12 1.487 1_555 1_555
C17 C18 1.390 1_555 1_555
C26 C27 1.403 1_555 1_555
C35 C36 1.394 1_555 1_555
C44 C45 1.387 1_555 1_555
C50 C51 1.388 1_555 1_555
C56 C57 1.376 1_555 1_555
#END

data_CSD_CIF_GABROT
_audit_creation_date 2016-01-25
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD GABROT
_database_code_depnum_ccdc_archive 'CCDC 1036938'
_chemical_formula_sum 'C34 H26 Cl1 N4 O10 Tb1'
_chemical_formula_moiety
;
(C34 H24 N4 O9 Tb1 1+)n,n(H2 O1),n(Cl1 1-)
;
_journal_coden_Cambridge 1350
_journal_volume 18
_journal_year 2016
_journal_page_first 1190
_journal_name_full 'CrystEngComm '
loop_
_publ_author_name
"Cong Xu"
"A.M.Kirillov"
"Yubo Shu"
"Yan Liu"
"Lirong Guo"
"Lizi Yang"
"Wei Dou"
"Wei Liu"
"Chunyang Chen"
"Xin Huang"
"Jiayao Zhang"
"Weisheng Liu"
_chemical_name_systematic
;
catena-(bis(μ₃-1,3-bis(4-Carboxylatophenyl)-1H-imidazol-3-ium)-aqua-terbium
 chloride monohydrate)
;
_cell_volume   3062.036
_exptl_crystal_colour 'light yellow'
_exptl_crystal_density_diffrn 1.833
_exptl_special_details
;
Luminescent

;
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 296
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0404
_refine_ls_wR_factor_gt 0.0404
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 8.860(5)
_cell_length_b 20.463(11)
_cell_length_c 18.141(8)
_cell_angle_alpha 90
_cell_angle_beta 111.41(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
Tb 1.94
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Tb1 Tb 0.25825(3) -0.51250(2) -0.04911(2)
O1 O 0.3416(5) -0.3213(2) -0.1158(2)
O2 O 0.3851(5) -0.62020(18) -0.0068(2)
H1 H 0.48410 -0.61580 0.02690
H2 H 0.38770 -0.64210 -0.04740
O3 O -0.5185(4) -0.48315(18) -0.9263(2)
O4 O -0.0104(5) -0.4797(2) -0.1119(2)
O5 O -0.7357(5) -0.4210(2) -0.9535(2)
O6 O 0.2787(5) -0.4256(2) -0.1199(2)
N1 N -0.3643(6) -0.3541(2) -0.5841(3)
N2 N -0.2038(6) -0.3389(2) -0.4635(3)
C1 C -0.6281(7) -0.3745(3) -0.7945(3)
H3 H -0.72160 -0.35580 -0.83060
C2 C 0.0654(7) -0.4162(3) -0.2775(4)
H4 H 0.08710 -0.45760 -0.25480
C3 C -0.4042(8) -0.2952(3) -0.5605(4)
H5 H -0.48500 -0.26680 -0.59090
C4 C -0.3043(8) -0.2861(3) -0.4850(4)
H6 H -0.30390 -0.25030 -0.45330
C5 C 0.1171(7) -0.3016(3) -0.2704(4)
H7 H 0.17150 -0.26510 -0.24270
C6 C -0.0786(7) -0.3481(3) -0.3857(3)
C7 C 0.1482(6) -0.3625(3) -0.2350(3)
C8 C 0.2634(7) -0.3692(3) -0.1506(4)
C9 C 0.0050(8) -0.2944(3) -0.3472(4)
H8 H -0.01270 -0.25380 -0.37180
C10 C -0.5488(6) -0.4232(3) -0.8192(3)
C11 C -0.5700(7) -0.3533(3) -0.7169(3)
H9 H -0.62390 -0.32040 -0.70090
C12 C -0.1269(6) -0.4517(3) -0.1021(3)
C13 C -0.4319(7) -0.3810(3) -0.6633(3)
C14 C -0.3557(7) -0.4325(3) -0.6847(3)
H10 H -0.26590 -0.45250 -0.64750
C15 C -0.6034(7) -0.4424(3) -0.9040(3)
C16 C -0.0489(7) -0.4091(3) -0.3530(3)
H11 H -0.10460 -0.44520 -0.38100
C17 C -0.4152(7) -0.4538(3) -0.7627(3)
H12 H -0.36570 -0.48880 -0.77760
C18 C -0.2422(7) -0.3802(3) -0.5242(4)
H13 H -0.19280 -0.42020 -0.52470
C19 C -0.2520(6) -0.4223(3) -0.1747(3)
C20 C -0.2831(7) -0.4489(3) -0.2488(3)
H14 H -0.22600 -0.48590 -0.25330
C21 C -0.3968(7) -0.4222(3) -0.3166(4)
H15 H -0.41890 -0.44140 -0.36590
C22 C -0.3379(7) -0.3675(3) -0.1691(3)
H16 H -0.32150 -0.34950 -0.11970
O7 O -1.1635(5) -0.41900(19) -0.8442(2)
O8 O -0.1478(5) -0.4453(2) -0.0378(2)
O9 O -1.2859(5) -0.32266(19) -0.8498(2)
N3 N -0.5852(5) -0.3353(2) -0.3792(3)
N4 N -0.7597(5) -0.3190(2) -0.4966(3)
C23 C -1.1830(7) -0.3649(3) -0.8153(3)
C24 C -1.0727(6) -0.3523(3) -0.7306(3)
C25 C -0.8693(7) -0.3309(3) -0.5767(3)
C26 C -0.9493(7) -0.3959(3) -0.6932(3)
H17 H -0.93540 -0.43260 -0.72030
C27 C -0.6887(7) -0.3644(3) -0.4428(3)
H18 H -0.70830 -0.40910 -0.44870
C28 C -1.0930(7) -0.2985(3) -0.6900(3)
H19 H -1.17540 -0.26900 -0.71540
C29 C -0.7002(7) -0.2583(3) -0.4673(4)
H20 H -0.72890 -0.21830 -0.49290
C30 C -0.5906(7) -0.2692(3) -0.3931(3)
H21 H -0.53010 -0.23750 -0.35790
C31 C -0.9931(7) -0.2871(3) -0.6118(4)
H22 H -1.00920 -0.25120 -0.58410
C32 C -0.4760(7) -0.3663(3) -0.3084(3)
C33 C -0.8452(7) -0.3854(3) -0.6151(4)
H23 H -0.76190 -0.41460 -0.58970
C34 C -0.4490(7) -0.3391(3) -0.2368(4)
H24 H -0.50450 -0.30150 -0.23280
Cl1 Cl -0.50000 -0.50000 -0.50000
Cl2 Cl 0.00000 -0.50000 -0.50000
O10 O 0.0046(7) -0.1727(3) -0.4670(4)
H25 H 0.08190 -0.14910 -0.46890
H26 H -0.08290 -0.15080 -0.48300
Tb1* Tb -0.74175(3) -0.51250(2) -1.04911(2)
Tb1B Tb -1.25825(3) -0.48750(2) -0.95089(2)
Tb1B* Tb -0.25825(3) -0.48750(2) -0.95089(2)
Tb1B** Tb -0.25825(3) -0.48750(2) 0.04911(2)
O3* O 0.4815(4) -0.48315(18) 0.0737(2)
O3B O 0.5185(4) -0.51685(18) -0.0737(2)
O5* O 0.2643(5) -0.4210(2) 0.0465(2)
O7B O 0.1635(5) -0.58100(19) -0.1558(2)
O8B O 0.1478(5) -0.5547(2) 0.0378(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Tb1 O2 2.466 1_555 1_555
O1 C8 1.233 1_555 1_555
O2 H1 0.872 1_555 1_555
H2 O2 0.870 1_555 1_555
O3 C15 1.283 1_555 1_555
O4 Tb1 2.331 1_555 1_555
O5 C15 1.266 1_555 1_555
O6 Tb1 2.239 1_555 1_555
N1 C3 1.368 1_555 1_555
N2 C4 1.363 1_555 1_555
C1 H3 0.930 1_555 1_555
C2 H4 0.931 1_555 1_555
C3 H5 0.931 1_555 1_555
C4 C3 1.345 1_555 1_555
H6 C4 0.931 1_555 1_555
C5 H7 0.931 1_555 1_555
C6 N2 1.454 1_555 1_555
C7 C2 1.388 1_555 1_555
C8 O6 1.267 1_555 1_555
C9 C5 1.392 1_555 1_555
H8 C9 0.929 1_555 1_555
C10 C1 1.385 1_555 1_555
C11 C1 1.381 1_555 1_555
H9 C11 0.931 1_555 1_555
C12 O4 1.249 1_555 1_555
C13 N1 1.448 1_555 1_555
C14 C13 1.381 1_555 1_555
H10 C14 0.929 1_555 1_555
C15 C10 1.487 1_555 1_555
C16 C2 1.382 1_555 1_555
H11 C16 0.930 1_555 1_555
C17 C10 1.399 1_555 1_555
H12 C17 0.930 1_555 1_555
C18 N1 1.333 1_555 1_555
H13 C18 0.930 1_555 1_555
C19 C12 1.503 1_555 1_555
C20 C19 1.382 1_555 1_555
H14 C20 0.931 1_555 1_555
C21 C20 1.386 1_555 1_555
H15 C21 0.930 1_555 1_555
C22 C19 1.380 1_555 1_555
H16 C22 0.930 1_555 1_555
O7 C23 1.263 1_555 1_555
O8 C12 1.253 1_555 1_555
O9 C23 1.246 1_555 1_555
N3 C27 1.324 1_555 1_555
N4 C25 1.443 1_555 1_555
C23 C24 1.512 1_555 1_555
C24 C26 1.382 1_555 1_555
C25 C31 1.379 1_555 1_555
C26 H17 0.930 1_555 1_555
C27 N4 1.328 1_555 1_555
H18 C27 0.930 1_555 1_555
C28 C24 1.372 1_555 1_555
H19 C28 0.930 1_555 1_555
C29 N4 1.378 1_555 1_555
H20 C29 0.930 1_555 1_555
C30 N3 1.374 1_555 1_555
H21 C30 0.931 1_555 1_555
C31 C28 1.391 1_555 1_555
H22 C31 0.930 1_555 1_555
C32 C21 1.378 1_555 1_555
C33 C25 1.372 1_555 1_555
H23 C33 0.930 1_555 1_555
C34 C22 1.390 1_555 1_555
H24 C34 0.930 1_555 1_555
O10 H25 0.849 1_555 1_555
H26 O10 0.850 1_555 1_555
Tb1* O3 2.453 1_555 1_555
Tb1B O7 2.287 1_555 1_555
Tb1B* O3 2.505 1_555 1_555
Tb1B** O8 2.306 1_555 1_555
O3* Tb1 2.453 1_555 1_555
O3B Tb1 2.505 1_555 1_555
O5* Tb1 2.540 1_555 1_555
O7B Tb1 2.287 1_555 1_555
O8B Tb1 2.306 1_555 1_555
O5 Tb1* 2.540 1_555 1_555
N2 C18 1.330 1_555 1_555
C5 C7 1.383 1_555 1_555
C6 C9 1.366 1_555 1_555
C6 C16 1.366 1_555 1_555
C7 C8 1.505 1_555 1_555
C11 C13 1.377 1_555 1_555
C14 C17 1.388 1_555 1_555
N3 C32 1.443 1_555 1_555
C26 C33 1.396 1_555 1_555
C29 C30 1.360 1_555 1_555
C32 C34 1.352 1_555 1_555
#END

data_CSD_CIF_GAFBAS
_audit_creation_date 2011-02-28
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD GAFBAS
_database_code_depnum_ccdc_archive 'CCDC 777505'
_chemical_formula_sum 'C20 H27 Cl1 N4 Ru1 S2'
_chemical_formula_moiety
;
C20 H27 N4 Ru1 S2 1+,Cl1 1-
;
_journal_coden_Cambridge 1220
_journal_volume 16
_journal_year 2010
_journal_page_first 10818
_journal_name_full 'Chem.-Eur.J. '
loop_
_publ_author_name
"M.L.Soriano"
"J.T.Lenthall"
"K.M.Anderson"
"S.J.Smith"
"J.W.Steed"
_chemical_name_systematic
;
((1,2,3,4,5,6-η)-1-Isopropyl-4-methylbenzene)(N-methyl-N'-(2-((methylcarbamot
hioyl)amino)phenyl)carbamimidothioato)ruthenium chloride
;
_cell_volume   3371.864
_exptl_crystal_colour 'red'
_exptl_crystal_density_diffrn 1.549
_exptl_crystal_description 'small plate'
_diffrn_ambient_temperature 120
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.039
_refine_ls_wR_factor_gt 0.039
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.9266(9)
_cell_length_b 14.8915(13)
_cell_length_c 24.231(2)
_cell_angle_alpha 74.849(2)
_cell_angle_beta 80.322(2)
_cell_angle_gamma 79.488(2)
_cell_formula_units_Z 6
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
Ru 1.46
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ru1 Ru 0.47320(3) 0.60701(2) 0.186601(14)
S1 S 0.66144(10) 0.61749(7) 0.10788(4)
N1 N 0.7751(3) 0.4344(2) 0.11422(15)
H1 H 0.77070 0.37400 0.12800
C1 C 0.3099(4) 0.6640(3) 0.24948(18)
Cl1 Cl 1.11733(11) 0.37693(7) 0.20332(6)
Ru2 Ru 1.50176(3) -0.02430(2) 0.184442(15)
S2 S 0.63016(10) 0.58060(7) 0.25796(5)
N2 N 0.5739(3) 0.4751(2) 0.17551(14)
C2 C 0.2741(4) 0.5822(3) 0.23923(19)
H2 H 0.27040 0.52450 0.27150
Cl2 Cl 0.86532(11) 0.21196(8) 0.14439(6)
S3 S 1.30788(10) -0.02970(7) 0.26100(5)
N3 N 0.8018(3) 0.4244(2) 0.24041(15)
H3 H 0.88730 0.39570 0.23630
C3 C 0.2715(4) 0.5750(3) 0.18256(19)
H4 H 0.26480 0.51240 0.17620
Ru3 Ru 0.28445(4) 0.35213(2) 0.474223(15)
Cl3 Cl 0.84699(11) 0.08184(8) 0.41151(5)
S4 S 1.34829(10) -0.01519(7) 0.11436(5)
N4 N 0.8977(3) 0.5582(2) 0.21389(15)
H5 H 0.97450 0.52280 0.20400
C4 C 0.2993(4) 0.6490(3) 0.13405(18)
C5 C 0.3382(4) 0.7300(3) 0.14464(18)
H6 H 0.37920 0.77690 0.11140
S5 S 0.12631(12) 0.32139(8) 0.56287(5)
C6 C 0.3408(4) 0.7379(3) 0.20060(18)
H7 H 0.38590 0.78940 0.20590
S6 S 0.45944(12) 0.27990(8) 0.53476(5)
C7 C 0.3171(5) 0.6738(3) 0.30936(19)
H8 H 0.22540 0.69890 0.32600
H9 H 0.38260 0.71680 0.30730
H10 H 0.34790 0.61210 0.33360
C8 C 0.2920(4) 0.6456(3) 0.07275(19)
H11 H 0.36170 0.68360 0.04700
C9 C 0.1481(5) 0.6927(4) 0.0557(2)
H12 H 0.12860 0.75620 0.06230
H13 H 0.07780 0.65540 0.07920
H14 H 0.14650 0.69620 0.01480
C10 C 0.3262(5) 0.5466(3) 0.0630(2)
H15 H 0.41550 0.51690 0.07620
H16 H 0.33110 0.54960 0.02180
H17 H 0.25420 0.50940 0.08470
N5 N 1.1896(3) 0.1544(2) 0.24400(15)
H18 H 1.19440 0.21400 0.22730
C11 C 0.8917(4) 0.4622(3) 0.07112(19)
H19 H 0.94240 0.40700 0.05800
H20 H 0.95350 0.48850 0.08830
H21 H 0.85730 0.50960 0.03820
N6 N 1.3988(3) 0.1080(2) 0.18938(14)
C12 C 0.6755(4) 0.4956(3) 0.13365(17)
N7 N 1.1836(3) 0.1499(2) 0.11812(15)
H22 H 1.09990 0.18160 0.12090
C13 C 0.5848(4) 0.3912(3) 0.22030(17)
C14 C 0.4810(4) 0.3340(3) 0.23373(17)
H23 H 0.40140 0.35250 0.21420
N8 N 1.0759(3) 0.0214(2) 0.14370(16)
H24 H 0.99870 0.06110 0.14490
C15 C 0.4944(4) 0.2499(3) 0.27573(17)
H25 H 0.42440 0.21070 0.28460
C16 C 0.6101(4) 0.2235(3) 0.30446(17)
H26 H 0.62150 0.16460 0.33160
C17 C 0.7086(4) 0.2820(3) 0.29401(17)
H27 H 0.78560 0.26460 0.31510
C18 C 0.6955(4) 0.3669(3) 0.25249(17)
C19 C 0.7855(4) 0.5169(3) 0.23467(17)
C20 C 0.9022(4) 0.6581(3) 0.2064(2)
H28 H 0.99760 0.67060 0.19400
H29 H 0.86830 0.67580 0.24300
H30 H 0.84380 0.69490 0.17700
C21 C 1.6567(4) -0.0957(3) 0.24394(19)
N9 N 0.1103(4) 0.1348(3) 0.58158(16)
H31 H 0.13130 0.08220 0.56990
C22 C 1.6341(4) -0.1592(3) 0.2127(2)
H32 H 1.58880 -0.21510 0.23430
N10 N 0.2379(3) 0.2172(2) 0.49737(15)
C23 C 1.6447(4) -0.1358(3) 0.15272(19)
H33 H 1.60880 -0.17590 0.13290
N11 N 0.5427(3) 0.1570(2) 0.46222(15)
H34 H 0.61620 0.14510 0.43790
C24 C 1.6830(4) -0.0465(3) 0.11991(19)
N12 N 0.7045(4) 0.1939(2) 0.50382(17)
H35 H 0.76110 0.15540 0.48550
C25 C 1.7055(4) 0.0165(3) 0.15147(19)
H36 H 1.71290 0.08330 0.13100
C26 C 1.6935(4) -0.0095(3) 0.2128(2)
H37 H 1.69110 0.04040 0.23390
C27 C 1.6404(5) -0.1226(4) 0.3099(2)
H38 H 1.71730 -0.17070 0.32300
H39 H 1.55300 -0.14740 0.32470
H40 H 1.64040 -0.06690 0.32430
C28 C 1.6975(5) -0.0249(3) 0.0551(2)
H41 H 1.62110 -0.04960 0.04420
C29 C 1.6851(6) 0.0805(4) 0.0271(2)
H42 H 1.59540 0.11200 0.04120
H43 H 1.69270 0.09030 -0.01490
H44 H 1.75920 0.10660 0.03680
C30 C 1.8357(5) -0.0783(4) 0.0326(2)
H45 H 1.83970 -0.14560 0.05070
H46 H 1.91260 -0.05460 0.04210
H47 H 1.84230 -0.06840 -0.00930
C31 C 1.0696(4) 0.1323(3) 0.28569(19)
H48 H 1.04850 0.17690 0.31050
H49 H 1.08920 0.06830 0.30940
H50 H 0.99030 0.13700 0.26540
C32 C 1.2923(4) 0.0909(3) 0.22939(17)
C33 C 1.3962(4) 0.1857(3) 0.14089(17)
C34 C 1.5040(4) 0.2389(3) 0.12614(18)
H51 H 1.57530 0.22570 0.15000
C35 C 1.5077(4) 0.3108(3) 0.07685(18)
H52 H 1.58080 0.34760 0.06740
C36 C 1.4062(5) 0.3298(3) 0.04110(18)
H53 H 1.40920 0.37970 0.00740
C37 C 1.2996(4) 0.2760(3) 0.05448(18)
H54 H 1.22960 0.28880 0.03000
C38 C 1.2959(4) 0.2032(3) 0.10388(18)
C39 C 1.1933(4) 0.0573(3) 0.12751(17)
C40 C 1.0646(5) -0.0788(3) 0.1597(2)
H55 H 0.96710 -0.08710 0.16960
H56 H 1.11420 -0.10980 0.19290
H57 H 1.10510 -0.10680 0.12710
C41 C 0.4278(5) 0.4466(3) 0.41585(18)
C42 C 0.3997(4) 0.3827(3) 0.38616(17)
H58 H 0.47610 0.33470 0.37460
C43 C 0.2625(4) 0.3746(3) 0.38338(18)
H59 H 0.24490 0.32050 0.36970
C44 C 0.1481(4) 0.4297(3) 0.40808(18)
C45 C 0.1786(5) 0.4918(3) 0.43830(19)
H60 H 0.10190 0.52120 0.46330
C46 C 0.3159(5) 0.5011(3) 0.44177(18)
H61 H 0.33350 0.53620 0.46920
C47 C 0.5754(5) 0.4558(4) 0.4186(2)
H62 H 0.61330 0.49420 0.38190
H63 H 0.63080 0.39330 0.42610
H64 H 0.57810 0.48610 0.44980
C48 C -0.0008(5) 0.4249(4) 0.4029(2)
H65 H -0.06030 0.44120 0.43750
C49 C -0.0425(5) 0.5000(4) 0.3496(2)
H66 H -0.02250 0.56100 0.35170
H67 H -0.14160 0.50410 0.34810
H68 H 0.00990 0.48300 0.31480
C50 C -0.0248(6) 0.3285(4) 0.3998(3)
H69 H 0.01480 0.28040 0.43120
H70 H 0.01950 0.31580 0.36270
H71 H -0.12430 0.32690 0.40340
C51 C 0.0268(5) 0.1327(4) 0.6372(2)
H72 H 0.06030 0.07610 0.66540
H73 H -0.06980 0.13190 0.63360
H74 H 0.03370 0.18870 0.65010
C52 C 0.1570(4) 0.2113(3) 0.54732(19)
C53 C 0.2874(4) 0.1431(3) 0.46987(17)
C54 C 0.1931(5) 0.0983(3) 0.45448(19)
H75 H 0.09730 0.11520 0.46560
C55 C 0.2345(5) 0.0303(3) 0.4236(2)
H76 H 0.16810 0.00090 0.41350
C56 C 0.3737(5) 0.0054(3) 0.40752(19)
H77 H 0.40360 -0.04140 0.38620
C57 C 0.4698(4) 0.0487(3) 0.42247(18)
H78 H 0.56530 0.03000 0.41190
C58 C 0.4292(4) 0.1193(3) 0.45277(18)
C59 C 0.5702(5) 0.2060(3) 0.49782(19)
C60 C 0.7637(5) 0.2391(4) 0.5380(3)
H79 H 0.86320 0.21700 0.53650
H80 H 0.72010 0.22350 0.57800
H81 H 0.74810 0.30740 0.52270
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 S1 2.430 1_555 1_555
S1 C12 1.746 1_555 1_555
N1 H1 0.880 1_555 1_555
C1 Ru1 2.239 1_555 1_555
Ru2 S3 2.435 1_555 1_555
S2 Ru1 2.429 1_555 1_555
N2 Ru1 2.097 1_555 1_555
C2 Ru1 2.200 1_555 1_555
H2 C2 1.001 1_555 1_555
S3 C32 1.748 1_555 1_555
N3 H3 0.880 1_555 1_555
C3 Ru1 2.164 1_555 1_555
H4 C3 0.999 1_555 1_555
Ru3 S5 2.429 1_555 1_555
S4 Ru2 2.428 1_555 1_555
N4 H5 0.880 1_555 1_555
C4 Ru1 2.218 1_555 1_555
C5 Ru1 2.185 1_555 1_555
H6 C5 1.001 1_555 1_555
S5 C52 1.739 1_555 1_555
C6 Ru1 2.214 1_555 1_555
H7 C6 1.001 1_555 1_555
S6 Ru3 2.382 1_555 1_555
C7 C1 1.510 1_555 1_555
H8 C7 0.981 1_555 1_555
H9 C7 0.980 1_555 1_555
H10 C7 0.979 1_555 1_555
C8 C4 1.514 1_555 1_555
H11 C8 1.001 1_555 1_555
C9 C8 1.544 1_555 1_555
H12 C9 0.979 1_555 1_555
H13 C9 0.981 1_555 1_555
H14 C9 0.981 1_555 1_555
C10 C8 1.522 1_555 1_555
H15 C10 0.981 1_555 1_555
H16 C10 0.981 1_555 1_555
H17 C10 0.980 1_555 1_555
N5 H18 0.880 1_555 1_555
C11 N1 1.464 1_555 1_555
H19 C11 0.981 1_555 1_555
H20 C11 0.981 1_555 1_555
H21 C11 0.980 1_555 1_555
N6 Ru2 2.071 1_555 1_555
C12 N1 1.330 1_555 1_555
N7 H22 0.879 1_555 1_555
C13 N2 1.425 1_555 1_555
C14 C13 1.398 1_555 1_555
H23 C14 0.950 1_555 1_555
N8 H24 0.880 1_555 1_555
C15 C14 1.393 1_555 1_555
H25 C15 0.950 1_555 1_555
C16 C15 1.385 1_555 1_555
H26 C16 0.950 1_555 1_555
C17 C16 1.375 1_555 1_555
H27 C17 0.950 1_555 1_555
C18 N3 1.424 1_555 1_555
C19 S2 1.746 1_555 1_555
C20 N4 1.459 1_555 1_555
H28 C20 0.980 1_555 1_555
H29 C20 0.979 1_555 1_555
H30 C20 0.981 1_555 1_555
C21 Ru2 2.219 1_555 1_555
N9 H31 0.880 1_555 1_555
C22 Ru2 2.202 1_555 1_555
H32 C22 0.999 1_555 1_555
N10 Ru3 2.056 1_555 1_555
C23 Ru2 2.191 1_555 1_555
H33 C23 1.000 1_555 1_555
N11 H34 0.880 1_555 1_555
C24 Ru2 2.213 1_555 1_555
N12 H35 0.879 1_555 1_555
C25 Ru2 2.179 1_555 1_555
H36 C25 0.999 1_555 1_555
C26 Ru2 2.194 1_555 1_555
H37 C26 1.001 1_555 1_555
C27 C21 1.531 1_555 1_555
H38 C27 0.980 1_555 1_555
H39 C27 0.980 1_555 1_555
H40 C27 0.980 1_555 1_555
C28 C24 1.506 1_555 1_555
H41 C28 1.000 1_555 1_555
C29 C28 1.530 1_555 1_555
H42 C29 0.979 1_555 1_555
H43 C29 0.981 1_555 1_555
H44 C29 0.979 1_555 1_555
C30 C28 1.546 1_555 1_555
H45 C30 0.980 1_555 1_555
H46 C30 0.980 1_555 1_555
H47 C30 0.980 1_555 1_555
C31 N5 1.453 1_555 1_555
H48 C31 0.981 1_555 1_555
H49 C31 0.980 1_555 1_555
H50 C31 0.979 1_555 1_555
C32 N5 1.327 1_555 1_555
C33 N6 1.417 1_555 1_555
C34 C33 1.390 1_555 1_555
H51 C34 0.949 1_555 1_555
C35 C34 1.380 1_555 1_555
H52 C35 0.950 1_555 1_555
C36 C35 1.381 1_555 1_555
H53 C36 0.950 1_555 1_555
C37 C36 1.387 1_555 1_555
H54 C37 0.950 1_555 1_555
C38 N7 1.429 1_555 1_555
C39 S4 1.744 1_555 1_555
C40 N8 1.461 1_555 1_555
H55 C40 0.980 1_555 1_555
H56 C40 0.979 1_555 1_555
H57 C40 0.982 1_555 1_555
C41 Ru3 2.240 1_555 1_555
C42 Ru3 2.221 1_555 1_555
H58 C42 1.000 1_555 1_555
C43 Ru3 2.180 1_555 1_555
H59 C43 1.000 1_555 1_555
C44 Ru3 2.219 1_555 1_555
C45 Ru3 2.180 1_555 1_555
H60 C45 1.000 1_555 1_555
C46 Ru3 2.213 1_555 1_555
H61 C46 1.000 1_555 1_555
C47 C41 1.510 1_555 1_555
H62 C47 0.980 1_555 1_555
H63 C47 0.980 1_555 1_555
H64 C47 0.983 1_555 1_555
C48 C44 1.520 1_555 1_555
H65 C48 0.999 1_555 1_555
C49 C48 1.532 1_555 1_555
H66 C49 0.980 1_555 1_555
H67 C49 0.981 1_555 1_555
H68 C49 0.981 1_555 1_555
C50 C48 1.520 1_555 1_555
H69 C50 0.980 1_555 1_555
H70 C50 0.981 1_555 1_555
H71 C50 0.981 1_555 1_555
C51 N9 1.455 1_555 1_555
H72 C51 0.980 1_555 1_555
H73 C51 0.980 1_555 1_555
H74 C51 0.981 1_555 1_555
C52 N9 1.331 1_555 1_555
C53 N10 1.407 1_555 1_555
C54 C53 1.391 1_555 1_555
H75 C54 0.950 1_555 1_555
C55 C54 1.377 1_555 1_555
H76 C55 0.950 1_555 1_555
C56 C55 1.381 1_555 1_555
H77 C56 0.950 1_555 1_555
C57 C56 1.386 1_555 1_555
H78 C57 0.949 1_555 1_555
C58 N11 1.422 1_555 1_555
C59 S6 1.722 1_555 1_555
C60 N12 1.444 1_555 1_555
H79 C60 0.980 1_555 1_555
H80 C60 0.979 1_555 1_555
H81 C60 0.980 1_555 1_555
C1 C2 1.420 1_555 1_555
C1 C6 1.424 1_555 1_555
N2 C12 1.321 1_555 1_555
C2 C3 1.410 1_555 1_555
N3 C19 1.330 1_555 1_555
C3 C4 1.413 1_555 1_555
N4 C19 1.331 1_555 1_555
C4 C5 1.427 1_555 1_555
C5 C6 1.396 1_555 1_555
N6 C32 1.322 1_555 1_555
N7 C39 1.326 1_555 1_555
C13 C18 1.394 1_555 1_555
N8 C39 1.327 1_555 1_555
C17 C18 1.395 1_555 1_555
C21 C22 1.423 1_555 1_555
C21 C26 1.387 1_555 1_555
C22 C23 1.394 1_555 1_555
N10 C52 1.327 1_555 1_555
C23 C24 1.441 1_555 1_555
N11 C59 1.353 1_555 1_555
C24 C25 1.423 1_555 1_555
N12 C59 1.340 1_555 1_555
C25 C26 1.424 1_555 1_555
C33 C38 1.395 1_555 1_555
C37 C38 1.390 1_555 1_555
C41 C42 1.422 1_555 1_555
C41 C46 1.411 1_555 1_555
C42 C43 1.403 1_555 1_555
C43 C44 1.417 1_555 1_555
C44 C45 1.419 1_555 1_555
C45 C46 1.413 1_555 1_555
C53 C58 1.406 1_555 1_555
C57 C58 1.399 1_555 1_555
#END

data_CSD_CIF_GEQXUX
_audit_creation_date 2013-04-04
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD GEQXUX
_database_code_depnum_ccdc_archive 'CCDC 919356'
_chemical_formula_sum 'C25 H42 Cl2 N2 O6'
_chemical_formula_moiety
;
C25 H36 N2 O3 2+,2(Cl1 1-),3(H2 O1)
;
_journal_coden_Cambridge 1147
_journal_volume 12
_journal_year 2012
_journal_page_first 6118
_journal_name_full 'Cryst.Growth Des. '
loop_
_publ_author_name
"V.V.Chernyshev"
"A.V.Yatsenko"
"S.V.Pirogov"
"T.F.Nikulenkova"
"E.V.Tumanova"
"I.S.Lonin"
"K.A.Paseshnichenko"
"A.V.Mironov"
"Y.A.Velikodny"
_chemical_name_systematic
;
2,2'-((9-Oxo-9H-fluorene-2,7-diyl)bis(oxy))bis(N,N-diethylethanaminium) 
dichloride trihydrate
;
_chemical_name_common
;
2,7-bis[2-(diethylamino)ethoxy]-9-fluorenone dichloride trihydrate
;
_cell_volume   2859.256
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 1.249
_exptl_special_details
;
powder data

;
_exptl_crystal_description 'no specific habit'
_diffrn_ambient_temperature 298
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.036
_refine_ls_wR_factor_gt 0.036
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 17.7102(19)
_cell_length_b 13.3601(17)
_cell_length_c 12.1598(16)
_cell_angle_alpha 90
_cell_angle_beta 96.39(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.5109(9) 0.6213(12) 0.5503(12)
H1 H 0.56100 0.59300 0.55860
H2 H 0.50480 0.66300 0.48560
H3 H 0.47390 0.56850 0.54270
C2 C 0.4997(10) 0.6841(11) 0.6521(13)
H4 H 0.50740 0.64160 0.71710
H5 H 0.53820 0.73600 0.66000
N1 N 0.4227(8) 0.7324(9) 0.6482(10)
H6 H 0.41360 0.76290 0.58110
C3 C 0.3618(9) 0.6558(12) 0.6537(13)
H7 H 0.33050 0.67510 0.71080
H8 H 0.38530 0.59210 0.67500
C4 C 0.3105(9) 0.6420(12) 0.5445(13)
H9 H 0.33780 0.61050 0.48890
H10 H 0.26600 0.60220 0.55500
O1 O 0.2900(6) 0.7426(7) 0.5144(8)
C5 C 0.2482(9) 0.7653(11) 0.4162(12)
C6 C 0.2373(9) 0.8655(12) 0.3823(12)
H11 H 0.25930 0.91680 0.42660
C7 C 0.1936(9) 0.8885(12) 0.2821(13)
H12 H 0.18670 0.95460 0.25930
C8 C 0.1610(9) 0.8109(11) 0.2175(13)
C9 C 0.1732(9) 0.7101(11) 0.2509(12)
C10 C 0.1304(9) 0.6435(12) 0.1657(12)
C11 C 0.0955(9) 0.7131(11) 0.0768(13)
C12 C 0.115(1) 0.8124(12) 0.1080(14)
C13 C 0.0879(9) 0.8923(12) 0.0417(12)
H13 H 0.09970 0.95780 0.06290
C14 C 0.0425(9) 0.8722(12) -0.0577(12)
H14 H 0.02460 0.92480 -0.10350
C15 C 0.0237(9) 0.7730(11) -0.0887(13)
O2 O -0.0187(6) 0.7526(7) -0.1874(7)
C16 C -0.0541(10) 0.6577(12) -0.2129(13)
H15 H -0.08110 0.63510 -0.15240
H16 H -0.01640 0.60790 -0.22640
C17 C -0.1092(10) 0.6749(11) -0.3170(14)
H17 H -0.08410 0.71740 -0.36650
H18 H -0.11830 0.61090 -0.35370
N2 N -0.1843(8) 0.7206(9) -0.3032(10)
H19 H -0.17540 0.76580 -0.24730
C18 C -0.2175(9) 0.7797(11) -0.4033(12)
H20 H -0.26390 0.81210 -0.38650
H21 H -0.23060 0.73400 -0.46440
C19 C -0.163(1) 0.8591(13) -0.4387(13)
H22 H -0.18680 0.89430 -0.50210
H23 H -0.11740 0.82740 -0.45700
H24 H -0.15070 0.90540 -0.37900
C20 C 0.0512(9) 0.6918(11) -0.0218(12)
H25 H 0.04000 0.62610 -0.04300
C21 C 0.2169(9) 0.6867(12) 0.3492(12)
H26 H 0.22530 0.62030 0.37030
O3 O 0.1259(6) 0.5519(7) 0.1660(8)
C22 C 0.4219(10) 0.8129(10) 0.7345(13)
H27 H 0.46630 0.80450 0.78800
H28 H 0.37740 0.80320 0.77330
C23 C -0.2377(9) 0.6445(12) -0.2637(13)
H29 H -0.27140 0.67840 -0.21820
H30 H -0.20810 0.59660 -0.21700
C24 C -0.2859(9) 0.5874(12) -0.3541(12)
H31 H -0.31800 0.54090 -0.32100
H32 H -0.25340 0.55160 -0.39850
H33 H -0.31680 0.63360 -0.39970
C25 C 0.4211(10) 0.9201(12) 0.6917(13)
H34 H 0.42060 0.96570 0.75270
H35 H 0.37650 0.93050 0.64040
H36 H 0.46560 0.93180 0.65510
Cl1 Cl 0.6108(3) 0.8194(3) 0.4174(4)
Cl2 Cl -0.1638(3) 0.8750(3) -0.1208(4)
O4 O 0.4287(6) 0.8465(8) 0.4603(8)
H37 H 0.47390 0.83370 0.44730
H38 H 0.39750 0.81960 0.41070
O5 O 0.4005(6) 1.0312(8) 0.3728(8)
H39 H 0.38340 1.06350 0.42500
H40 H 0.40950 0.97100 0.39290
O6 O 0.3735(6) 1.0932(8) 0.1495(9)
H41 H 0.39790 1.14620 0.13700
H42 H 0.38840 1.07210 0.21440
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 H1 0.959 1_555 1_555
H2 C1 0.960 1_555 1_555
H3 C1 0.960 1_555 1_555
C2 C1 1.527 1_555 1_555
H4 C2 0.970 1_555 1_555
H5 C2 0.970 1_555 1_555
N1 C2 1.505 1_555 1_555
H6 N1 0.910 1_555 1_555
C3 N1 1.494 1_555 1_555
H7 C3 0.970 1_555 1_555
H8 C3 0.970 1_555 1_555
C4 C3 1.534 1_555 1_555
H9 C4 0.970 1_555 1_555
H10 C4 0.971 1_555 1_555
O1 C4 1.429 1_555 1_555
C5 O1 1.367 1_555 1_555
C6 C5 1.408 1_555 1_555
H11 C6 0.930 1_555 1_555
C7 C6 1.403 1_555 1_555
H12 C7 0.930 1_555 1_555
C8 C7 1.387 1_555 1_555
C9 C8 1.416 1_555 1_555
C10 C9 1.505 1_555 1_555
C11 C10 1.505 1_555 1_555
C12 C8 1.482 1_555 1_555
C13 C12 1.391 1_555 1_555
H13 C13 0.929 1_555 1_555
C14 C13 1.401 1_555 1_555
H14 C14 0.930 1_555 1_555
C15 C14 1.408 1_555 1_555
O2 C15 1.370 1_555 1_555
C16 O2 1.433 1_555 1_555
H15 C16 0.969 1_555 1_555
H16 C16 0.969 1_555 1_555
C17 C16 1.527 1_555 1_555
H17 C17 0.970 1_555 1_555
H18 C17 0.970 1_555 1_555
N2 C17 1.490 1_555 1_555
H19 N2 0.910 1_555 1_555
C18 N2 1.514 1_555 1_555
H20 C18 0.970 1_555 1_555
H21 C18 0.970 1_555 1_555
C19 C18 1.528 1_555 1_555
H22 C19 0.960 1_555 1_555
H23 C19 0.960 1_555 1_555
H24 C19 0.960 1_555 1_555
C20 C11 1.387 1_555 1_555
H25 C20 0.930 1_555 1_555
C21 C5 1.405 1_555 1_555
H26 C21 0.931 1_555 1_555
O3 C10 1.226 1_555 1_555
C22 N1 1.504 1_555 1_555
H27 C22 0.970 1_555 1_555
H28 C22 0.971 1_555 1_555
C23 N2 1.503 1_555 1_555
H29 C23 0.970 1_555 1_555
H30 C23 0.970 1_555 1_555
C24 C23 1.520 1_555 1_555
H31 C24 0.960 1_555 1_555
H32 C24 0.960 1_555 1_555
H33 C24 0.959 1_555 1_555
C25 C22 1.523 1_555 1_555
H34 C25 0.961 1_555 1_555
H35 C25 0.961 1_555 1_555
H36 C25 0.960 1_555 1_555
O4 H37 0.850 1_555 1_555
H38 O4 0.851 1_555 1_555
O5 H39 0.851 1_555 1_555
H40 O5 0.850 1_555 1_555
O6 H41 0.852 1_555 1_555
H42 O6 0.852 1_555 1_555
C9 C21 1.385 1_555 1_555
C11 C12 1.412 1_555 1_555
C15 C20 1.410 1_555 1_555
#END

data_CSD_CIF_GIGSUL
_audit_creation_date 2007-09-04
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD GIGSUL
_database_code_depnum_ccdc_archive 'CCDC 631443'
_chemical_formula_sum 'C36 H38 Cl4 P2 Pt1 S2'
_chemical_formula_moiety
;
C35 H36 Cl1 P2 Pt1 S2 1+,C1 H2 Cl2,Cl1 1-
;
_journal_coden_Cambridge 1220
_journal_volume 13
_journal_year 2007
_journal_page_first 4529
_journal_name_full 'Chem.-Eur.J. '
loop_
_publ_author_name
"P.A.Ulmann"
"A.M.Brown"
"M.V.Ovchinnikov"
"C.A.Mirkin"
"A.G.DiPasquale"
"A.L.Rheingold"
_chemical_name_systematic
;
((2-Methylthioethyl)diphenylphosphine-P,S)-((2-phenylthioethyl)diphenylphosphi
ne-P)-chloro-platinum(ii) chloride dichloromethane solvate
;
_chemical_melting_point 439
_cell_volume   1815.834
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.708
_exptl_crystal_description 'needle'
_exptl_crystal_preparation 'diethyl ether/dichloromethane'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0446
_refine_ls_wR_factor_gt 0.0446
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.6990(13)
_cell_length_b 11.4350(15)
_cell_length_c 16.537(2)
_cell_angle_alpha 84.367(2)
_cell_angle_beta 86.080(2)
_cell_angle_gamma 85.345(2)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
P 1.05
Pt 1.50
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.4763(6) -0.0103(5) 0.1562(3)
C2 C 0.4105(6) -0.1147(5) 0.1672(3)
H1 H 0.31290 -0.11330 0.16440
C3 C 0.4881(7) -0.2208(6) 0.1822(4)
H2 H 0.44320 -0.29230 0.19060
C4 C 0.6297(7) -0.2234(6) 0.1851(4)
H3 H 0.68220 -0.29660 0.19530
C5 C 0.6965(6) -0.1198(6) 0.1732(3)
H4 H 0.79440 -0.12180 0.17470
C6 C 0.6190(6) -0.0132(5) 0.1591(3)
H5 H 0.66390 0.05820 0.15140
C7 C 0.4862(6) 0.2381(5) 0.0982(3)
C8 C 0.4825(6) 0.3411(5) 0.1360(4)
H6 H 0.42100 0.35180 0.18230
C9 C 0.5686(7) 0.4291(6) 0.1064(4)
H7 H 0.56600 0.49960 0.13260
C10 C 0.6582(7) 0.4141(6) 0.0386(4)
H8 H 0.71580 0.47490 0.01810
C11 C 0.6643(7) 0.3127(6) 0.0014(4)
H9 H 0.72690 0.30240 -0.04450
C12 C 0.5786(6) 0.2244(5) 0.0306(4)
H10 H 0.58290 0.15380 0.00440
C13 C 0.2861(6) 0.0997(5) 0.0418(4)
H11 H 0.35650 0.08260 -0.00260
H12 H 0.22930 0.03120 0.05320
C14 C 0.1949(7) 0.2088(5) 0.0160(4)
H13 H 0.13680 0.19140 -0.02770
H14 H 0.25390 0.27250 -0.00630
C15 C -0.0525(7) 0.1604(6) 0.1046(4)
H15 H -0.09910 0.17210 0.05340
H16 H -0.11960 0.17690 0.14990
H17 H -0.01330 0.07870 0.11280
C16 C 0.4682(6) 0.0693(5) 0.3404(3)
C17 C 0.5231(7) -0.0445(6) 0.3609(3)
H18 H 0.46320 -0.10640 0.37380
C18 C 0.6657(7) -0.0684(7) 0.3628(4)
H19 H 0.70290 -0.14650 0.37720
C19 C 0.7534(7) 0.0206(7) 0.3438(4)
H20 H 0.85080 0.00360 0.34510
C20 C 0.6998(7) 0.1347(6) 0.3227(4)
H21 H 0.76040 0.19600 0.30990
C21 C 0.5584(6) 0.1591(6) 0.3206(4)
H22 H 0.52190 0.23720 0.30550
C22 C 0.2004(6) -0.0227(5) 0.3738(3)
C23 C 0.2053(8) -0.0667(6) 0.4554(4)
H23 H 0.25130 -0.02660 0.49210
C24 C 0.1422(8) -0.1703(6) 0.4829(4)
H24 H 0.14440 -0.20080 0.53840
C25 C 0.0766(7) -0.2279(5) 0.4284(4)
H25 H 0.03470 -0.29890 0.44640
C26 C 0.0716(7) -0.1833(6) 0.3488(4)
H26 H 0.02480 -0.22320 0.31230
C27 C 0.1335(6) -0.0812(5) 0.3202(4)
H27 H 0.13020 -0.05160 0.26460
C28 C 0.2470(7) 0.2080(5) 0.4190(3)
H28 H 0.14810 0.20600 0.43790
H29 H 0.30310 0.17840 0.46560
C29 C 0.2779(6) 0.3353(5) 0.3922(4)
H30 H 0.24920 0.35590 0.33600
H31 H 0.37900 0.34200 0.39170
C30 C 0.2965(7) 0.4379(6) 0.5407(4)
C31 C 0.2440(8) 0.5092(6) 0.6006(4)
H32 H 0.15440 0.54910 0.59720
C32 C 0.3238(9) 0.5219(6) 0.6659(4)
H33 H 0.28870 0.57050 0.70720
C33 C 0.4566(8) 0.4625(6) 0.6706(4)
H34 H 0.51220 0.47180 0.71430
C34 C 0.5038(7) 0.3922(6) 0.6122(4)
H35 H 0.59250 0.35090 0.61590
C35 C 0.4265(7) 0.3787(6) 0.5471(4)
H36 H 0.46230 0.32890 0.50670
C36 C 1.0245(8) 0.5788(7) 0.2010(6)
H37 H 0.98910 0.54870 0.25600
H38 H 1.01850 0.66590 0.19890
P1 P 0.37062(15) 0.12441(13) 0.13237(9)
P2 P 0.28438(15) 0.10951(13) 0.33751(9)
S1 S 0.08385(16) 0.25826(13) 0.10064(9)
S2 S 0.19038(17) 0.43885(15) 0.45751(10)
Cl1 Cl 0.00587(15) 0.26900(14) 0.29162(9)
Cl2 Cl 0.06670(15) 0.85703(14) 0.11941(9)
Cl3 Cl 0.9177(3) 0.5399(2) 0.1318(2)
Cl4 Cl 1.1987(2) 0.52898(19) 0.18830(15)
Pt1 Pt 0.19965(2) 0.187453(19) 0.217699(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 C2 1.390 1_555 1_555
C2 H1 0.950 1_555 1_555
C3 C2 1.385 1_555 1_555
H2 C3 0.951 1_555 1_555
C4 C3 1.375 1_555 1_555
H3 C4 0.950 1_555 1_555
C5 C4 1.387 1_555 1_555
H4 C5 0.950 1_555 1_555
C6 C1 1.386 1_555 1_555
H5 C6 0.950 1_555 1_555
C7 C8 1.383 1_555 1_555
C8 H6 0.949 1_555 1_555
C9 C8 1.390 1_555 1_555
H7 C9 0.950 1_555 1_555
C10 C9 1.386 1_555 1_555
H8 C10 0.949 1_555 1_555
C11 C10 1.360 1_555 1_555
H9 C11 0.950 1_555 1_555
C12 C7 1.397 1_555 1_555
H10 C12 0.950 1_555 1_555
C13 H11 0.991 1_555 1_555
H12 C13 0.990 1_555 1_555
C14 C13 1.513 1_555 1_555
H13 C14 0.991 1_555 1_555
H14 C14 0.990 1_555 1_555
C15 H15 0.979 1_555 1_555
H16 C15 0.981 1_555 1_555
H17 C15 0.980 1_555 1_555
C16 C17 1.385 1_555 1_555
C17 H18 0.951 1_555 1_555
C18 C17 1.390 1_555 1_555
H19 C18 0.950 1_555 1_555
C19 C18 1.378 1_555 1_555
H20 C19 0.950 1_555 1_555
C20 C19 1.386 1_555 1_555
H21 C20 0.950 1_555 1_555
C21 C16 1.403 1_555 1_555
H22 C21 0.950 1_555 1_555
C22 C23 1.396 1_555 1_555
C23 H23 0.950 1_555 1_555
C24 C23 1.400 1_555 1_555
H24 C24 0.950 1_555 1_555
C25 C24 1.383 1_555 1_555
H25 C25 0.950 1_555 1_555
C26 C25 1.367 1_555 1_555
H26 C26 0.951 1_555 1_555
C27 C22 1.386 1_555 1_555
H27 C27 0.950 1_555 1_555
C28 H28 0.990 1_555 1_555
H29 C28 0.990 1_555 1_555
C29 C28 1.527 1_555 1_555
H30 C29 0.989 1_555 1_555
H31 C29 0.989 1_555 1_555
C30 C31 1.388 1_555 1_555
C31 H32 0.951 1_555 1_555
C32 C31 1.396 1_555 1_555
H33 C32 0.950 1_555 1_555
C33 C32 1.410 1_555 1_555
H34 C33 0.950 1_555 1_555
C34 C33 1.349 1_555 1_555
H35 C34 0.950 1_555 1_555
C35 C30 1.387 1_555 1_555
H36 C35 0.950 1_555 1_555
C36 H37 0.989 1_555 1_555
H38 C36 0.990 1_555 1_555
P1 C1 1.805 1_555 1_555
P2 C16 1.807 1_555 1_555
S1 C14 1.814 1_555 1_555
S2 C29 1.803 1_555 1_555
Cl1 Pt1 2.350 1_555 1_555
Cl3 C36 1.708 1_555 1_555
Cl4 C36 1.744 1_555 1_555
Pt1 P1 2.224 1_555 1_555
C5 C6 1.387 1_555 1_555
C7 P1 1.809 1_555 1_555
C11 C12 1.389 1_555 1_555
C13 P1 1.812 1_555 1_555
C15 S1 1.794 1_555 1_555
C20 C21 1.379 1_555 1_555
C22 P2 1.807 1_555 1_555
C26 C27 1.383 1_555 1_555
C28 P2 1.839 1_555 1_555
C30 S2 1.772 1_555 1_555
C34 C35 1.381 1_555 1_555
P2 Pt1 2.270 1_555 1_555
S1 Pt1 2.347 1_555 1_555
#END

data_CSD_CIF_GIXFOI
_audit_creation_date 1999-04-26
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD GIXFOI
_database_code_depnum_ccdc_archive 'CCDC 109422'
_database_code_depnum_ccdc_fiz 'CSD 380185'
_chemical_formula_sum 'C58 H48 Cl10 F4 I2 P2'
_chemical_formula_moiety
;
C6 F4 I2,2(C24 H20 P1 1+),2(Cl1 1-),4(C1 H2 Cl2)
;
_journal_coden_Cambridge 644
_journal_volume 54
_journal_year 1999
_journal_page_first 77
_journal_name_full 'Z.Naturforsch.,B:Chem.Sci. '
loop_
_publ_author_name
"J.Grebe"
"G.Geiseler"
"K.Harms"
"K.Dehnicke"
_chemical_name_systematic
;
1,4-Di-iodotetrafluorobenzene bis(tetraphenylphosphonium) dichloride 
dichloromethane solvate
;
_cell_volume   1537.449
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.611
_exptl_crystal_description 'parallelepiped'
_diffrn_ambient_temperature 203
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0495
_refine_ls_wR_factor_gt 0.0495
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 10.902(1)
_cell_length_b 12.062(1)
_cell_length_c 12.428(1)
_cell_angle_alpha 91.84(1)
_cell_angle_beta 106.60(1)
_cell_angle_gamma 99.84(1)
_cell_formula_units_Z 1
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
F 0.64
I 1.40
P 1.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
I1 I 0.22632(2) 0.81735(2) 0.04865(2)
P1 P 0.20685(9) 1.36081(7) 0.51001(7)
Cl1 Cl 0.43459(9) 0.66616(8) 0.09226(7)
Cl2 Cl 0.14343(13) 1.33336(12) -0.05384(11)
Cl3 Cl 0.31876(14) 1.23074(16) 0.11676(15)
Cl4 Cl -0.22129(16) -0.11180(15) -0.77752(15)
Cl5 Cl -0.41369(19) 0.03003(14) -0.7841(2)
F1 F 0.0045(3) 0.8610(2) -0.1734(2)
F2 F 0.1637(3) 1.0004(2) 0.2098(2)
C1 C 0.0904(4) 0.9257(3) 0.0194(3)
C2 C 0.0823(4) 0.9981(3) 0.1045(3)
C3 C 0.0047(4) 0.9293(3) -0.0860(3)
C4 C 0.3059(4) 1.3414(4) 0.0276(4)
H1 H 0.33720 1.41420 0.07300
H2 H 0.36050 1.33680 -0.02220
C5 C -0.3629(6) -0.0686(4) -0.8603(5)
H3 H -0.34530 -0.03510 -0.92650
H4 H -0.43300 -0.13480 -0.88700
C6 C 0.3303(3) 1.2789(3) 0.5097(3)
C7 C 0.3177(4) 1.2148(4) 0.4102(3)
H5 H 0.24740 1.21650 0.34580
C8 C 0.4084(4) 1.1489(4) 0.4064(4)
H6 H 0.39900 1.10460 0.33980
C9 C 0.5127(4) 1.1482(4) 0.4999(4)
H7 H 0.57520 1.10440 0.49660
C10 C 0.5259(4) 1.2111(4) 0.5984(4)
H8 H 0.59690 1.20930 0.66210
C11 C 0.4350(4) 1.2771(4) 0.6040(3)
H9 H 0.44440 1.32020 0.67120
C12 C 0.2657(3) 1.4774(3) 0.6164(3)
C13 C 0.3096(4) 1.4580(3) 0.7297(3)
H10 H 0.31300 1.38400 0.75050
C14 C 0.3482(4) 1.5477(3) 0.8115(3)
H11 H 0.37770 1.53470 0.88800
C15 C 0.3435(4) 1.6566(3) 0.7813(3)
H12 H 0.36850 1.71720 0.83720
C16 C 0.3019(4) 1.6766(3) 0.6681(4)
H13 H 0.30080 1.75090 0.64760
C17 C 0.2622(4) 1.5871(3) 0.5854(3)
H14 H 0.23300 1.60030 0.50900
C18 C 0.1612(4) 1.4128(3) 0.3738(3)
C19 C 0.2593(4) 1.4739(4) 0.3367(3)
H15 H 0.34670 1.48330 0.38130
C20 C 0.2288(5) 1.5210(4) 0.2341(4)
H16 H 0.29510 1.56250 0.20920
C21 C 0.1009(5) 1.5065(4) 0.1692(3)
H17 H 0.07980 1.53880 0.10000
C22 C 0.0019(4) 1.4441(4) 0.2054(3)
H18 H -0.08500 1.43280 0.15960
C23 C 0.0318(4) 1.3992(3) 0.3078(3)
H19 H -0.03490 1.35950 0.33340
C24 C 0.0684(3) 1.2716(3) 0.5339(3)
C25 C 0.0199(4) 1.3001(4) 0.6214(3)
H20 H 0.05660 1.36840 0.66660
C26 C -0.0828(4) 1.2272(4) 0.6411(4)
H21 H -0.11430 1.24550 0.70110
C27 C -0.1385(4) 1.1290(4) 0.5741(4)
H22 H -0.20750 1.07990 0.58880
C28 C -0.0941(4) 1.1010(4) 0.4843(4)
H23 H -0.13430 1.03430 0.43720
C29 C 0.0101(4) 1.1725(3) 0.4652(3)
H24 H 0.04150 1.15370 0.40530
C3A C -0.0047(4) 1.0707(3) 0.0860(3)
F1A F -0.0045(3) 1.1390(2) 0.1734(2)
C1A C -0.0904(4) 1.0743(3) -0.0194(3)
I1A I -0.22632(2) 1.18265(2) -0.04865(2)
C2A C -0.0823(4) 1.0019(3) -0.1045(3)
F2A F -0.1637(3) 0.9996(2) -0.2098(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
I1 C1 2.103 1_555 1_555
P1 C6 1.801 1_555 1_555
Cl2 C4 1.756 1_555 1_555
Cl3 C4 1.760 1_555 1_555
Cl4 C5 1.765 1_555 1_555
Cl5 C5 1.752 1_555 1_555
F1 C3 1.341 1_555 1_555
F2 C2 1.352 1_555 1_555
C1 C2 1.382 1_555 1_555
C2 C3A 1.375 1_555 1_555
C3 C1 1.382 1_555 1_555
C4 H1 0.981 1_555 1_555
H2 C4 0.980 1_555 1_555
C5 H3 0.981 1_555 1_555
H4 C5 0.980 1_555 1_555
C6 C7 1.397 1_555 1_555
C7 H5 0.940 1_555 1_555
C8 C7 1.380 1_555 1_555
H6 C8 0.941 1_555 1_555
C9 C8 1.376 1_555 1_555
H7 C9 0.940 1_555 1_555
C10 C9 1.377 1_555 1_555
H8 C10 0.940 1_555 1_555
C11 C6 1.387 1_555 1_555
H9 C11 0.940 1_555 1_555
C12 P1 1.796 1_555 1_555
C13 C12 1.393 1_555 1_555
H10 C13 0.941 1_555 1_555
C14 C13 1.382 1_555 1_555
H11 C14 0.940 1_555 1_555
C15 C14 1.383 1_555 1_555
H12 C15 0.939 1_555 1_555
C16 C15 1.392 1_555 1_555
H13 C16 0.941 1_555 1_555
C17 C12 1.394 1_555 1_555
H14 C17 0.939 1_555 1_555
C18 P1 1.789 1_555 1_555
C19 C18 1.391 1_555 1_555
H15 C19 0.941 1_555 1_555
C20 C19 1.389 1_555 1_555
H16 C20 0.940 1_555 1_555
C21 C20 1.375 1_555 1_555
H17 C21 0.940 1_555 1_555
C22 C21 1.398 1_555 1_555
H18 C22 0.940 1_555 1_555
C23 C18 1.393 1_555 1_555
H19 C23 0.939 1_555 1_555
C24 P1 1.802 1_555 1_555
C25 C24 1.395 1_555 1_555
H20 C25 0.940 1_555 1_555
C26 C25 1.386 1_555 1_555
H21 C26 0.940 1_555 1_555
C27 C26 1.366 1_555 1_555
H22 C27 0.940 1_555 1_555
C28 C27 1.391 1_555 1_555
H23 C28 0.941 1_555 1_555
C29 C24 1.388 1_555 1_555
H24 C29 0.940 1_555 1_555
C3A F1A 1.341 1_555 1_555
C1A C3A 1.382 1_555 1_555
I1A C1A 2.103 1_555 1_555
C2A C3 1.375 1_555 1_555
F2A C2A 1.352 1_555 1_555
C10 C11 1.388 1_555 1_555
C16 C17 1.387 1_555 1_555
C22 C23 1.374 1_555 1_555
C28 C29 1.387 1_555 1_555
C1A C2A 1.382 1_555 1_555
#END

data_CSD_CIF_GUTYOL
_audit_creation_date 2015-09-25
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD GUTYOL
_database_code_depnum_ccdc_archive 'CCDC 1062221'
_chemical_formula_sum 'C15 H12 Cl1 N5 O2'
_chemical_formula_moiety
;
C15 H12 N5 O2 1+,Cl1 1-
;
_journal_coden_Cambridge 1350
_journal_volume 17
_journal_year 2015
_journal_page_first 7702
_journal_name_full 'CrystEngComm '
loop_
_publ_author_name
"A.Trzesowska-Kruszynska"
_chemical_name_systematic
;
2-(3-nitrobenzylidene)-1-(phthalazin-1(2H)-ylidene)hydrazinium chloride
;
_cell_volume   1401.787
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.562
_exptl_crystal_description 'hexagonal plate'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0254
_refine_ls_wR_factor_gt 0.0254
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 7.9151(8)
_cell_length_b 14.3022(11)
_cell_length_c 12.8292(9)
_cell_angle_alpha 90
_cell_angle_beta 105.157(9)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.05811(14) 0.05024(8) 0.79996(9)
N1 N 0.09512(12) -0.04100(7) 0.80033(8)
H1 H 0.18760 -0.06120 0.78170
N2 N 0.00402(13) -0.11174(7) 0.83370(8)
C2 C -0.12475(15) -0.08611(8) 0.87197(10)
H2 H -0.19170 -0.13370 0.89400
C3 C -0.17310(14) 0.00905(8) 0.88331(9)
C4 C -0.08200(14) 0.08038(8) 0.84543(9)
C5 C -0.31053(15) 0.03160(8) 0.92921(9)
H3 H -0.37220 -0.01650 0.95470
C6 C -0.35537(15) 0.12372(9) 0.93703(10)
H4 H -0.44670 0.13950 0.96940
C7 C -0.26657(16) 0.19439(9) 0.89738(10)
H5 H -0.30050 0.25770 0.90190
C8 C -0.13072(15) 0.17410(8) 0.85189(10)
H6 H -0.07140 0.22270 0.82550
N3 N 0.15026(12) 0.11080(7) 0.75761(8)
H7 H 0.13170 0.17240 0.75760
N4 N 0.28018(12) 0.07446(7) 0.71606(8)
C9 C 0.36812(15) 0.13394(8) 0.67697(9)
H8 H 0.34120 0.19870 0.67550
C10 C 0.51130(14) 0.09943(8) 0.63450(9)
C11 C 0.59729(15) 0.16091(8) 0.58120(9)
H9 H 0.56320 0.22470 0.57150
C12 C 0.73373(14) 0.12684(8) 0.54274(9)
C13 C 0.78730(15) 0.03437(8) 0.55500(9)
H10 H 0.88140 0.01290 0.52810
C14 C 0.69975(15) -0.02594(8) 0.60755(9)
H11 H 0.73390 -0.08970 0.61640
C15 C 0.56355(15) 0.00537(8) 0.64722(9)
H12 H 0.50510 -0.03680 0.68320
N5 N 0.82587(13) 0.19068(7) 0.48658(8)
O1 O 0.76975(11) 0.27075(6) 0.46797(7)
O2 O 0.95489(12) 0.16084(7) 0.46111(8)
Cl1 Cl 0.08899(3) 0.324629(18) 0.70962(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 N1 1.337 1_555 1_555
N1 H1 0.876 1_555 1_555
N2 N1 1.374 1_555 1_555
C2 N2 1.295 1_555 1_555
H2 C2 0.950 1_555 1_555
C3 C2 1.431 1_555 1_555
C4 C1 1.447 1_555 1_555
C5 C3 1.403 1_555 1_555
H3 C5 0.950 1_555 1_555
C6 C5 1.375 1_555 1_555
H4 C6 0.950 1_555 1_555
C7 C6 1.400 1_555 1_555
H5 C7 0.951 1_555 1_555
C8 C4 1.403 1_555 1_555
H6 C8 0.949 1_555 1_555
N3 C1 1.336 1_555 1_555
H7 N3 0.893 1_555 1_555
N4 N3 1.378 1_555 1_555
C9 N4 1.281 1_555 1_555
H8 C9 0.949 1_555 1_555
C10 C9 1.466 1_555 1_555
C11 C10 1.395 1_555 1_555
H9 C11 0.950 1_555 1_555
C12 C11 1.388 1_555 1_555
C13 C12 1.385 1_555 1_555
H10 C13 0.950 1_555 1_555
C14 C13 1.387 1_555 1_555
H11 C14 0.949 1_555 1_555
C15 C10 1.404 1_555 1_555
H12 C15 0.950 1_555 1_555
N5 C12 1.469 1_555 1_555
O1 N5 1.229 1_555 1_555
O2 N5 1.227 1_555 1_555
C3 C4 1.407 1_555 1_555
C7 C8 1.382 1_555 1_555
C14 C15 1.382 1_555 1_555
#END

data_CSD_CIF_HARPIZ
_audit_creation_date 1994-05-10
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD HARPIZ
_chemical_formula_sum 'C24 H35 Cl1 N1 O1 P2 Re1'
_chemical_formula_moiety
;
C22 H32 O1 P2 Re1 1+,Cl1 1-,C2 H3 N1
;
_journal_coden_Cambridge 579
_journal_volume 12
_journal_year 1993
_journal_page_first 4312
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"D.M.Hoffman"
"J.C.Huffman"
"D.Lappas"
"D.A.Wierda"
_chemical_name_systematic
;
Dimethyl-oxo-bis((dimethyl(phenyl)phoshine)ethyl)-rhenium(v) chloride 
acetonitrile solvate
;
_cell_volume   2719.581
_exptl_crystal_colour 'red-orange'
_exptl_crystal_density_diffrn 1.56
_exptl_special_details
;
y(C14) is -.0916, not .0916

;
_diffrn_ambient_temperature 193.15
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0275
_refine_ls_wR_factor_gt 0.0275
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 14.026(4)
_cell_length_b 10.691(3)
_cell_length_c 18.388(5)
_cell_angle_alpha 90
_cell_angle_beta 99.49(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
P 1.05
Re 1.35
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Re1 Re 0.2054(1) 0.3532(1) 0.7683(1)
P1 P 0.1948(1) 0.0837(1) 0.9687(1)
P2 P -0.0901(1) 0.1315(1) 0.7138(1)
Cl1 Cl 0.0675(1) 0.7348(1) 0.0852(1)
O1 O 0.1964(2) 0.5091(3) 0.7752(2)
C1 C 0.3544(3) 0.3005(5) 0.7843(3)
C2 C 0.2169(5) 0.2933(7) 0.6601(3)
C3 C 0.2057(3) 0.2647(5) 0.8656(3)
C4 C 0.2234(3) 0.1446(5) 0.8862(3)
C5 C 0.0723(3) 0.2755(5) 0.7445(2)
C6 C 0.0352(4) 0.1613(5) 0.7282(3)
C7 C -0.0413(5) 0.6326(6) 0.8464(3)
C8 C 0.0354(5) 0.5739(7) 0.8980(3)
N1 N -0.1005(5) 0.6809(8) 0.8073(3)
C9 C 0.1000(4) -0.0278(6) 0.9484(3)
C10 C 0.1568(5) 0.2054(6) 1.0246(3)
C11 C 0.2972(3) 0.0117(5) 1.0252(3)
C12 C 0.2874(5) -0.0916(6) 1.0690(3)
C13 C 0.3654(5) -0.1331(7) 1.1199(4)
C14 C 0.4524(5) -0.0700(7) 1.1270(3)
C15 C 0.4635(4) 0.0308(6) 1.0820(3)
C16 C 0.3865(4) 0.0715(6) 1.0309(3)
C17 C -0.1226(5) 0.0206(7) 0.7793(3)
C18 C -0.1570(4) 0.2728(6) 0.7212(3)
C19 C -0.1274(4) 0.0684(5) 0.6231(3)
C20 C -0.0792(4) 0.1053(6) 0.5668(3)
C21 C -0.1102(5) 0.0647(7) 0.4951(3)
C22 C -0.1883(5) -0.0150(6) 0.4801(4)
C23 C -0.2369(5) -0.0548(6) 0.5350(3)
C24 C -0.2069(4) -0.0109(5) 0.6070(3)
H1 H 0.38290 0.31440 0.83480
H2 H 0.35950 0.21360 0.77260
H3 H 0.38780 0.34980 0.75280
H4 H 0.1740(47) 0.3432(57) 0.6267(36)
H5 H 0.2741(50) 0.3107(62) 0.6477(35)
H6 H 0.2087(45) 0.2192(66) 0.6624(34)
H7 H 0.1842(38) 0.3242(51) 0.8972(30)
H8 H 0.2438(36) 0.0796(54) 0.8518(29)
H9 H 0.02240 0.33710 0.74450
H10 H 0.0684(36) 0.0951(50) 0.7244(27)
H11 H 0.0442(37) 0.0193(49) 0.9255(27)
H12 H 0.1166(42) -0.0910(61) 0.9235(34)
H13 H 0.0834(43) -0.068(6) 0.9871(36)
H14 H 0.2075(51) 0.2856(75) 1.0307(40)
H15 H 0.1457(48) 0.1713(60) 1.072(4)
H16 H 0.0915(48) 0.2419(60) 0.9999(34)
H17 H 0.2339(46) -0.1364(56) 1.0666(34)
H18 H 0.3517(47) -0.2034(68) 1.1597(37)
H19 H 0.5050(46) -0.0907(60) 1.1590(36)
H20 H 0.5324(45) 0.0813(60) 1.0916(34)
H21 H 0.4036(39) 0.1437(50) 0.9971(31)
H22 H -0.1907(41) 0.0053(52) 0.7724(30)
H23 H -0.1013(37) 0.0585(53) 0.8208(30)
H24 H -0.1025(51) -0.0696(76) 0.7717(39)
H25 H -0.1399(33) 0.2932(47) 0.7682(28)
H26 H -0.1496(36) 0.3373(47) 0.6822(29)
H27 H -0.2263(44) 0.2513(58) 0.7072(32)
H28 H -0.0206(54) 0.1528(62) 0.5697(42)
H29 H -0.0753(39) 0.1055(52) 0.4596(32)
H30 H -0.2049(41) -0.0391(58) 0.4337(35)
H31 H -0.2965(43) -0.1248(57) 0.5267(34)
H32 H -0.2301(42) -0.0318(59) 0.6499(34)
H33 H 0.0860(38) 0.5814(50) 0.8774(27)
H34 H 0.0426(44) 0.6167(60) 0.9491(38)
H35 H 0.0215(47) 0.4868(69) 0.9049(36)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Re1 O1 1.678 1_555 1_555
P1 C4 1.757 1_555 1_555
P2 C6 1.763 1_555 1_555
C1 Re1 2.137 1_555 1_555
C2 Re1 2.121 1_555 1_555
C3 Re1 2.023 1_555 1_555
C4 C3 1.350 1_555 1_555
C5 Re1 2.024 1_555 1_555
C6 C5 1.342 1_555 1_555
C7 C8 1.454 1_555 1_555
C8 H33 0.862 1_555 1_555
N1 C7 1.130 1_555 1_555
C9 P1 1.779 1_555 1_555
C10 P1 1.793 1_555 1_555
C11 P1 1.801 1_555 1_555
C12 C11 1.387 1_555 1_555
C13 C12 1.390 1_555 1_555
C14 C13 1.382 1_555 1_555
C15 C14 1.383 1_555 1_555
C16 C11 1.395 1_555 1_555
C17 P2 1.801 1_555 1_555
C18 P2 1.795 1_555 1_555
C19 P2 1.795 1_555 1_555
C20 C19 1.384 1_555 1_555
C21 C20 1.388 1_555 1_555
C22 C21 1.379 1_555 1_555
C23 C22 1.375 1_555 1_555
C24 C19 1.393 1_555 1_555
H1 C1 0.960 1_555 1_555
H2 C1 0.959 1_555 1_555
H3 C1 0.960 1_555 1_555
H4 C2 0.950 1_555 1_555
H5 C2 0.889 1_555 1_555
H6 C2 0.803 1_555 1_555
H7 C3 0.944 1_555 1_555
H8 C4 1.012 1_555 1_555
H9 C5 0.961 1_555 1_555
H10 C6 0.856 1_555 1_555
H11 C9 0.967 1_555 1_555
H12 C9 0.869 1_555 1_555
H13 C9 0.894 1_555 1_555
H14 C10 1.108 1_555 1_555
H15 C10 0.981 1_555 1_555
H16 C10 1.030 1_555 1_555
H17 C12 0.885 1_555 1_555
H18 C13 1.088 1_555 1_555
H19 C14 0.892 1_555 1_555
H20 C15 1.096 1_555 1_555
H21 C16 1.043 1_555 1_555
H22 C17 0.957 1_555 1_555
H23 C17 0.872 1_555 1_555
H24 C17 1.021 1_555 1_555
H25 C18 0.885 1_555 1_555
H26 C18 1.012 1_555 1_555
H27 C18 0.991 1_555 1_555
H28 C20 0.960 1_555 1_555
H29 C21 0.980 1_555 1_555
H30 C22 0.885 1_555 1_555
H31 C23 1.114 1_555 1_555
H32 C24 0.929 1_555 1_555
H34 C8 1.035 1_555 1_555
H35 C8 0.964 1_555 1_555
C15 C16 1.380 1_555 1_555
C23 C24 1.402 1_555 1_555
#END

data_CSD_CIF_HECXUJ
_audit_creation_date 2006-04-25
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD HECXUJ
_database_code_depnum_ccdc_archive 'CCDC 272970'
_chemical_formula_sum 'C20 H22 Cl1 N3'
_chemical_formula_moiety
;
C20 H22 N3 1+,Cl1 1-
;
_journal_coden_Cambridge 36
_journal_volume 690
_journal_year 2005
_journal_page_first 5591
_journal_name_full 'J.Organomet.Chem. '
loop_
_publ_author_name
"K.S.Coleman"
"S.Dastgir"
"G.Barnett"
"M.J.P.Alvite"
"A.R.Cowley"
"M.L.H.Green"
_chemical_name_systematic
;
3-(t-Butyl)-1-(α-phenyliminobenzyl)imidazolium chloride
;
_cell_volume   8306.167
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.223
_exptl_crystal_description 'block'
_exptl_crystal_preparation 'dichloromethane/diethyl ether'
_diffrn_ambient_temperature 150
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0393
_refine_ls_wR_factor_gt 0.0393
_symmetry_cell_setting rhombohedral
_symmetry_space_group_name_H-M 'R -3'
_symmetry_Int_Tables_number 148
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/3+x,2/3+y,2/3+z
3 2/3+x,1/3+y,1/3+z
4 -y,x-y,z
5 2/3-y,1/3+x-y,1/3+z
6 -x+y,-x,z
7 2/3-x+y,1/3-x,1/3+z
8 1/3-y,2/3+x-y,2/3+z
9 1/3-x+y,2/3-x,2/3+z
10 -x,-y,-z
11 -1/3-x,-2/3-y,-2/3-z
12 -2/3-x,-1/3-y,-1/3-z
13 y,-x+y,-z
14 -2/3+y,-1/3-x+y,-1/3-z
15 x-y,x,-z
16 -2/3+x-y,-1/3+x,-1/3-z
17 -1/3+y,-2/3-x+y,-2/3-z
18 -1/3+x-y,-2/3+x,-2/3-z
_cell_length_a 21.4097(4)
_cell_length_b 21.4097(4)
_cell_length_c 20.9242(4)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 18
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.48578(8) 0.44080(8) 0.23681(7)
N1 N 0.52494(7) 0.48894(7) 0.28185(6)
C2 C 0.57845(9) 0.55101(9) 0.25284(8)
C3 C 0.57161(9) 0.53849(9) 0.18940(8)
N2 N 0.51327(7) 0.46941(7) 0.18020(6)
C4 C 0.50311(8) 0.48109(8) 0.34887(7)
N3 N 0.45926(7) 0.50042(8) 0.36730(6)
C5 C 0.43263(9) 0.53240(9) 0.32295(8)
C6 C 0.4653(1) 0.6071(1) 0.3219(1)
C7 C 0.43958(11) 0.63947(11) 0.28053(11)
C8 C 0.38226(11) 0.59751(12) 0.2401(1)
C9 C 0.3501(1) 0.52332(11) 0.24162(9)
C10 C 0.37466(9) 0.4901(1) 0.28349(8)
C11 C 0.53514(9) 0.45013(8) 0.39180(7)
C12 C 0.5937(1) 0.4430(1) 0.37285(9)
C13 C 0.62395(11) 0.41543(11) 0.4152(1)
C14 C 0.59533(12) 0.39416(11) 0.4756(1)
C15 C 0.53718(12) 0.40105(11) 0.49494(9)
C16 C 0.5070(1) 0.42907(9) 0.45350(8)
C17 C 0.48384(9) 0.43550(9) 0.11620(7)
C18 C 0.45718(12) 0.48141(11) 0.08325(9)
C19 C 0.4222(1) 0.3590(1) 0.12599(9)
C20 C 0.5452(1) 0.43606(11) 0.07878(9)
Cl1 Cl 0.31490(2) 0.30393(2) 0.275656(19)
H1 H 0.44320 0.39180 0.24440
H2 H 0.61490 0.59620 0.27470
H3 H 0.60270 0.57250 0.15520
H4 H 0.50690 0.63710 0.35070
H5 H 0.46230 0.69320 0.27980
H6 H 0.36430 0.62110 0.20970
H7 H 0.30870 0.49330 0.21240
H8 H 0.35090 0.43630 0.28520
H9 H 0.61390 0.45780 0.32880
H10 H 0.66640 0.41100 0.40180
H11 H 0.61670 0.37360 0.50570
H12 H 0.51700 0.38580 0.53890
H13 H 0.46520 0.43430 0.46760
H14 H 0.43710 0.46050 0.04030
H15 H 0.49830 0.53180 0.07800
H16 H 0.41870 0.48200 0.10980
H17 H 0.40240 0.33620 0.08350
H18 H 0.44020 0.33030 0.14930
H19 H 0.38330 0.36000 0.15160
H20 H 0.52730 0.41380 0.03580
H21 H 0.58530 0.48690 0.07330
H22 H 0.56340 0.40790 0.10260
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 N1 1.338 1_555 1_555
N1 C2 1.387 1_555 1_555
C2 C3 1.348 1_555 1_555
C3 N2 1.392 1_555 1_555
N2 C1 1.328 1_555 1_555
C4 N1 1.461 1_555 1_555
N3 C4 1.261 1_555 1_555
C5 N3 1.430 1_555 1_555
C6 C5 1.389 1_555 1_555
C7 C6 1.384 1_555 1_555
C8 C7 1.388 1_555 1_555
C9 C8 1.380 1_555 1_555
C10 C5 1.385 1_555 1_555
C11 C4 1.473 1_555 1_555
C12 C11 1.394 1_555 1_555
C13 C12 1.391 1_555 1_555
C14 C13 1.379 1_555 1_555
C15 C14 1.385 1_555 1_555
C16 C11 1.400 1_555 1_555
C17 N2 1.503 1_555 1_555
C18 C17 1.526 1_555 1_555
C19 C17 1.518 1_555 1_555
C20 C17 1.524 1_555 1_555
H1 C1 1.000 1_555 1_555
H2 C2 1.000 1_555 1_555
H3 C3 1.000 1_555 1_555
H4 C6 0.998 1_555 1_555
H5 C7 1.000 1_555 1_555
H6 C8 1.001 1_555 1_555
H7 C9 1.001 1_555 1_555
H8 C10 1.000 1_555 1_555
H9 C12 1.000 1_555 1_555
H10 C13 1.000 1_555 1_555
H11 C14 1.001 1_555 1_555
H12 C15 0.999 1_555 1_555
H13 C16 1.000 1_555 1_555
H14 C18 1.000 1_555 1_555
H15 C18 1.001 1_555 1_555
H16 C18 0.999 1_555 1_555
H17 C19 1.001 1_555 1_555
H18 C19 1.000 1_555 1_555
H19 C19 1.000 1_555 1_555
H20 C20 1.000 1_555 1_555
H21 C20 1.000 1_555 1_555
H22 C20 0.999 1_555 1_555
C9 C10 1.387 1_555 1_555
C15 C16 1.385 1_555 1_555
#END

data_CSD_CIF_HENLUH
_audit_creation_date 1995-02-08
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD HENLUH
_chemical_formula_sum 'C45 H48 Cl2 N6 Pt1'
_chemical_formula_moiety
;
C45 H48 Cl1 N6 Pt1 1+,Cl1 1-
;
_journal_coden_Cambridge 580
_journal_volume 13
_journal_year 1994
_journal_page_first 815
_journal_name_full 'Polyhedron '
loop_
_publ_author_name
"F.A.Cotton"
"L.M.Daniels"
"D.J.Maloney"
"J.H.Matonic"
"C.A.Murillo"
_chemical_name_systematic
;
Chloro-tris(N,N'-bis(p-tolyl)formamidinato-N)-platinum(ii) chloride
;
_cell_volume  20787.121
_exptl_crystal_colour 'yellow-green'
_exptl_crystal_density_diffrn 1.35
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.048
_refine_ls_wR_factor_gt 0.048
_symmetry_cell_setting rhombohedral
_symmetry_space_group_name_H-M 'R -3'
_symmetry_Int_Tables_number 148
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 1/3+x,2/3+y,2/3+z
5 1/3-y,2/3+x-y,2/3+z
6 1/3-x+y,2/3-x,2/3+z
7 2/3+x,1/3+y,1/3+z
8 2/3-y,1/3+x-y,1/3+z
9 2/3-x+y,1/3-x,1/3+z
10 -x,-y,-z
11 y,-x+y,-z
12 x-y,x,-z
13 -1/3-x,-2/3-y,-2/3-z
14 -1/3+y,-2/3-x+y,-2/3-z
15 -1/3+x-y,-2/3+x,-2/3-z
16 -2/3-x,-1/3-y,-1/3-z
17 -2/3+y,-1/3-x+y,-1/3-z
18 -2/3+x-y,-1/3+x,-1/3-z
_cell_length_a 46.158(6)
_cell_length_b 46.158(6)
_cell_length_c 11.266(2)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 18
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
Pt 1.50
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pt1 Pt 0.51345(1) 0.07174(1) 0.70819(4)
Cl1 Cl 0.5339(1) 0.0356(1) 0.7236(3)
Cl2 Cl 0.59413(9) 0.1317(1) 0.5853(3)
N1 N 0.4961(3) 0.1040(3) 0.6915(8)
N2 N 0.5279(3) 0.1308(3) 0.5243(9)
N3 N 0.5255(3) 0.0863(3) 0.8799(8)
N4 N 0.5791(3) 0.1329(3) 0.856(1)
N5 N 0.4935(3) 0.0520(3) 0.5465(9)
N6 N 0.5415(3) 0.0669(3) 0.4351(9)
C1 C 0.5041(3) 0.1253(4) 0.603(1)
C2 C 0.5525(4) 0.1121(4) 0.920(1)
C3 C 0.5088(4) 0.0531(4) 0.448(1)
C4 C 0.4728(3) 0.1040(3) 0.778(1)
C5 C 0.4444(4) 0.0746(4) 0.805(1)
C6 C 0.4220(4) 0.0746(4) 0.888(1)
C7 C 0.4290(4) 0.1046(4) 0.944(1)
C8 C 0.4579(4) 0.1332(4) 0.914(1)
C9 C 0.4795(4) 0.1334(4) 0.832(1)
C10 C 0.4048(4) 0.1034(5) 1.038(1)
C11 C 0.5307(4) 0.1468(4) 0.413(1)
C12 C 0.5609(4) 0.1588(4) 0.354(1)
C13 C 0.5658(5) 0.1749(5) 0.247(1)
C14 C 0.5408(5) 0.1782(5) 0.194(1)
C15 C 0.5105(5) 0.1653(5) 0.252(1)
C16 C 0.5054(4) 0.1493(4) 0.359(1)
C17 C 0.5466(5) 0.1952(5) 0.073(2)
C18 C 0.4991(3) 0.0681(4) 0.964(1)
C19 C 0.4811(4) 0.0334(4) 0.959(1)
C20 C 0.4557(4) 0.0162(4) 1.040(1)
C21 C 0.4462(4) 0.0319(4) 1.124(1)
C22 C 0.4651(4) 0.0663(4) 1.130(1)
C23 C 0.4910(4) 0.0845(4) 1.053(1)
C24 C 0.4176(4) 0.0113(4) 1.209(1)
C25 C 0.6083(4) 0.1604(4) 0.906(1)
C26 C 0.6174(4) 0.1611(4) 1.024(1)
C27 C 0.6446(4) 0.1887(5) 1.070(1)
C28 C 0.6626(4) 0.2164(4) 0.997(1)
C29 C 0.6534(4) 0.2150(4) 0.882(1)
C30 C 0.6262(4) 0.1878(4) 0.837(1)
C31 C 0.6945(5) 0.2476(5) 1.046(2)
C32 C 0.4580(4) 0.0375(4) 0.544(1)
C33 C 0.4432(4) 0.0536(4) 0.488(1)
C34 C 0.4095(4) 0.0417(5) 0.494(1)
C35 C 0.3897(4) 0.0127(5) 0.557(1)
C36 C 0.4037(4) -0.0039(4) 0.611(2)
C37 C 0.4379(4) 0.0085(4) 0.605(1)
C38 C 0.3517(5) -0.0015(7) 0.567(2)
C39 C 0.5588(4) 0.0688(4) 0.328(1)
C40 C 0.5931(4) 0.0833(4) 0.335(1)
C41 C 0.6105(4) 0.0850(4) 0.232(1)
C42 C 0.5954(4) 0.0729(4) 0.126(1)
C43 C 0.5615(4) 0.0588(4) 0.123(1)
C44 C 0.5424(4) 0.0563(4) 0.221(1)
C45 C 0.6144(5) 0.0756(5) 0.014(2)
H1? H 0.4908(3) 0.1388(4) 0.593(1)
H2 H 0.5536(4) 0.1173(4) 1.014(1)
H3 H 0.4936(4) 0.0416(4) 0.371(1)
H4 H 0.4394(4) 0.0516(4) 0.763(1)
H5 H 0.3993(4) 0.0517(4) 0.909(1)
H6 H 0.4637(4) 0.1564(4) 0.957(1)
H7 H 0.5019(4) 0.1564(4) 0.810(1)
H8 H 0.4135(4) 0.1281(5) 1.072(1)
H9 H 0.4033(4) 0.0871(5) 1.109(1)
H10 H 0.3803(4) 0.0940(5) 0.999(1)
H11 H 0.5806(4) 0.1556(4) 0.393(1)
H12 H 0.5898(5) 0.1853(5) 0.204(1)
H13 H 0.4905(5) 0.1678(5) 0.212(1)
H14 H 0.4812(4) 0.1385(4) 0.401(1)
H15 H 0.5243(5) 0.1953(5) 0.045(2)
H16 H 0.5525(5) 0.1817(5) 0.008(2)
H17 H 0.5670(5) 0.2206(5) 0.079(2)
H18 H 0.4868(4) 0.0201(4) 0.892(1)
H19 H 0.4425(4) -0.0108(4) 1.038(1)
H20 H 0.4593(4) 0.0792(4) 1.198(1)
H21 H 0.5052(4) 0.1114(4) 1.061(1)
H22 H 0.4140(4) 0.0277(4) 1.267(1)
H23 H 0.4235(4) -0.0047(4) 1.261(1)
H24 H 0.3950(4) -0.0039(4) 1.159(1)
H25 H 0.6029(4) 0.1396(4) 1.080(1)
H26 H 0.6520(4) 0.1890(5) 1.161(1)
H27 H 0.6682(4) 0.2361(4) 0.825(1)
H28 H 0.6190(4) 0.1879(4) 0.746(1)
H29 H 0.6975(5) 0.2441(5) 1.138(2)
H30 H 0.6920(5) 0.2695(5) 1.035(2)
H31 H 0.7161(5) 0.2509(5) 0.997(2)
H32 H 0.4587(4) 0.0763(4) 0.439(1)
H33 H 0.3986(4) 0.0547(5) 0.449(1)
H34 H 0.3879(4) -0.0269(4) 0.658(2)
H35 H 0.4488(4) -0.0046(4) 0.649(1)
H36 H 0.3448(5) 0.0145(7) 0.520(2)
H37 H 0.3448(5) -0.0029(7) 0.659(2)
H38 H 0.3388(5) -0.0262(7) 0.528(2)
H39 H 0.6061(4) 0.0932(4) 0.418(1)
H40 H 0.6374(4) 0.0965(4) 0.237(1)
H41 H 0.5488(4) 0.0491(4) 0.040(1)
H42 H 0.5156(4) 0.0451(4) 0.214(1)
H43 H 0.6407(5) 0.0873(5) 0.034(2)
H44 H 0.6103(5) 0.0904(5) -0.050(2)
H45 H 0.6059(5) 0.0509(5) -0.021(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt1 Cl1 2.297 1_555 1_555
N1 Pt1 2.022 1_555 1_555
N2 C1 1.334 1_555 1_555
N3 Pt1 2.032 1_555 1_555
N4 C2 1.331 1_555 1_555
N5 Pt1 2.039 1_555 1_555
N6 C3 1.320 1_555 1_555
C1 N1 1.317 1_555 1_555
C2 N3 1.301 1_555 1_555
C3 N5 1.303 1_555 1_555
C4 N1 1.451 1_555 1_555
C5 C4 1.369 1_555 1_555
C6 C5 1.394 1_555 1_555
C7 C6 1.404 1_555 1_555
C8 C7 1.369 1_555 1_555
C9 C4 1.374 1_555 1_555
C10 C7 1.520 1_555 1_555
C11 N2 1.428 1_555 1_555
C12 C11 1.386 1_555 1_555
C13 C12 1.374 1_555 1_555
C14 C13 1.374 1_555 1_555
C15 C14 1.380 1_555 1_555
C16 C11 1.372 1_555 1_555
C17 C14 1.528 1_555 1_555
C18 N3 1.437 1_555 1_555
C19 C18 1.389 1_555 1_555
C20 C19 1.381 1_555 1_555
C21 C20 1.390 1_555 1_555
C22 C21 1.379 1_555 1_555
C23 C18 1.415 1_555 1_555
C24 C21 1.519 1_555 1_555
C25 N4 1.426 1_555 1_555
C26 C25 1.390 1_555 1_555
C27 C26 1.367 1_555 1_555
C28 C27 1.393 1_555 1_555
C29 C28 1.355 1_555 1_555
C30 C25 1.357 1_555 1_555
C31 C28 1.558 1_555 1_555
C32 N5 1.427 1_555 1_555
C33 C32 1.387 1_555 1_555
C34 C33 1.368 1_555 1_555
C35 C34 1.381 1_555 1_555
C36 C35 1.367 1_555 1_555
C37 C32 1.372 1_555 1_555
C38 C35 1.539 1_555 1_555
C39 N6 1.425 1_555 1_555
C40 C39 1.379 1_555 1_555
C41 C40 1.391 1_555 1_555
C42 C41 1.354 1_555 1_555
C43 C42 1.362 1_555 1_555
C44 C39 1.386 1_555 1_555
C45 C42 1.506 1_555 1_555
H2 C2 1.081 1_555 1_555
H3 C3 1.074 1_555 1_555
H4 C5 1.077 1_555 1_555
H5 C6 1.079 1_555 1_555
H6 C8 1.080 1_555 1_555
H7 C9 1.077 1_555 1_555
H8 C10 1.072 1_555 1_555
H9 C10 1.076 1_555 1_555
H10 C10 1.081 1_555 1_555
H11 C12 1.084 1_555 1_555
H12 C13 1.077 1_555 1_555
H13 C15 1.084 1_555 1_555
H14 C16 1.079 1_555 1_555
H15 C17 1.079 1_555 1_555
H16 C17 1.081 1_555 1_555
H17 C17 1.078 1_555 1_555
H18 C19 1.085 1_555 1_555
H19 C20 1.080 1_555 1_555
H20 C22 1.083 1_555 1_555
H21 C23 1.080 1_555 1_555
H22 C24 1.074 1_555 1_555
H23 C24 1.079 1_555 1_555
H24 C24 1.080 1_555 1_555
H25 C26 1.080 1_555 1_555
H26 C27 1.079 1_555 1_555
H27 C29 1.078 1_555 1_555
H28 C30 1.078 1_555 1_555
H29 C31 1.069 1_555 1_555
H30 C31 1.080 1_555 1_555
H31 C31 1.082 1_555 1_555
H32 C33 1.079 1_555 1_555
H33 C34 1.083 1_555 1_555
H34 C36 1.079 1_555 1_555
H35 C37 1.081 1_555 1_555
H36 C38 1.078 1_555 1_555
H37 C38 1.077 1_555 1_555
H38 C38 1.081 1_555 1_555
H39 C40 1.081 1_555 1_555
H40 C41 1.081 1_555 1_555
H41 C43 1.075 1_555 1_555
H42 C44 1.079 1_555 1_555
H43 C45 1.077 1_555 1_555
H44 C45 1.073 1_555 1_555
H45 C45 1.078 1_555 1_555
C8 C9 1.356 1_555 1_555
C15 C16 1.371 1_555 1_555
C22 C23 1.372 1_555 1_555
C29 C30 1.354 1_555 1_555
C36 C37 1.386 1_555 1_555
C43 C44 1.381 1_555 1_555
#END

data_CSD_CIF_HEQYOR
_audit_creation_date 1999-05-27
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD HEQYOR
_chemical_formula_sum 'C37 H45 Cl1 N1 O2 P1'
_chemical_formula_moiety
;
C37 H45 N1 O2 P1 1+,Cl1 1-
;
_journal_coden_Cambridge 9
_journal_volume 37
_journal_year 1998
_journal_page_first 4945
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"N.V.Timosheva"
"A.Chandrasekaran"
"R.O.Day"
"R.R.Holmes"
_chemical_name_systematic
;
12-Benzyl-6,18-di-t-butyl-8,16-dimethyl-3-phenyl-2,4-dioxa-12-azonia-3-phospha
tricyclo(12.4.0.0^5,10^)octadeca-1(14),5,7,9,15,17-hexaene chloride
;
_chemical_melting_point 428.15
_cell_volume   3326.120
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.202
_exptl_special_details
;
Melting point range 428.15-432.15K

;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0425
_refine_ls_wR_factor_gt 0.0425
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 15.047(5)
_cell_length_b 12.282(3)
_cell_length_c 18.261(5)
_cell_angle_alpha 90
_cell_angle_beta 99.74(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
P 1.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
P1 P 0.8857(1) 0.0775(1) 0.0298(1)
O1 O 0.7757(2) 0.0668(2) 0.0302(1)
O2 O 0.9080(2) 0.1731(2) 0.0934(1)
N1 N 0.8083(2) -0.0517(3) 0.2092(2)
Cl1 Cl 0.9290(1) -0.2161(1) 0.3052(1)
C1 C 0.7274(2) -0.0311(3) 0.0253(2)
C2 C 0.6512(3) -0.0406(3) -0.0316(2)
C3 C 0.6066(3) -0.1395(4) -0.0360(2)
C4 C 0.6300(3) -0.2257(3) 0.0124(2)
C5 C 0.7018(3) -0.2096(3) 0.0687(2)
C6 C 0.7510(2) -0.1139(3) 0.0767(2)
C7 C 0.8284(3) -0.1090(3) 0.1408(2)
C8 C 0.8238(3) 0.0689(3) 0.2072(2)
C9 C 0.9226(3) 0.0961(3) 0.2162(2)
C10 C 0.9767(3) 0.0691(3) 0.2830(2)
C11 C 1.0666(3) 0.0922(3) 0.2966(2)
C12 C 1.1012(3) 0.1521(3) 0.2442(2)
C13 C 1.0524(3) 0.1850(3) 0.1768(2)
C14 C 0.9617(3) 0.1494(3) 0.1624(2)
C15 C 0.8843(3) 0.1637(3) -0.0508(2)
C16 C 0.8608(3) 0.2720(4) -0.0550(2)
C17 C 0.8657(3) 0.3307(4) -0.1184(3)
C18 C 0.8942(3) 0.2815(5) -0.1782(3)
C19 C 0.9171(3) 0.1741(5) -0.1752(2)
C20 C 0.9128(3) 0.1165(4) -0.1119(2)
C21 C 0.7171(3) -0.0794(4) 0.2269(2)
C22 C 0.7046(3) -0.0402(3) 0.3019(2)
C23 C 0.7512(3) -0.0844(4) 0.3660(2)
C24 C 0.7388(4) -0.0470(5) 0.4339(3)
C25 C 0.6775(4) 0.0325(5) 0.4394(3)
C26 C 0.6285(3) 0.0777(4) 0.3786(3)
C27 C 0.6425(3) 0.0432(4) 0.3082(3)
C28 C 0.6172(3) 0.0499(4) -0.0864(2)
C29 C 1.0944(3) 0.2597(3) 0.1243(2)
C30 C 0.5776(3) -0.3306(4) 0.0048(3)
C31 C 1.1257(3) 0.0540(4) 0.3672(3)
C32 C 0.6163(3) 0.1607(4) -0.0492(3)
C33 C 0.5191(3) 0.0289(5) -0.1248(3)
C34 C 0.6758(3) 0.0541(5) -0.1471(3)
C35 C 1.1032(3) 0.2008(4) 0.0523(2)
C36 C 1.0370(3) 0.3622(4) 0.1094(3)
C37 C 1.1902(3) 0.2954(4) 0.1584(2)
H1 H 0.8491(2) -0.0776(3) 0.2478(2)
H2 H 0.5576(3) -0.1488(4) -0.0740(2)
H3 H 0.7180(3) -0.2653(3) 0.1029(2)
H4 H 0.8786(3) -0.0724(3) 0.1243(2)
H5 H 0.8474(3) -0.1828(3) 0.1543(2)
H6 H 0.7983(3) 0.1034(3) 0.2467(2)
H7 H 0.7931(3) 0.0979(3) 0.1603(2)
H8 H 0.9510(3) 0.0343(3) 0.3195(2)
H9 H 1.1617(3) 0.1720(3) 0.2549(2)
H10 H 0.8415(3) 0.3057(4) -0.0149(2)
H11 H 0.8498(3) 0.4040(4) -0.1208(3)
H12 H 0.8978(3) 0.3218(5) -0.2207(3)
H13 H 0.9354(3) 0.1403(5) -0.2157(2)
H14 H 0.9294(3) 0.0435(4) -0.1097(2)
H15 H 0.6711(3) -0.0471(4) 0.1896(2)
H16 H 0.7091(3) -0.1577(4) 0.2245(2)
H17 H 0.7918(3) -0.1408(4) 0.3631(2)
H18 H 0.7726(4) -0.0762(5) 0.4768(3)
H19 H 0.6692(4) 0.0560(5) 0.4862(3)
H20 H 0.5860(3) 0.1311(4) 0.3832(3)
H21 H 0.6130(3) 0.0732(4) 0.2689(3)
H22 H 0.5303(3) -0.3265(4) -0.0376(3)
H23 H 0.5519(3) -0.3426(4) 0.0488(3)
H24 H 0.6173(3) -0.3898(4) -0.0016(3)
H25 H 1.1866(3) 0.0775(4) 0.3674(3)
H26 H 1.1239(3) -0.0240(4) 0.3697(3)
H27 H 1.1041(3) 0.0843(4) 0.4093(3)
H28 H 0.5944(3) 0.2146(4) -0.0859(3)
H29 H 0.6763(3) 0.1793(4) -0.0257(3)
H30 H 0.5775(3) 0.1581(4) -0.0126(3)
H31 H 0.5156(3) -0.0404(5) -0.1494(3)
H32 H 0.5007(3) 0.0852(5) -0.1607(3)
H33 H 0.4802(3) 0.0289(5) -0.0883(3)
H34 H 0.6760(3) -0.0161(5) -0.1702(3)
H35 H 0.7363(3) 0.0737(5) -0.1255(3)
H36 H 0.6519(3) 0.1072(5) -0.1838(3)
H37 H 1.1396(3) 0.1369(4) 0.0636(2)
H38 H 1.1311(3) 0.2483(4) 0.0211(2)
H39 H 1.0444(3) 0.1802(4) 0.0270(2)
H40 H 1.0327(3) 0.3973(4) 0.1556(3)
H41 H 0.9777(3) 0.3428(4) 0.0845(3)
H42 H 1.0643(3) 0.4109(4) 0.0786(3)
H43 H 1.2280(3) 0.2323(4) 0.1684(2)
H44 H 1.1887(3) 0.3340(4) 0.2039(2)
H45 H 1.2139(3) 0.3421(4) 0.1242(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
P1 O1 1.662 1_555 1_555
O1 C1 1.400 1_555 1_555
O2 P1 1.646 1_555 1_555
N1 C7 1.508 1_555 1_555
C1 C2 1.416 1_555 1_555
C2 C3 1.383 1_555 1_555
C3 C4 1.386 1_555 1_555
C4 C5 1.374 1_555 1_555
C5 C6 1.384 1_555 1_555
C6 C1 1.389 1_555 1_555
C7 C6 1.506 1_555 1_555
C8 N1 1.501 1_555 1_555
C9 C8 1.505 1_555 1_555
C10 C9 1.387 1_555 1_555
C11 C10 1.363 1_555 1_555
C12 C11 1.377 1_555 1_555
C13 C12 1.383 1_555 1_555
C14 O2 1.407 1_555 1_555
C15 P1 1.810 1_555 1_555
C16 C15 1.375 1_555 1_555
C17 C16 1.376 1_555 1_555
C18 C17 1.378 1_555 1_555
C19 C18 1.362 1_555 1_555
C20 C15 1.388 1_555 1_555
C21 N1 1.501 1_555 1_555
C22 C21 1.493 1_555 1_555
C23 C22 1.371 1_555 1_555
C24 C23 1.364 1_555 1_555
C25 C24 1.359 1_555 1_555
C26 C25 1.344 1_555 1_555
C27 C22 1.404 1_555 1_555
C28 C2 1.525 1_555 1_555
C29 C13 1.538 1_555 1_555
C30 C4 1.505 1_555 1_555
C31 C11 1.512 1_555 1_555
C32 C28 1.522 1_555 1_555
C33 C28 1.545 1_555 1_555
C34 C28 1.530 1_555 1_555
C35 C29 1.526 1_555 1_555
C36 C29 1.525 1_555 1_555
C37 C29 1.534 1_555 1_555
H1 N1 0.910 1_555 1_555
H2 C3 0.930 1_555 1_555
H3 C5 0.931 1_555 1_555
H4 C7 0.970 1_555 1_555
H5 C7 0.970 1_555 1_555
H6 C8 0.970 1_555 1_555
H7 C8 0.969 1_555 1_555
H8 C10 0.929 1_555 1_555
H9 C12 0.931 1_555 1_555
H10 C16 0.929 1_555 1_555
H11 C17 0.931 1_555 1_555
H12 C18 0.930 1_555 1_555
H13 C19 0.930 1_555 1_555
H14 C20 0.930 1_555 1_555
H15 C21 0.970 1_555 1_555
H16 C21 0.969 1_555 1_555
H17 C23 0.931 1_555 1_555
H18 C24 0.931 1_555 1_555
H19 C25 0.930 1_555 1_555
H20 C26 0.930 1_555 1_555
H21 C27 0.860 1_555 1_555
H22 C30 0.960 1_555 1_555
H23 C30 0.960 1_555 1_555
H24 C30 0.961 1_555 1_555
H25 C31 0.960 1_555 1_555
H26 C31 0.960 1_555 1_555
H27 C31 0.959 1_555 1_555
H28 C32 0.960 1_555 1_555
H29 C32 0.959 1_555 1_555
H30 C32 0.959 1_555 1_555
H31 C33 0.960 1_555 1_555
H32 C33 0.961 1_555 1_555
H33 C33 0.959 1_555 1_555
H34 C34 0.960 1_555 1_555
H35 C34 0.960 1_555 1_555
H36 C34 0.960 1_555 1_555
H37 C35 0.959 1_555 1_555
H38 C35 0.960 1_555 1_555
H39 C35 0.960 1_555 1_555
H40 C36 0.959 1_555 1_555
H41 C36 0.960 1_555 1_555
H42 C36 0.960 1_555 1_555
H43 C37 0.960 1_555 1_555
H44 C37 0.960 1_555 1_555
H45 C37 0.960 1_555 1_555
C9 C14 1.391 1_555 1_555
C13 C14 1.415 1_555 1_555
C19 C20 1.366 1_555 1_555
C26 C27 1.403 1_555 1_555
#END

data_CSD_CIF_HUBKUM
_audit_creation_date 2015-02-24
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD HUBKUM
_database_code_depnum_ccdc_archive 'CCDC 1027188'
_chemical_formula_sum 'C40 H42 Cl4 Ru2 S3'
_chemical_formula_moiety
;
C39 H41 Ru2 S3 1+,C1 H1 Cl3,Cl1 1-
;
_journal_coden_Cambridge 36
_journal_volume 783
_journal_year 2015
_journal_page_first 40
_journal_name_full 'J.Organomet.Chem. '
loop_
_publ_author_name
"F.Giannini"
"L.Geiser"
"L.E.H.Paul"
"T.Roder"
"B.Therrien"
"G.Suss-Fink"
"J.Furrer"
_chemical_name_systematic
;
tris(μ-4-methylbenzenethiolato)-bis(indane)-di-ruthenium chloride chloroform 
solvate
;
_cell_volume   3889.636
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 1.644
_exptl_crystal_description 'block'
_exptl_crystal_preparation 'chloroform'
_diffrn_ambient_temperature 173
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0473
_refine_ls_wR_factor_gt 0.0473
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C c'
_symmetry_Int_Tables_number 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,1/2+z
3 1/2+x,1/2+y,z
4 1/2+x,1/2-y,1/2+z
_cell_length_a 10.1539(7)
_cell_length_b 24.9056(18)
_cell_length_c 15.6604(11)
_cell_angle_alpha 90
_cell_angle_beta 100.843(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
Ru 1.46
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.8645(7) 0.2631(2) 0.5114(4)
C2 C 0.8326(7) 0.2860(3) 0.4277(4)
H1 H 0.81380 0.26350 0.37960
C3 C 0.8285(7) 0.3418(3) 0.4151(4)
H2 H 0.80900 0.35620 0.35940
C4 C 0.8549(8) 0.3761(3) 0.4896(5)
H3 H 0.85190 0.41320 0.48220
C5 C 0.8859(7) 0.3541(3) 0.5755(4)
H4 H 0.90260 0.37640 0.62400
C6 C 0.8904(7) 0.2978(3) 0.5842(4)
C7 C 0.9178(6) 0.2648(2) 0.6666(3)
H5 H 0.87120 0.27940 0.71010
H6 H 1.01310 0.26330 0.69050
C8 C 0.8637(6) 0.2093(3) 0.6367(3)
H7 H 0.77080 0.20570 0.64270
H8 H 0.91590 0.18130 0.67050
C9 C 0.8767(6) 0.2056(2) 0.5405(3)
H9 H 0.96280 0.19060 0.53460
H10 H 0.80570 0.18380 0.50760
C10 C 0.1683(6) 0.3050(2) 0.4085(4)
C11 C 0.1880(6) 0.2646(2) 0.4733(5)
H11 H 0.18580 0.22860 0.45770
C12 C 0.2111(7) 0.2796(3) 0.5622(5)
H12 H 0.22410 0.25350 0.60540
C13 C 0.2141(7) 0.3358(3) 0.5849(4)
H13 H 0.22500 0.34590 0.64300
C14 C 0.2006(7) 0.3751(2) 0.5201(4)
H14 H 0.20960 0.41120 0.53510
C15 C 0.1731(6) 0.3596(2) 0.4314(4)
C16 C 0.1463(5) 0.3933(2) 0.3502(3)
H15 H 0.20580 0.42410 0.35530
H16 H 0.05410 0.40580 0.33790
C17 C 0.1742(6) 0.3544(2) 0.2799(3)
H17 H 0.11750 0.36260 0.22430
H18 H 0.26720 0.35650 0.27360
C18 C 0.1422(6) 0.2986(2) 0.3111(4)
H19 H 0.04960 0.28900 0.28890
H20 H 0.20050 0.27160 0.29340
C19 C 0.5190(5) 0.2081(2) 0.4273(3)
C20 C 0.4749(6) 0.1793(2) 0.4923(4)
H21 H 0.42880 0.19660 0.53030
C21 C 0.4995(5) 0.1246(2) 0.5007(4)
H22 H 0.47040 0.10590 0.54510
C22 C 0.5665(7) 0.0968(2) 0.4444(4)
C23 C 0.6076(6) 0.1260(2) 0.3781(4)
H23 H 0.65120 0.10830 0.33910
C24 C 0.5848(6) 0.1806(2) 0.3689(4)
H24 H 0.61300 0.19920 0.32410
C25 C 0.5975(8) 0.0376(3) 0.4579(5)
H25 H 0.68090 0.03330 0.49790
H26 H 0.60420 0.02140 0.40330
H27 H 0.52710 0.02050 0.48110
C26 C 0.4941(5) 0.42519(19) 0.4007(3)
C27 C 0.4399(6) 0.4762(2) 0.4049(4)
H28 H 0.42640 0.48950 0.45800
C28 C 0.4057(7) 0.5073(2) 0.3306(4)
H29 H 0.36860 0.54120 0.33440
C29 C 0.4260(6) 0.4885(2) 0.2508(4)
C30 C 0.4837(7) 0.4388(2) 0.2466(3)
H30 H 0.49930 0.42630 0.19340
C31 C 0.5194(6) 0.4066(2) 0.3211(3)
H31 H 0.55950 0.37330 0.31740
C32 C 0.3881(9) 0.5232(3) 0.1702(5)
H32 H 0.39900 0.50300 0.11980
H33 H 0.44510 0.55430 0.17550
H34 H 0.29640 0.53440 0.16440
C33 C 0.5669(5) 0.32693(18) 0.7028(3)
C34 C 0.4726(5) 0.3155(2) 0.7557(3)
H35 H 0.40190 0.29210 0.73640
C35 C 0.4862(6) 0.3396(2) 0.8370(3)
H36 H 0.42230 0.33260 0.87100
C36 C 0.5922(6) 0.3736(2) 0.8690(3)
C37 C 0.6865(6) 0.3842(2) 0.8160(4)
H37 H 0.75950 0.40630 0.83650
C38 C 0.6715(6) 0.3619(2) 0.7329(3)
H38 H 0.73220 0.37060 0.69750
C39 C 0.6106(8) 0.3979(2) 0.9594(4)
H39 H 0.52490 0.40140 0.97630
H40 H 0.65140 0.43260 0.95930
H41 H 0.66720 0.37500 0.99990
S1 S 0.50153(15) 0.27925(5) 0.41194(9)
S2 S 0.5274(2) 0.38855(4) 0.50015(11)
S3 S 0.55387(15) 0.28975(5) 0.60416(8)
Ru1 Ru 0.69264(3) 0.320429(16) 0.504395(19)
Ru2 Ru 0.36135(3) 0.319571(14) 0.500993(19)
C40 C 0.8500(8) 0.4706(3) 0.1934(4)
H42 H 0.83770 0.43240 0.17910
Cl1 Cl 0.7332(2) 0.50782(8) 0.11904(13)
Cl2 Cl 1.0158(2) 0.48874(9) 0.18720(15)
Cl3 Cl 0.8207(2) 0.48085(7) 0.29976(11)
Cl4 Cl 0.7745(2) 0.33625(7) 0.18749(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 C2 1.410 1_555 1_555
C2 H1 0.929 1_555 1_555
C3 C2 1.403 1_555 1_555
H2 C3 0.929 1_555 1_555
C4 C3 1.430 1_555 1_555
H3 C4 0.931 1_555 1_555
C5 C4 1.432 1_555 1_555
H4 C5 0.930 1_555 1_555
C6 C1 1.415 1_555 1_555
C7 C6 1.511 1_555 1_555
H5 C7 0.970 1_555 1_555
H6 C7 0.970 1_555 1_555
C8 C7 1.528 1_555 1_555
H7 C8 0.970 1_555 1_555
H8 C8 0.970 1_555 1_555
C9 C1 1.501 1_555 1_555
H9 C9 0.971 1_555 1_555
H10 C9 0.970 1_555 1_555
C10 C11 1.416 1_555 1_555
C11 H11 0.928 1_555 1_555
C12 C11 1.418 1_555 1_555
H12 C12 0.930 1_555 1_555
C13 C12 1.443 1_555 1_555
H13 C13 0.930 1_555 1_555
C14 C13 1.398 1_555 1_555
H14 C14 0.929 1_555 1_555
C15 C10 1.405 1_555 1_555
C16 C15 1.505 1_555 1_555
H15 C16 0.970 1_555 1_555
H16 C16 0.971 1_555 1_555
C17 C16 1.532 1_555 1_555
H17 C17 0.971 1_555 1_555
H18 C17 0.969 1_555 1_555
C18 C10 1.507 1_555 1_555
H19 C18 0.969 1_555 1_555
H20 C18 0.970 1_555 1_555
C19 C20 1.387 1_555 1_555
C20 H21 0.929 1_555 1_555
C21 C20 1.387 1_555 1_555
H22 C21 0.930 1_555 1_555
C22 C21 1.395 1_555 1_555
C23 C22 1.394 1_555 1_555
H23 C23 0.930 1_555 1_555
C24 C19 1.408 1_555 1_555
H24 C24 0.930 1_555 1_555
C25 C22 1.514 1_555 1_555
H25 C25 0.960 1_555 1_555
H26 C25 0.959 1_555 1_555
H27 C25 0.960 1_555 1_555
C26 C27 1.391 1_555 1_555
C27 H28 0.929 1_555 1_555
C28 C27 1.387 1_555 1_555
H29 C28 0.931 1_555 1_555
C29 C28 1.386 1_555 1_555
C30 C29 1.376 1_555 1_555
H30 C30 0.930 1_555 1_555
C31 C26 1.398 1_555 1_555
H31 C31 0.931 1_555 1_555
C32 C29 1.518 1_555 1_555
H32 C32 0.960 1_555 1_555
H33 C32 0.961 1_555 1_555
H34 C32 0.960 1_555 1_555
C33 C34 1.408 1_555 1_555
C34 H35 0.930 1_555 1_555
C35 C34 1.391 1_555 1_555
H36 C35 0.930 1_555 1_555
C36 C35 1.387 1_555 1_555
C37 C36 1.405 1_555 1_555
H37 C37 0.931 1_555 1_555
C38 C33 1.386 1_555 1_555
H38 C38 0.929 1_555 1_555
C39 C36 1.519 1_555 1_555
H39 C39 0.960 1_555 1_555
H40 C39 0.959 1_555 1_555
H41 C39 0.960 1_555 1_555
S1 C19 1.793 1_555 1_555
S2 C26 1.782 1_555 1_555
S3 C33 1.784 1_555 1_555
Ru1 C1 2.241 1_555 1_555
Ru2 C10 2.237 1_555 1_555
C40 H42 0.980 1_555 1_555
Cl1 C40 1.761 1_555 1_555
Cl2 C40 1.763 1_555 1_555
Cl3 C40 1.765 1_555 1_555
C2 Ru1 2.200 1_555 1_555
C3 Ru1 2.206 1_555 1_555
C4 Ru1 2.199 1_555 1_555
C5 C6 1.409 1_555 1_555
C5 Ru1 2.230 1_555 1_555
C6 Ru1 2.229 1_555 1_555
C8 C9 1.540 1_555 1_555
C11 Ru2 2.208 1_555 1_555
C12 Ru2 2.188 1_555 1_555
C13 Ru2 2.206 1_555 1_555
C14 C15 1.418 1_555 1_555
C14 Ru2 2.202 1_555 1_555
C15 Ru2 2.248 1_555 1_555
C17 C18 1.528 1_555 1_555
C23 C24 1.382 1_555 1_555
C30 C31 1.406 1_555 1_555
C37 C38 1.397 1_555 1_555
S1 Ru1 2.420 1_555 1_555
S1 Ru2 2.393 1_555 1_555
S2 Ru1 2.378 1_555 1_555
S2 Ru2 2.409 1_555 1_555
S3 Ru1 2.416 1_555 1_555
S3 Ru2 2.407 1_555 1_555
#END

data_CSD_CIF_IGABID
_audit_creation_date 2013-08-07
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD IGABID
_database_code_depnum_ccdc_archive 'CCDC 927646'
_chemical_formula_sum 'C42 H42 Cl3 F9 Ru2 S3'
_chemical_formula_moiety
;
C41 H40 F9 Ru2 S3 1+,Cl1 1-,C1 H2 Cl2
;
_journal_coden_Cambridge 440
_journal_volume 37
_journal_year 2013
_journal_page_first 3503
_journal_name_full 'New J.Chem. '
loop_
_publ_author_name
"F.Giannini"
"L.E.H.Paul"
"J.Furrer"
"B.Therrien"
"G.Suss-Fink"
_chemical_name_systematic
;
tris(μ₂-2-(Trifluoromethyl)benzenethiolato)-bis(η⁶-1-isopropyl-4-methylb
enzene)-di-ruthenium chloride dichloromethane solvate
;
_cell_volume   4428.482
_exptl_crystal_colour 'red'
_exptl_crystal_density_diffrn 1.683
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 173
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0472
_refine_ls_wR_factor_gt 0.0472
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 13.2365(13)
_cell_length_b 19.4764(19)
_cell_length_c 17.2337(15)
_cell_angle_alpha 90
_cell_angle_beta 94.607(11)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
F 0.64
Ru 1.46
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.5727(6) -0.0011(4) 0.6550(5)
C2 C 0.6071(6) 0.0489(4) 0.6044(4)
H1 H 0.56550 0.08620 0.59080
C3 C 0.7006(6) 0.0446(4) 0.5740(4)
H2 H 0.71930 0.07820 0.53960
C4 C 0.7681(6) -0.0096(4) 0.5939(5)
C5 C 0.7338(7) -0.0606(4) 0.6447(5)
H3 H 0.77450 -0.09840 0.65780
C6 C 0.6372(6) -0.0541(4) 0.6757(5)
H4 H 0.61770 -0.08680 0.71090
C7 C 0.4646(6) 0.0073(5) 0.6840(5)
H5 H 0.45630 0.05540 0.69880
C8 C 0.3898(7) -0.0076(7) 0.6170(7)
H6 H 0.40300 -0.05220 0.59640
H7 H 0.39570 0.02640 0.57720
H8 H 0.32250 -0.00650 0.63400
C9 C 0.4511(7) -0.0353(7) 0.7530(7)
H9 H 0.38080 -0.03590 0.76300
H10 H 0.49050 -0.01650 0.79720
H11 H 0.47330 -0.08130 0.74370
C10 C 0.8682(7) -0.0156(6) 0.5603(7)
H12 H 0.86020 -0.00560 0.50560
H13 H 0.89380 -0.06140 0.56790
H14 H 0.91500 0.01640 0.58580
C11 C 0.8542(5) 0.2407(3) 0.8832(4)
C12 C 0.9412(5) 0.2004(3) 0.8905(4)
H15 H 0.99610 0.21210 0.86260
C13 C 0.9478(5) 0.1415(4) 0.9398(4)
H16 H 1.00660 0.11520 0.94290
C14 C 0.8691(6) 0.1227(4) 0.9831(4)
C15 C 0.7779(5) 0.1614(3) 0.9727(4)
H17 H 0.72180 0.14750 0.99790
C16 C 0.7706(5) 0.2197(3) 0.9258(4)
H18 H 0.71110 0.24520 0.92210
C17 C 0.8434(8) 0.3055(4) 0.8327(5)
H19 H 0.77250 0.30800 0.81160
C18 C 0.8614(16) 0.3643(5) 0.8853(7)
H20 H 0.92580 0.35910 0.91450
H21 H 0.80870 0.36650 0.92040
H22 H 0.86140 0.40590 0.85540
C19 C 0.9066(7) 0.3054(4) 0.7656(5)
H23 H 0.88560 0.34200 0.73080
H24 H 0.89870 0.26230 0.73870
H25 H 0.97650 0.31160 0.78380
C20 C 0.8799(7) 0.0628(4) 1.0379(5)
H26 H 0.88990 0.02160 1.00890
H27 H 0.81970 0.05850 1.06500
H28 H 0.93720 0.07010 1.07480
C21 C 0.9689(4) 0.1086(3) 0.6977(4)
C22 C 0.9289(5) 0.1495(3) 0.6377(4)
H29 H 0.85980 0.15860 0.63300
C23 C 0.9897(6) 0.1770(3) 0.5847(5)
H30 H 0.96120 0.20440 0.54450
C24 C 1.0908(7) 0.1646(4) 0.5905(6)
H31 H 1.13130 0.18220 0.55350
C25 C 1.1326(6) 0.1265(4) 0.6506(6)
H32 H 1.20220 0.11880 0.65460
C26 C 1.0748(5) 0.0987(3) 0.7058(5)
C27 C 1.1251(5) 0.0563(5) 0.7687(6)
C28 C 0.5875(5) 0.1874(3) 0.7470(4)
C29 C 0.5298(5) 0.1635(4) 0.8031(5)
H33 H 0.55770 0.13230 0.83960
C30 C 0.4301(6) 0.1847(4) 0.8067(6)
H34 H 0.39070 0.16630 0.84400
C31 C 0.3912(6) 0.2318(5) 0.7562(6)
H35 H 0.32480 0.24650 0.75940
C32 C 0.4462(6) 0.2584(4) 0.7007(6)
H36 H 0.41770 0.29130 0.66650
C33 C 0.5461(5) 0.2364(3) 0.6945(5)
C34 C 0.6040(6) 0.2678(4) 0.6318(6)
C35 C 0.7551(4) -0.0453(3) 0.8805(4)
C36 C 0.8282(5) -0.0830(3) 0.8461(4)
H37 H 0.85220 -0.06810 0.79970
C37 C 0.8651(6) -0.1427(3) 0.8806(5)
H38 H 0.91470 -0.16720 0.85710
C38 C 0.8320(6) -0.1665(4) 0.9468(5)
H39 H 0.85850 -0.20700 0.96870
C39 C 0.7597(5) -0.1314(3) 0.9821(5)
H40 H 0.73740 -0.14720 1.02860
C40 C 0.7191(5) -0.0712(3) 0.9480(4)
C41 C 0.6341(6) -0.0388(4) 0.9871(5)
F1 F 1.1045(3) 0.0738(3) 0.8392(3)
F2 F 1.2262(4) 0.0596(4) 0.7700(5)
F3 F 1.1023(5) -0.0096(3) 0.7633(3)
F4 F 0.5482(4) 0.3092(3) 0.5863(3)
F5 F 0.6834(4) 0.3048(3) 0.6602(3)
F6 F 0.6400(4) 0.2214(3) 0.5858(3)
F7 F 0.5482(4) -0.0443(3) 0.9394(4)
F8 F 0.6113(5) -0.0687(3) 1.0501(4)
F9 F 0.6418(4) 0.0277(2) 0.9998(3)
Ru1 Ru 0.72302(4) 0.03980(2) 0.70192(3)
Ru2 Ru 0.81425(3) 0.13199(2) 0.85612(3)
S1 S 0.89046(10) 0.06304(7) 0.76048(9)
S2 S 0.71555(11) 0.15873(7) 0.73805(9)
S3 S 0.70431(11) 0.03279(7) 0.83802(9)
C42 C 0.4032(9) 0.2095(7) 0.4660(8)
H41 H 0.41890 0.25480 0.48710
H42 H 0.34860 0.21420 0.42540
Cl1 Cl 0.5099(2) 0.1760(2) 0.4262(3)
Cl2 Cl 0.3648(3) 0.1585(3) 0.5373(3)
Cl3 Cl 1.17360(15) 0.22615(12) 0.37377(18)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 C2 1.407 1_555 1_555
C2 H1 0.930 1_555 1_555
C3 C2 1.385 1_555 1_555
H2 C3 0.930 1_555 1_555
C4 C3 1.407 1_555 1_555
C5 C4 1.422 1_555 1_555
H3 C5 0.929 1_555 1_555
C6 C1 1.368 1_555 1_555
H4 C6 0.930 1_555 1_555
C7 C1 1.562 1_555 1_555
H5 C7 0.979 1_555 1_555
C8 C7 1.488 1_555 1_555
H6 C8 0.960 1_555 1_555
H7 C8 0.961 1_555 1_555
H8 C8 0.960 1_555 1_555
C9 C7 1.473 1_555 1_555
H9 C9 0.960 1_555 1_555
H10 C9 0.960 1_555 1_555
H11 C9 0.960 1_555 1_555
C10 C4 1.493 1_555 1_555
H12 C10 0.960 1_555 1_555
H13 C10 0.959 1_555 1_555
H14 C10 0.960 1_555 1_555
C11 C12 1.391 1_555 1_555
C12 H15 0.931 1_555 1_555
C13 C12 1.426 1_555 1_555
H16 C13 0.930 1_555 1_555
C14 C13 1.379 1_555 1_555
C15 C14 1.422 1_555 1_555
H17 C15 0.930 1_555 1_555
C16 C11 1.436 1_555 1_555
H18 C16 0.929 1_555 1_555
C17 C11 1.533 1_555 1_555
H19 C17 0.980 1_555 1_555
C18 C17 1.468 1_555 1_555
H20 C18 0.960 1_555 1_555
H21 C18 0.960 1_555 1_555
H22 C18 0.960 1_555 1_555
C19 C17 1.481 1_555 1_555
H23 C19 0.958 1_555 1_555
H24 C19 0.961 1_555 1_555
H25 C19 0.960 1_555 1_555
C20 C14 1.501 1_555 1_555
H26 C20 0.960 1_555 1_555
H27 C20 0.959 1_555 1_555
H28 C20 0.960 1_555 1_555
C21 C22 1.377 1_555 1_555
C22 H29 0.929 1_555 1_555
C23 C22 1.374 1_555 1_555
H30 C23 0.930 1_555 1_555
C24 C23 1.356 1_555 1_555
H31 C24 0.931 1_555 1_555
C25 C24 1.356 1_555 1_555
H32 C25 0.930 1_555 1_555
C26 C21 1.411 1_555 1_555
C27 C26 1.478 1_555 1_555
C28 C29 1.361 1_555 1_555
C29 H33 0.930 1_555 1_555
C30 C29 1.389 1_555 1_555
H34 C30 0.931 1_555 1_555
C31 C30 1.339 1_555 1_555
H35 C31 0.930 1_555 1_555
C32 C31 1.351 1_555 1_555
H36 C32 0.930 1_555 1_555
C33 C28 1.396 1_555 1_555
C34 C33 1.504 1_555 1_555
C35 C36 1.385 1_555 1_555
C36 H37 0.930 1_555 1_555
C37 C36 1.377 1_555 1_555
H38 C37 0.930 1_555 1_555
C38 C37 1.337 1_555 1_555
H39 C38 0.931 1_555 1_555
C39 C38 1.359 1_555 1_555
H40 C39 0.928 1_555 1_555
C40 C35 1.387 1_555 1_555
C41 C40 1.497 1_555 1_555
F1 C27 1.311 1_555 1_555
F2 C27 1.338 1_555 1_555
F3 C27 1.320 1_555 1_555
F4 C34 1.311 1_555 1_555
F5 C34 1.334 1_555 1_555
F6 C34 1.316 1_555 1_555
F7 C41 1.353 1_555 1_555
F8 C41 1.289 1_555 1_555
F9 C41 1.316 1_555 1_555
Ru1 C1 2.234 1_555 1_555
Ru2 C11 2.223 1_555 1_555
S1 C21 1.793 1_555 1_555
S2 C28 1.803 1_555 1_555
S3 C35 1.795 1_555 1_555
C42 H41 0.970 1_555 1_555
H42 C42 0.969 1_555 1_555
Cl1 C42 1.745 1_555 1_555
Cl2 C42 1.690 1_555 1_555
C2 Ru1 2.190 1_555 1_555
C3 Ru1 2.203 1_555 1_555
C4 Ru1 2.219 1_555 1_555
C5 C6 1.430 1_555 1_555
C5 Ru1 2.200 1_555 1_555
C6 Ru1 2.181 1_555 1_555
C12 Ru2 2.189 1_555 1_555
C13 Ru2 2.198 1_555 1_555
C14 Ru2 2.257 1_555 1_555
C15 C16 1.393 1_555 1_555
C15 Ru2 2.180 1_555 1_555
C16 Ru2 2.192 1_555 1_555
C25 C26 1.379 1_555 1_555
C32 C33 1.402 1_555 1_555
C39 C40 1.399 1_555 1_555
Ru1 S1 2.403 1_555 1_555
Ru1 S2 2.403 1_555 1_555
Ru1 S3 2.382 1_555 1_555
Ru2 S1 2.409 1_555 1_555
Ru2 S2 2.386 1_555 1_555
Ru2 S3 2.424 1_555 1_555
#END

data_CSD_CIF_IROWUH
_audit_creation_date 2004-05-25
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD IROWUH
_database_code_depnum_ccdc_archive 'CCDC 234916'
_chemical_formula_sum 'C18 H27 Cl1 N6 O4'
_chemical_formula_moiety
;
C18 H27 N6 O4 1+,Cl1 1-
;
_journal_coeditor_code "IUCr BT6403"
_journal_coden_Cambridge 1370
_journal_volume 60
_journal_year 2004
_journal_page_first o291
_journal_name_full 'Acta Crystallogr.,Sect.E:Struct.Rep.Online '
loop_
_publ_author_name
"W.Clegg"
"B.T.Golding"
"R.W.Harrington"
"R.Scott"
_chemical_name_systematic
;
1-(2-(4-(2,4-Dinitrophenyl)piperazin-1-yl)ethyl)-4-aza-1-azonia-bicyclo(2.2.2)
octane chloride
;
_cell_volume   1972.460
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.438
_exptl_crystal_description 'block'
_exptl_crystal_preparation 'methanol/acetone/diethyl ether'
_diffrn_ambient_temperature 150
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.046
_refine_ls_wR_factor_gt 0.046
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,1/2+z
3 -x,-y,-z
4 -1/2-x,-1/2+y,-1/2-z
_cell_length_a 6.9664(14)
_cell_length_b 24.389(5)
_cell_length_c 11.713(2)
_cell_angle_alpha 90
_cell_angle_beta 97.63(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.98012(8) 0.70015(2) 0.79270(5)
O1 O 0.9758(2) 0.41449(7) 0.89123(16)
O2 O 1.1529(2) 0.48746(7) 0.91560(15)
O3 O 0.3215(3) 0.42861(7) 0.69357(17)
O4 O 0.3004(2) 0.48088(6) 0.54423(14)
N1 N 1.0023(3) 0.46361(8) 0.87736(17)
N2 N 0.3741(3) 0.46832(8) 0.64141(18)
N3 N 0.4321(3) 0.58812(7) 0.60285(16)
N4 N 0.1585(3) 0.66049(7) 0.47876(16)
N5 N 0.0067(3) 0.78021(7) 0.45569(15)
N6 N -0.0598(3) 0.85057(7) 0.60961(16)
C1 C 0.8486(3) 0.49533(9) 0.81036(19)
C2 C 0.6771(3) 0.47010(9) 0.76672(19)
H1 H 0.65390 0.43280 0.78370
C3 C 0.5399(3) 0.50050(9) 0.69765(19)
C4 C 0.5650(3) 0.55670(9) 0.67239(19)
C5 C 0.7413(3) 0.57985(9) 0.72283(19)
H2 H 0.76510 0.61750 0.70910
C6 C 0.8797(3) 0.55051(9) 0.79060(19)
H3 H 0.99610 0.56780 0.82390
C7 C 0.2273(3) 0.58943(9) 0.6227(2)
H4 H 0.21100 0.61600 0.68460
H5 H 0.18820 0.55280 0.64760
C8 C 0.1009(3) 0.60579(9) 0.5138(2)
H6 H 0.11500 0.57890 0.45210
H7 H -0.03660 0.60620 0.52700
C9 C 0.4932(3) 0.64086(9) 0.5604(2)
H8 H 0.62720 0.63780 0.54170
H9 H 0.49180 0.66900 0.62110
C10 C 0.3591(3) 0.65811(9) 0.4540(2)
H10 H 0.39850 0.69460 0.42820
H11 H 0.36890 0.63160 0.39100
C11 C 0.0254(3) 0.68101(9) 0.3809(2)
H12 H -0.10890 0.67270 0.39440
H13 H 0.04990 0.66090 0.31090
C12 C 0.0413(3) 0.74204(9) 0.35869(19)
H14 H 0.17240 0.74950 0.33860
H15 H -0.05250 0.75140 0.29040
C13 C -0.1617(3) 0.76198(9) 0.5146(2)
H16 H -0.12630 0.72880 0.56140
H17 H -0.27400 0.75300 0.45660
C14 C -0.2142(3) 0.80880(9) 0.5921(2)
H18 H -0.33600 0.82620 0.55660
H19 H -0.23640 0.79370 0.66770
C15 C 0.1812(3) 0.78547(9) 0.54612(19)
H20 H 0.29060 0.80190 0.51210
H21 H 0.22140 0.74890 0.57710
C16 C 0.1252(3) 0.82251(9) 0.6434(2)
H22 H 0.11580 0.79990 0.71260
H23 H 0.22810 0.85020 0.66360
C17 C -0.0352(3) 0.83649(9) 0.4035(2)
H24 H -0.15860 0.83570 0.35070
H25 H 0.06950 0.84720 0.35850
C18 C -0.0491(4) 0.87833(9) 0.4999(2)
H26 H 0.06580 0.90260 0.50740
H27 H -0.16570 0.90140 0.48000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 N1 1.226 1_555 1_555
O2 N1 1.231 1_555 1_555
O3 N2 1.227 1_555 1_555
O4 N2 1.224 1_555 1_555
N1 C1 1.462 1_555 1_555
N2 C3 1.477 1_555 1_555
N3 C4 1.381 1_555 1_555
N4 C8 1.467 1_555 1_555
N5 C12 1.513 1_555 1_555
N6 C14 1.476 1_555 1_555
C1 C2 1.380 1_555 1_555
C2 H1 0.950 1_555 1_555
C3 C2 1.383 1_555 1_555
C4 C3 1.418 1_555 1_555
C5 C4 1.408 1_555 1_555
H2 C5 0.951 1_555 1_555
C6 C1 1.387 1_555 1_555
H3 C6 0.951 1_555 1_555
C7 N3 1.476 1_555 1_555
H4 C7 0.990 1_555 1_555
H5 C7 0.989 1_555 1_555
C8 C7 1.504 1_555 1_555
H6 C8 0.990 1_555 1_555
H7 C8 0.990 1_555 1_555
C9 N3 1.463 1_555 1_555
H8 C9 0.990 1_555 1_555
H9 C9 0.989 1_555 1_555
C10 N4 1.466 1_555 1_555
H10 C10 0.990 1_555 1_555
H11 C10 0.990 1_555 1_555
C11 N4 1.464 1_555 1_555
H12 C11 0.990 1_555 1_555
H13 C11 0.989 1_555 1_555
C12 C11 1.518 1_555 1_555
H14 C12 0.990 1_555 1_555
H15 C12 0.990 1_555 1_555
C13 N5 1.505 1_555 1_555
H16 C13 0.990 1_555 1_555
H17 C13 0.990 1_555 1_555
C14 C13 1.533 1_555 1_555
H18 C14 0.990 1_555 1_555
H19 C14 0.990 1_555 1_555
C15 N5 1.508 1_555 1_555
H20 C15 0.990 1_555 1_555
H21 C15 0.989 1_555 1_555
C16 N6 1.466 1_555 1_555
H22 C16 0.990 1_555 1_555
H23 C16 0.990 1_555 1_555
C17 N5 1.515 1_555 1_555
H24 C17 0.990 1_555 1_555
H25 C17 0.990 1_555 1_555
C18 N6 1.463 1_555 1_555
H26 C18 0.990 1_555 1_555
H27 C18 0.990 1_555 1_555
C5 C6 1.367 1_555 1_555
C9 C10 1.515 1_555 1_555
C15 C16 1.544 1_555 1_555
C17 C18 1.534 1_555 1_555
#END

data_CSD_CIF_IVEMOL
_audit_creation_date 2004-08-04
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD IVEMOL
_database_code_depnum_ccdc_archive 'CCDC 209604'
_chemical_formula_sum 'C18.25 H32.5 Cl4.5 N2 Ru1'
_chemical_formula_moiety
;
C17 H30 Cl1 N2 Ru1 1+,Cl1 1-,1.25(C1 H2 Cl2)
;
_journal_coden_Cambridge 155
_journal_volume 357
_journal_year 2004
_journal_page_first 1247
_journal_name_full 'Inorg.Chim.Acta '
loop_
_publ_author_name
"M.D.Jones"
"F.A.A.Paz"
"J.E.Davies"
"R.Raja"
"J.Klinowski"
"B.F.G.Johnson"
_chemical_name_systematic
;
(η⁶-1-Isopropyl-4-methylbenzene)-chloro-(1-ethyl-2-(aminomethyl)pyrrolidine
-N,N')-ruthenium(ii) chloride dichloromethane solvate
;
_cell_volume   9355.797
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.535
_exptl_special_details
;
cif gives study temperature as 220 K

;
_exptl_crystal_description 'plate'
_exptl_crystal_preparation 'dichloromethane/methanol/diethyl ether'
_diffrn_ambient_temperature 180
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0354
_refine_ls_wR_factor_gt 0.0354
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
_cell_length_a 14.6354(1)
_cell_length_b 14.8711(1)
_cell_length_c 42.9866(3)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 16
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
Ru 1.40
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ru1 Ru 0.34659(3) 0.81585(3) 0.223581(11)
Cl1 Cl 0.18428(9) 0.7980(1) 0.21677(4)
Cl2 Cl 0.10842(11) 0.88741(10) 0.30260(4)
N1 N 0.3433(3) 0.6986(3) 0.25599(10)
N2 N 0.3089(3) 0.8787(3) 0.26558(11)
H1 H 0.33710 0.93310 0.26690
H2 H 0.24750 0.88830 0.26560
C1 C 0.3199(4) 0.5801(4) 0.21451(15)
H3 H 0.28170 0.52920 0.20910
H4 H 0.38300 0.56060 0.21610
H5 H 0.31480 0.62580 0.19850
C2 C 0.2895(4) 0.6182(4) 0.24517(14)
H6 H 0.29390 0.57100 0.26100
H7 H 0.22500 0.63540 0.24350
C3 C 0.4373(4) 0.6674(4) 0.26617(14)
H8 H 0.47910 0.71870 0.26780
H9 H 0.46250 0.62460 0.25110
C4 C 0.4248(5) 0.6222(5) 0.29810(15)
H10 H 0.47680 0.63540 0.31170
H11 H 0.41950 0.55680 0.29580
C5 C 0.3358(6) 0.6623(5) 0.31149(16)
H12 H 0.29030 0.61510 0.31500
H13 H 0.34770 0.69340 0.33120
C6 C 0.3027(5) 0.7287(4) 0.28659(14)
H14 H 0.23510 0.72700 0.28530
C7 C 0.3339(4) 0.8236(4) 0.29276(13)
H15 H 0.30420 0.84710 0.31150
H16 H 0.40020 0.82500 0.29590
C8 C 0.4862(4) 0.8699(4) 0.22117(14)
C9 C 0.4833(4) 0.7854(4) 0.20568(14)
H17 H 0.51710 0.73430 0.21500
C10 C 0.4216(4) 0.7673(4) 0.18119(14)
H18 H 0.41300 0.70440 0.17420
C11 C 0.3570(4) 0.8342(4) 0.17179(13)
C12 C 0.3597(4) 0.9177(4) 0.18766(14)
H19 H 0.30850 0.96040 0.18460
C13 C 0.4210(4) 0.9345(4) 0.21139(15)
H20 H 0.41240 0.98910 0.22420
C14 C 0.5541(4) 0.8885(5) 0.24629(15)
H21 H 0.60930 0.91330 0.23720
H22 H 0.56870 0.83300 0.25700
H23 H 0.52850 0.93120 0.26090
C15 C 0.2905(4) 0.8200(5) 0.14560(14)
H24 H 0.23300 0.85110 0.15120
C16 C 0.3291(5) 0.8666(5) 0.11651(15)
H25 H 0.34170 0.92920 0.12120
H26 H 0.28480 0.86310 0.09980
H27 H 0.38510 0.83700 0.11020
C17 C 0.2669(5) 0.7225(5) 0.13885(17)
H28 H 0.24230 0.69470 0.15750
H29 H 0.32160 0.69060 0.13240
H30 H 0.22190 0.71980 0.12230
Ru2 Ru -0.11847(3) 0.63311(3) 0.263434(11)
Cl3 Cl -0.26770(11) 0.62845(12) 0.28740(4)
Cl4 Cl -0.41259(11) 0.55868(10) 0.20770(4)
N3 N -0.1593(3) 0.7643(3) 0.24285(11)
N4 N -0.1895(3) 0.5896(3) 0.22341(11)
H31 H -0.16090 0.54060 0.21530
H32 H -0.24720 0.57310 0.22880
C18 C -0.1548(5) 0.8462(5) 0.29440(16)
H33 H -0.18980 0.88770 0.30710
H34 H -0.09610 0.87290 0.28940
H35 H -0.14530 0.79060 0.30570
C19 C -0.2060(4) 0.8271(4) 0.26501(16)
H36 H -0.21720 0.88410 0.25430
H37 H -0.26550 0.80150 0.27050
C20 C -0.0811(4) 0.8142(4) 0.22736(16)
H38 H -0.03920 0.77190 0.21720
H39 H -0.04680 0.84960 0.24260
C21 C -0.1273(5) 0.8764(5) 0.20303(18)
H40 H -0.13900 0.93600 0.21190
H41 H -0.08850 0.88320 0.18460
C22 C -0.2172(5) 0.8294(5) 0.19462(18)
H42 H -0.21700 0.81100 0.17270
H43 H -0.26920 0.86960 0.19820
C23 C -0.2231(5) 0.7468(4) 0.21596(15)
H44 H -0.28640 0.74000 0.22380
C24 C -0.1938(5) 0.6614(4) 0.19968(15)
H45 H -0.23790 0.64550 0.18340
H46 H -0.13380 0.66960 0.19000
C25 C 0.0143(4) 0.5870(4) 0.24625(15)
C26 C 0.0274(4) 0.6642(4) 0.26409(15)
H47 H 0.04870 0.71970 0.25360
C27 C -0.0037(4) 0.6704(4) 0.29556(15)
H48 H -0.00490 0.73020 0.30570
C28 C -0.0511(4) 0.5992(4) 0.30972(15)
C29 C -0.0677(5) 0.5213(4) 0.29071(15)
H49 H -0.11180 0.47570 0.29820
C30 C -0.0354(4) 0.5145(4) 0.26090(17)
H50 H -0.05650 0.46370 0.24790
C31 C 0.0483(5) 0.5800(5) 0.21311(17)
H51 H 0.11040 0.55710 0.21310
H52 H 0.04710 0.63900 0.20350
H53 H 0.00920 0.53940 0.20150
C32 C -0.0856(6) 0.6036(5) 0.34289(16)
H54 H -0.15160 0.58930 0.34210
C33 C -0.0423(10) 0.5322(9) 0.3610(3)
H55 H -0.06500 0.53390 0.38220
H56 H 0.02340 0.54090 0.36100
H57 H -0.05670 0.47440 0.35180
C34 C -0.0773(8) 0.6912(7) 0.3589(2)
H58 H -0.10310 0.68660 0.37960
H59 H -0.11010 0.73670 0.34720
H60 H -0.01340 0.70780 0.36040
Ru3 Ru 0.32748(3) 0.12255(3) 0.018040(11)
Cl5 Cl 0.32332(11) -0.02529(10) 0.04105(4)
Cl6 Cl 0.39908(10) -0.16018(9) -0.03761(4)
N5 N 0.1903(3) 0.0898(3) -0.00119(10)
N6 N 0.3640(3) 0.0533(3) -0.02301(11)
H61 H 0.41310 0.08080 -0.03180
H62 H 0.38050 -0.00400 -0.01810
C35 C 0.1099(4) 0.0999(5) 0.05102(14)
H63 H 0.06570 0.06880 0.06390
H64 H 0.08730 0.15950 0.04610
H65 H 0.16740 0.10490 0.06210
C36 C 0.1244(4) 0.0475(4) 0.02119(14)
H66 H 0.14670 -0.01270 0.02650
H67 H 0.06530 0.04050 0.01070
C37 C 0.1439(4) 0.1677(4) -0.01715(14)
H68 H 0.18920 0.20600 -0.02750
H69 H 0.11040 0.20410 -0.00200
C38 C 0.0781(5) 0.1274(5) -0.04109(17)
H70 H 0.01620 0.12320 -0.03260
H71 H 0.07640 0.16420 -0.06000
C39 C 0.1167(4) 0.0340(4) -0.04797(15)
H72 H 0.13180 0.02810 -0.07010
H73 H 0.07230 -0.01270 -0.04250
C40 C 0.2028(4) 0.0256(4) -0.02795(14)
H74 H 0.20820 -0.03660 -0.02000
C41 C 0.2890(4) 0.0507(4) -0.04550(14)
H75 H 0.30170 0.00610 -0.06170
H76 H 0.28170 0.10960 -0.05540
C42 C 0.3754(4) 0.2556(4) 0.00164(17)
C43 C 0.3013(4) 0.2671(4) 0.02233(17)
H77 H 0.24310 0.29190 0.01430
C44 C 0.3042(5) 0.2310(5) 0.05313(18)
H78 H 0.24710 0.22990 0.06550
C45 C 0.3793(6) 0.1794(5) 0.06354(16)
C46 C 0.4509(5) 0.1629(5) 0.04200(18)
H79 H 0.49770 0.11700 0.04700
C47 C 0.4497(4) 0.2010(4) 0.01265(16)
H80 H 0.49570 0.18050 -0.00270
C48 C 0.3785(5) 0.2943(4) -0.02988(17)
H81 H 0.40310 0.35480 -0.02890
H82 H 0.31720 0.29620 -0.03850
H83 H 0.41710 0.25740 -0.04300
C49 C 0.3904(7) 0.1361(7) 0.0956(2)
H84 H 0.40170 0.07110 0.09230
C50 C 0.4718(7) 0.1741(8) 0.1118(2)
H85 H 0.47850 0.14590 0.13200
H86 H 0.46390 0.23840 0.11440
H87 H 0.52610 0.16280 0.09940
C51 C 0.3074(8) 0.1447(8) 0.1147(3)
H88 H 0.31780 0.11720 0.13490
H89 H 0.25690 0.11460 0.10440
H90 H 0.29280 0.20780 0.11740
Ru4 Ru 0.65042(3) -0.09254(3) 0.024471(11)
Cl7 Cl 0.67112(11) 0.06722(9) 0.03071(4)
Cl8 Cl 0.56026(13) 0.13937(12) -0.05515(4)
N7 N 0.7694(3) -0.0897(3) -0.00780(11)
N8 N 0.5861(3) -0.0560(3) -0.01760(11)
H91 H 0.53180 -0.08540 -0.01920
H92 H 0.57430 0.00410 -0.01740
C52 C 0.8869(4) -0.0680(5) 0.03477(15)
H93 H 0.93940 -0.03170 0.04040
H94 H 0.90480 -0.13080 0.03380
H95 H 0.83930 -0.06060 0.05030
C53 C 0.8513(4) -0.0384(4) 0.00334(14)
H96 H 0.83550 0.02550 0.00440
H97 H 0.90040 -0.04500 -0.01200
C54 C 0.7994(4) -0.1808(4) -0.01858(14)
H98 H 0.74670 -0.22120 -0.02030
H99 H 0.84290 -0.20680 -0.00370
C55 C 0.8447(5) -0.1688(5) -0.05040(15)
H100 H 0.82840 -0.21820 -0.06440
H101 H 0.91140 -0.16650 -0.04840
C56 C 0.8070(5) -0.0777(5) -0.06288(16)
H102 H 0.85630 -0.03360 -0.06520
H103 H 0.77690 -0.08590 -0.08310
C57 C 0.7387(4) -0.0473(4) -0.03833(14)
H104 H 0.74010 0.01900 -0.03650
C58 C 0.6438(4) -0.0779(4) -0.04499(13)
H105 H 0.62030 -0.04750 -0.06350
H106 H 0.64310 -0.14290 -0.04880
C59 C 0.5976(4) -0.2313(4) 0.02740(14)
C60 C 0.6826(4) -0.2260(4) 0.04265(14)
H107 H 0.73510 -0.25880 0.03350
C61 C 0.7001(4) -0.1645(4) 0.06685(14)
H108 H 0.76370 -0.15510 0.07390
C62 C 0.6325(4) -0.1046(4) 0.07644(13)
C63 C 0.5465(4) -0.1052(4) 0.06079(14)
H109 H 0.50310 -0.05510 0.06430
C64 C 0.5288(4) -0.1678(4) 0.03674(14)
H110 H 0.47300 -0.16110 0.02390
C65 C 0.5768(5) -0.2983(4) 0.00182(15)
H111 H 0.55440 -0.35370 0.01100
H112 H 0.63200 -0.31040 -0.00990
H113 H 0.53060 -0.27360 -0.01190
C66 C 0.6452(5) -0.0365(5) 0.10231(15)
H114 H 0.61700 0.02090 0.09570
C67 C 0.5936(6) -0.0713(6) 0.13128(17)
H115 H 0.53040 -0.08290 0.12590
H116 H 0.59630 -0.02640 0.14760
H117 H 0.62190 -0.12650 0.13850
C68 C 0.7438(6) -0.0182(7) 0.1114(2)
H118 H 0.77680 0.00480 0.09350
H119 H 0.77210 -0.07360 0.11840
H120 H 0.74540 0.02580 0.12800
C69 C -0.4475(10) 0.922(1) 0.3436(3)
H121 H -0.42660 0.97660 0.33290
H122 H -0.51320 0.91690 0.33950
Cl9 Cl -0.4360(5) 0.9384(4) 0.37896(15)
Cl10 Cl -0.3956(2) 0.8324(2) 0.32557(6)
C70 C 0.8123(7) 0.3242(7) 0.1235(2)
H123 H 0.85340 0.35580 0.10920
H124 H 0.83770 0.32830 0.14450
Cl11 Cl 0.8013(5) 0.2175(4) 0.11299(13)
Cl12 Cl 0.7043(3) 0.3712(4) 0.12233(8)
C71 C 0.0374(6) 0.4567(6) 0.1313(2)
H125 H 0.01920 0.42750 0.15070
H126 H 0.04490 0.40980 0.11540
Cl13 Cl -0.0486(2) 0.5313(2) 0.11955(9)
Cl14 Cl 0.14100(19) 0.5121(2) 0.13664(5)
C72 C 0.0158(7) 0.7534(7) 0.1000(2)
H127 H -0.02120 0.72610 0.08350
H128 H 0.05280 0.70560 0.10930
Cl15 Cl -0.0537(4) 0.7941(3) 0.12684(13)
Cl16 Cl 0.08933(17) 0.83300(16) 0.08308(5)
C73 C 0.6169(7) 0.6218(8) 0.1278(2)
H129 H 0.60700 0.55670 0.12820
H130 H 0.61460 0.64320 0.14940
Cl17 Cl 0.53134(16) 0.67002(19) 0.10793(6)
Cl18 Cl 0.72628(17) 0.6429(2) 0.11300(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 Cl1 2.408 1_555 1_555
N1 Ru1 2.232 1_555 1_555
N2 Ru1 2.106 1_555 1_555
H1 N2 0.910 1_555 1_555
H2 N2 0.910 1_555 1_555
C1 H3 0.969 1_555 1_555
H4 C1 0.970 1_555 1_555
H5 C1 0.970 1_555 1_555
C2 N1 1.505 1_555 1_555
H6 C2 0.980 1_555 1_555
H7 C2 0.981 1_555 1_555
C3 N1 1.516 1_555 1_555
H8 C3 0.980 1_555 1_555
H9 C3 0.980 1_555 1_555
C4 C3 1.539 1_555 1_555
H10 C4 0.980 1_555 1_555
H11 C4 0.981 1_555 1_555
C5 C4 1.544 1_555 1_555
H12 C5 0.979 1_555 1_555
H13 C5 0.981 1_555 1_555
C6 N1 1.511 1_555 1_555
H14 C6 0.991 1_555 1_555
C7 N2 1.473 1_555 1_555
H15 C7 0.980 1_555 1_555
H16 C7 0.980 1_555 1_555
C8 Ru1 2.198 1_555 1_555
C9 Ru1 2.191 1_555 1_555
H17 C9 0.991 1_555 1_555
C10 Ru1 2.247 1_555 1_555
H18 C10 0.990 1_555 1_555
C11 Ru1 2.248 1_555 1_555
C12 Ru1 2.171 1_555 1_555
H19 C12 0.991 1_555 1_555
C13 Ru1 2.139 1_555 1_555
H20 C13 0.989 1_555 1_555
C14 C8 1.493 1_555 1_555
H21 C14 0.970 1_555 1_555
H22 C14 0.969 1_555 1_555
H23 C14 0.969 1_555 1_555
C15 C11 1.503 1_555 1_555
H24 C15 0.990 1_555 1_555
C16 C15 1.537 1_555 1_555
H25 C16 0.970 1_555 1_555
H26 C16 0.969 1_555 1_555
H27 C16 0.969 1_555 1_555
C17 C15 1.518 1_555 1_555
H28 C17 0.971 1_555 1_555
H29 C17 0.971 1_555 1_555
H30 C17 0.970 1_555 1_555
Ru2 Cl3 2.416 1_555 1_555
N3 Ru2 2.224 1_555 1_555
N4 Ru2 2.112 1_555 1_555
H31 N4 0.910 1_555 1_555
H32 N4 0.909 1_555 1_555
C18 H33 0.970 1_555 1_555
H34 C18 0.971 1_555 1_555
H35 C18 0.969 1_555 1_555
C19 N3 1.499 1_555 1_555
H36 C19 0.978 1_555 1_555
H37 C19 0.979 1_555 1_555
C20 N3 1.518 1_555 1_555
H38 C20 0.981 1_555 1_555
H39 C20 0.979 1_555 1_555
C21 C20 1.551 1_555 1_555
H40 C21 0.980 1_555 1_555
H41 C21 0.980 1_555 1_555
C22 C21 1.533 1_555 1_555
H42 C22 0.981 1_555 1_555
H43 C22 0.980 1_555 1_555
C23 N3 1.509 1_555 1_555
H44 C23 0.991 1_555 1_555
C24 N4 1.478 1_555 1_555
H45 C24 0.981 1_555 1_555
H46 C24 0.979 1_555 1_555
C25 Ru2 2.189 1_555 1_555
C26 Ru2 2.185 1_555 1_555
H47 C26 0.991 1_555 1_555
C27 Ru2 2.244 1_555 1_555
H48 C27 0.991 1_555 1_555
C28 Ru2 2.277 1_555 1_555
C29 Ru2 2.166 1_555 1_555
H49 C29 0.990 1_555 1_555
C30 Ru2 2.145 1_555 1_555
H50 C30 0.989 1_555 1_555
C31 C25 1.513 1_555 1_555
H51 C31 0.971 1_555 1_555
H52 C31 0.970 1_555 1_555
H53 C31 0.970 1_555 1_555
C32 C28 1.514 1_555 1_555
H54 C32 0.990 1_555 1_555
C33 C32 1.461 1_555 1_555
H55 C33 0.970 1_555 1_555
H56 C33 0.970 1_555 1_555
H57 C33 0.969 1_555 1_555
C34 C32 1.478 1_555 1_555
H58 C34 0.969 1_555 1_555
H59 C34 0.970 1_555 1_555
H60 C34 0.969 1_555 1_555
Ru3 Cl5 2.412 1_555 1_555
N5 Ru3 2.225 1_555 1_555
N6 Ru3 2.112 1_555 1_555
H61 N6 0.909 1_555 1_555
H62 N6 0.910 1_555 1_555
C35 H63 0.969 1_555 1_555
H64 C35 0.969 1_555 1_555
H65 C35 0.970 1_555 1_555
C36 N5 1.500 1_555 1_555
H66 C36 0.980 1_555 1_555
H67 C36 0.981 1_555 1_555
C37 N5 1.508 1_555 1_555
H68 C37 0.981 1_555 1_555
H69 C37 0.979 1_555 1_555
C38 C37 1.532 1_555 1_555
H70 C38 0.979 1_555 1_555
H71 C38 0.980 1_555 1_555
C39 C38 1.528 1_555 1_555
H72 C39 0.981 1_555 1_555
H73 C39 0.980 1_555 1_555
C40 N5 1.506 1_555 1_555
H74 C40 0.989 1_555 1_555
C41 N6 1.463 1_555 1_555
H75 C41 0.979 1_555 1_555
H76 C41 0.980 1_555 1_555
C42 Ru3 2.214 1_555 1_555
C43 Ru3 2.191 1_555 1_555
H77 C43 0.990 1_555 1_555
C44 Ru3 2.234 1_555 1_555
H78 C44 0.991 1_555 1_555
C45 Ru3 2.262 1_555 1_555
C46 Ru3 2.164 1_555 1_555
H79 C46 0.991 1_555 1_555
C47 Ru3 2.148 1_555 1_555
H80 C47 0.991 1_555 1_555
C48 C42 1.473 1_555 1_555
H81 C48 0.970 1_555 1_555
H82 C48 0.971 1_555 1_555
H83 C48 0.969 1_555 1_555
C49 C45 1.530 1_555 1_555
H84 C49 0.991 1_555 1_555
C50 C49 1.491 1_555 1_555
H85 C50 0.969 1_555 1_555
H86 C50 0.970 1_555 1_555
H87 C50 0.972 1_555 1_555
C51 C49 1.472 1_555 1_555
H88 C51 0.972 1_555 1_555
H89 C51 0.971 1_555 1_555
H90 C51 0.969 1_555 1_555
Ru4 Cl7 2.410 1_555 1_555
N7 Ru4 2.227 1_555 1_555
N8 Ru4 2.110 1_555 1_555
H91 N8 0.910 1_555 1_555
H92 N8 0.910 1_555 1_555
C52 H93 0.970 1_555 1_555
H94 C52 0.971 1_555 1_555
H95 C52 0.971 1_555 1_555
C53 N7 1.499 1_555 1_555
H96 C53 0.979 1_555 1_555
H97 C53 0.980 1_555 1_555
C54 N7 1.498 1_555 1_555
H98 C54 0.980 1_555 1_555
H99 C54 0.982 1_555 1_555
C55 C54 1.530 1_555 1_555
H100 C55 0.979 1_555 1_555
H101 C55 0.981 1_555 1_555
C56 C55 1.558 1_555 1_555
H102 C56 0.980 1_555 1_555
H103 C56 0.982 1_555 1_555
C57 N7 1.524 1_555 1_555
H104 C57 0.989 1_555 1_555
C58 N8 1.485 1_555 1_555
H105 C58 0.978 1_555 1_555
H106 C58 0.980 1_555 1_555
C59 Ru4 2.207 1_555 1_555
C60 Ru4 2.184 1_555 1_555
H107 C60 0.991 1_555 1_555
C61 Ru4 2.234 1_555 1_555
H108 C61 0.989 1_555 1_555
C62 Ru4 2.256 1_555 1_555
C63 Ru4 2.188 1_555 1_555
H109 C63 0.991 1_555 1_555
C64 Ru4 2.168 1_555 1_555
H110 C64 0.991 1_555 1_555
C65 C59 1.515 1_555 1_555
H111 C65 0.971 1_555 1_555
H112 C65 0.969 1_555 1_555
H113 C65 0.970 1_555 1_555
C66 C62 1.516 1_555 1_555
H114 C66 0.990 1_555 1_555
C67 C66 1.546 1_555 1_555
H115 C67 0.969 1_555 1_555
H116 C67 0.969 1_555 1_555
H117 C67 0.970 1_555 1_555
C68 C66 1.520 1_555 1_555
H118 C68 0.971 1_555 1_555
H119 C68 0.970 1_555 1_555
H120 C68 0.968 1_555 1_555
C69 H121 0.982 1_555 1_555
H122 C69 0.981 1_555 1_555
Cl9 C69 1.549 1_555 1_555
Cl10 C69 1.718 1_555 1_555
C70 H123 0.980 1_555 1_555
H124 C70 0.978 1_555 1_555
Cl11 C70 1.658 1_555 1_555
Cl12 C70 1.729 1_555 1_555
C71 H125 0.977 1_555 1_555
H126 C71 0.983 1_555 1_555
Cl13 C71 1.752 1_555 1_555
Cl14 C71 1.741 1_555 1_555
C72 H127 0.980 1_555 1_555
H128 C72 0.979 1_555 1_555
Cl15 C72 1.653 1_555 1_555
Cl16 C72 1.757 1_555 1_555
C73 H129 0.979 1_555 1_555
H130 C73 0.982 1_555 1_555
Cl17 C73 1.677 1_555 1_555
Cl18 C73 1.751 1_555 1_555
C1 C2 1.502 1_555 1_555
C5 C6 1.535 1_555 1_555
C6 C7 1.507 1_555 1_555
C8 C9 1.423 1_555 1_555
C8 C13 1.418 1_555 1_555
C9 C10 1.413 1_555 1_555
C10 C11 1.431 1_555 1_555
C11 C12 1.417 1_555 1_555
C12 C13 1.381 1_555 1_555
C18 C19 1.496 1_555 1_555
C22 C23 1.536 1_555 1_555
C23 C24 1.512 1_555 1_555
C25 C26 1.394 1_555 1_555
C25 C30 1.445 1_555 1_555
C26 C27 1.430 1_555 1_555
C27 C28 1.405 1_555 1_555
C28 C29 1.438 1_555 1_555
C29 C30 1.370 1_555 1_555
C35 C36 1.515 1_555 1_555
C39 C40 1.531 1_555 1_555
C40 C41 1.517 1_555 1_555
C42 C43 1.413 1_555 1_555
C42 C47 1.437 1_555 1_555
C43 C44 1.429 1_555 1_555
C44 C45 1.413 1_555 1_555
C45 C46 1.420 1_555 1_555
C46 C47 1.383 1_555 1_555
C52 C53 1.513 1_555 1_555
C56 C57 1.522 1_555 1_555
C57 C58 1.489 1_555 1_555
C59 C60 1.408 1_555 1_555
C59 C64 1.438 1_555 1_555
C60 C61 1.409 1_555 1_555
C61 C62 1.394 1_555 1_555
C62 C63 1.427 1_555 1_555
C63 C64 1.415 1_555 1_555
#END

data_CSD_CIF_IVENEC
_audit_creation_date 2004-08-04
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD IVENEC
_database_code_depnum_ccdc_archive 'CCDC 209607'
_chemical_formula_sum 'C19 H33 Cl2 N2 O0.5 Ru1'
_chemical_formula_moiety
;
C19 H32 Cl1 N2 Ru1 1+,Cl1 1-,0.5(H2 O1)
;
_journal_coden_Cambridge 155
_journal_volume 357
_journal_year 2004
_journal_page_first 1247
_journal_name_full 'Inorg.Chim.Acta '
loop_
_publ_author_name
"M.D.Jones"
"F.A.A.Paz"
"J.E.Davies"
"R.Raja"
"J.Klinowski"
"B.F.G.Johnson"
_chemical_name_systematic
;
(η⁶-1-Isopropyl-4-methylbenzene)-chloro-(2-(pyrrolidinylmethyl)pyrrolidine-
N,N')-ruthenium(ii) chloride hemihydrate
;
_cell_volume   4749.895
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.31
_exptl_special_details
;
Data and published formula suggest that the structure is a hemihydrate, but 
the formulation is described as a monohydrate in paper
;
_exptl_crystal_description 'needle'
_exptl_crystal_preparation 'methanol/dichloromethane/diethyl ether'
_diffrn_ambient_temperature 180
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0398
_refine_ls_wR_factor_gt 0.0398
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_H-M 'I 4'
_symmetry_Int_Tables_number 79
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 -y,x,z
4 y,-x,z
5 1/2+x,1/2+y,1/2+z
6 1/2-x,1/2-y,1/2+z
7 1/2-y,1/2+x,1/2+z
8 1/2+y,1/2-x,1/2+z
_cell_length_a 22.2351(5)
_cell_length_b 22.2351(5)
_cell_length_c 9.6074(2)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
Ru 1.40
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ru1 Ru 0.693562(15) 0.100520(15) 0.53156(6)
Cl1 Cl 0.78099(6) 0.16391(6) 0.56352(14)
Cl2 Cl 0.49758(6) 0.14977(7) 0.56302(14)
N1 N 0.63798(19) 0.1726(2) 0.6010(4)
H1 H 0.59990 0.15590 0.61100
N2 N 0.67752(18) 0.15131(18) 0.3410(4)
C1 C 0.6517(3) 0.2008(3) 0.7391(6)
H2 H 0.69570 0.20400 0.75340
H3 H 0.63430 0.17680 0.81590
C2 C 0.6232(3) 0.2625(3) 0.7334(6)
H4 H 0.64140 0.29010 0.80250
H5 H 0.57930 0.26050 0.74880
C3 C 0.6382(3) 0.2817(2) 0.5847(6)
H6 H 0.68000 0.29670 0.57800
H7 H 0.61030 0.31340 0.55210
C4 C 0.6301(2) 0.2238(2) 0.5003(5)
H8 H 0.58820 0.22260 0.46230
C5 C 0.6742(2) 0.2160(2) 0.3814(5)
H9 H 0.66100 0.24030 0.30060
H10 H 0.71440 0.23030 0.41020
C6 C 0.6216(2) 0.1342(2) 0.2621(5)
H11 H 0.58540 0.15030 0.30910
H12 H 0.61790 0.08990 0.25540
C7 C 0.6287(2) 0.1619(2) 0.1183(5)
H13 H 0.60960 0.20210 0.11450
H14 H 0.61020 0.13600 0.04640
C8 C 0.6972(2) 0.1667(3) 0.0963(5)
H15 H 0.71010 0.14210 0.01580
H16 H 0.70930 0.20900 0.08040
C9 C 0.7244(2) 0.1426(2) 0.2318(5)
H17 H 0.73460 0.09950 0.22220
H18 H 0.76140 0.16510 0.25590
C10 C 0.5741(3) 0.0106(3) 0.4295(8)
H19 H 0.56240 -0.03160 0.44050
H20 H 0.57800 0.02010 0.33030
H21 H 0.54340 0.03650 0.47130
C11 C 0.6340(2) 0.0212(2) 0.5016(6)
C12 C 0.6880(3) 0.0139(2) 0.4274(6)
H22 H 0.68700 0.01230 0.32340
C13 C 0.7445(2) 0.0179(2) 0.4975(6)
H23 H 0.78250 0.01920 0.44190
C14 C 0.7464(3) 0.0301(3) 0.6434(6)
C15 C 0.6922(3) 0.0400(3) 0.7140(6)
H24 H 0.69300 0.05760 0.80970
C16 C 0.6375(3) 0.0368(3) 0.6420(6)
H25 H 0.60040 0.05210 0.68910
C17 C 0.8070(3) 0.0314(3) 0.7119(7)
H26 H 0.83620 0.05070 0.64670
C18 C 0.8078(4) 0.0668(4) 0.8527(7)
H27 H 0.79600 0.10870 0.83590
H28 H 0.84830 0.06570 0.89240
H29 H 0.77940 0.04830 0.91790
C19 C 0.8265(3) -0.0343(3) 0.7352(9)
H30 H 0.82380 -0.05640 0.64720
H31 H 0.80000 -0.05310 0.80430
H32 H 0.86810 -0.03520 0.76910
O1 O 0.8724(8) 0.0502(8) 0.221(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 Cl1 2.421 1_555 1_555
N1 Ru1 2.131 1_555 1_555
H1 N1 0.930 1_555 1_555
N2 Ru1 2.180 1_555 1_555
C1 N1 1.499 1_555 1_555
H2 C1 0.991 1_555 1_555
H3 C1 0.989 1_555 1_555
C2 C1 1.512 1_555 1_555
H4 C2 0.991 1_555 1_555
H5 C2 0.988 1_555 1_555
C3 C2 1.528 1_555 1_555
H6 C3 0.990 1_555 1_555
H7 C3 0.990 1_555 1_555
C4 N1 1.504 1_555 1_555
H8 C4 1.001 1_555 1_555
C5 N2 1.492 1_555 1_555
H9 C5 0.990 1_555 1_555
H10 C5 0.988 1_555 1_555
C6 N2 1.505 1_555 1_555
H11 C6 0.990 1_555 1_555
H12 C6 0.991 1_555 1_555
C7 C6 1.521 1_555 1_555
H13 C7 0.990 1_555 1_555
H14 C7 0.989 1_555 1_555
C8 C7 1.541 1_555 1_555
H15 C8 0.990 1_555 1_555
H16 C8 0.990 1_555 1_555
C9 N2 1.492 1_555 1_555
H17 C9 0.989 1_555 1_555
H18 C9 0.990 1_555 1_555
C10 H19 0.979 1_555 1_555
H20 C10 0.980 1_555 1_555
H21 C10 0.979 1_555 1_555
C11 Ru1 2.224 1_555 1_555
C12 Ru1 2.174 1_555 1_555
H22 C12 1.000 1_555 1_555
C13 Ru1 2.183 1_555 1_555
H23 C13 1.000 1_555 1_555
C14 Ru1 2.233 1_555 1_555
C15 Ru1 2.210 1_555 1_555
H24 C15 0.999 1_555 1_555
C16 Ru1 2.165 1_555 1_555
H25 C16 1.000 1_555 1_555
C17 C14 1.500 1_555 1_555
H26 C17 0.999 1_555 1_555
C18 C17 1.565 1_555 1_555
H27 C18 0.981 1_555 1_555
H28 C18 0.978 1_555 1_555
H29 C18 0.980 1_555 1_555
C19 C17 1.540 1_555 1_555
H30 C19 0.980 1_555 1_555
H31 C19 0.981 1_555 1_555
H32 C19 0.981 1_555 1_555
C3 C4 1.532 1_555 1_555
C4 C5 1.515 1_555 1_555
C8 C9 1.532 1_555 1_555
C10 C11 1.520 1_555 1_555
C11 C12 1.406 1_555 1_555
C11 C16 1.395 1_555 1_555
C12 C13 1.428 1_555 1_555
C13 C14 1.428 1_555 1_555
C14 C15 1.400 1_555 1_555
C15 C16 1.401 1_555 1_555
#END

data_CSD_CIF_JACSAI
_audit_creation_date 2003-09-04
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD JACSAI
_database_code_depnum_ccdc_archive 'CCDC 192075'
_chemical_formula_sum 'C6 H5 Cl4 N1'
_chemical_formula_moiety
;
C6 H5 Cl3 N1 1+,Cl1 1-
;
_journal_coden_Cambridge 644
_journal_volume 58
_journal_year 2003
_journal_page_first 191
_journal_name_full 'Z.Naturforsch.,B:Chem.Sci. '
loop_
_publ_author_name
"E.Lopez-Dupla"
"P.G.Jones"
"F.Vancea"
_chemical_name_systematic
;
2,4,6-trichloroanilinium chloride
;
_cell_volume    444.709
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.739
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 133
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0233
_refine_ls_wR_factor_gt 0.0233
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 4.9741(3)
_cell_length_b 7.9478(4)
_cell_length_c 11.5476(6)
_cell_angle_alpha 81.845(3)
_cell_angle_beta 82.413(3)
_cell_angle_gamma 82.162(3)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.1508(2) 0.21031(13) 0.20660(9)
C2 C 0.2838(2) 0.15154(14) 0.30587(10)
C3 C 0.2601(2) -0.01091(15) 0.36603(10)
H1 H 0.35250 -0.05040 0.43350
C4 C 0.0990(3) -0.11411(15) 0.32573(11)
C5 C -0.0411(2) -0.05954(14) 0.22878(10)
H2 H -0.15260 -0.13150 0.20290
C6 C -0.0141(2) 0.10343(14) 0.17047(10)
N1 N 0.1768(2) 0.37845(12) 0.14110(9)
H3 H 0.233(3) 0.370(2) 0.0649(16)
H4 H 0.301(4) 0.428(2) 0.1625(15)
H5 H 0.024(4) 0.450(2) 0.1461(16)
Cl1 Cl 0.48209(6) 0.28116(4) 0.35705(2)
Cl2 Cl 0.07096(7) -0.31746(4) 0.39976(3)
Cl3 Cl -0.19813(5) 0.17721(3) 0.05282(2)
Cl4 Cl 0.63344(5) 0.62319(3) 0.12855(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 C2 1.391 1_555 1_555
C2 C3 1.389 1_555 1_555
C3 H1 0.950 1_555 1_555
C4 C3 1.385 1_555 1_555
C5 C4 1.383 1_555 1_555
H2 C5 0.950 1_555 1_555
C6 C1 1.396 1_555 1_555
N1 C1 1.452 1_555 1_555
H3 N1 0.896 1_555 1_555
H4 N1 0.856 1_555 1_555
H5 N1 0.886 1_555 1_555
Cl1 C2 1.728 1_555 1_555
Cl2 C4 1.732 1_555 1_555
Cl3 C6 1.727 1_555 1_555
C5 C6 1.388 1_555 1_555
#END

data_CSD_CIF_JEFKOU
_audit_creation_date 1990-11-19
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD JEFKOU
_chemical_formula_sum 'C54 H50 Au1 Cl1 N2 Ni1 P4'
_chemical_formula_moiety
;
C54 H50 Au1 N2 Ni1 P4 1+,Cl1 1-
;
_journal_coden_Cambridge 36
_journal_volume 346
_journal_year 1988
_journal_page_first C39
_journal_name_full 'J.Organomet.Chem. '
loop_
_publ_author_name
"H.P.Kim"
"P.E.Fanwick"
"C.P.Kubiak"
_chemical_name_systematic
;
bis(μ₂-bis(Diphenylphosphino)methane-P,P')-(N-methylisocyano)-gold-nickel(0
) chloride
;
_cell_volume   2533.952
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 1.497
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.02
_refine_ls_wR_factor_gt 0.02
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P n'
_symmetry_Int_Tables_number 7
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,-y,1/2+z
_cell_length_a 12.992(1)
_cell_length_b 11.760(1)
_cell_length_c 17.579(5)
_cell_angle_alpha 90
_cell_angle_beta 109.36(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Au 1.30
Cl 0.99
N 0.68
Ni 1.30
P 1.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Au1 Au 0.99834(4) 0.97790(2) 0.99004(3)
Ni1 Ni 1.01646(6) 0.72470(7) 1.01807(4)
Cl1 Cl 0.1921(2) 0.0350(2) 0.1860(1)
P1 P 0.9589(1) 0.7635(1) 1.11957(9)
P2 P 1.1872(1) 0.7553(1) 1.0273(1)
P3 P 0.8731(1) 0.9957(1) 1.0546(1)
P4 P 1.1447(1) 0.9880(1) 0.9458(1)
N1 N 0.8503(6) 0.7311(5) 0.8533(4)
N2 N 1.0190(6) 0.4689(4) 1.0173(4)
C1 C 0.9149(5) 0.7403(5) 0.9174(4)
C2 C 0.770(1) 0.7098(9) 0.7771(6)
C3 C 1.0215(5) 0.5661(6) 1.0220(4)
C4 C 1.013(1) 0.3506(6) 1.0023(9)
C5 C 0.9292(5) 0.9100(5) 1.1465(4)
C6 C 1.2455(5) 0.8969(5) 1.0171(4)
C7 C 0.8268(5) 0.6970(5) 1.1120(4)
C8 C 0.7836(6) 0.7042(6) 1.1754(4)
C9 C 0.6823(6) 0.6580(7) 1.1660(5)
C10 C 0.6224(6) 0.6061(7) 1.0954(5)
C11 C 0.6630(5) 0.5971(7) 1.0334(4)
C12 C 0.7646(6) 0.6407(5) 1.0413(4)
C13 C 1.0455(5) 0.7115(6) 1.2186(4)
C14 C 1.0376(7) 0.5982(7) 1.2396(5)
C15 C 1.1078(8) 0.5536(7) 1.3112(5)
C16 C 1.1877(7) 0.6186(8) 1.3617(5)
C17 C 1.1972(8) 0.7291(9) 1.3418(5)
C18 C 1.1280(7) 0.7747(7) 1.2690(5)
C19 C 1.2922(5) 0.7046(6) 1.1202(4)
C20 C 1.3149(6) 0.5899(7) 1.1290(5)
C21 C 1.3905(8) 0.5482(7) 1.1995(6)
C22 C 1.4416(7) 0.6186(8) 1.2618(4)
C23 C 1.4172(9) 0.7314(8) 1.2540(5)
C24 C 1.3435(8) 0.7745(8) 1.1832(5)
C25 C 1.2276(5) 0.6780(5) 0.9506(4)
C26 C 1.1514(5) 0.6331(6) 0.8825(4)
C27 C 1.1797(6) 0.5792(7) 0.8224(4)
C28 C 1.2889(6) 0.5732(8) 0.8295(4)
C29 C 1.3670(5) 0.6149(7) 0.8955(4)
C30 C 1.3374(5) 0.6692(6) 0.9558(4)
C31 C 0.7375(5) 0.9470(5) 0.9989(4)
C32 C 0.7090(6) 0.9412(7) 0.9156(4)
C33 C 0.6015(7) 0.908(1) 0.8711(6)
C34 C 0.5276(7) 0.8853(9) 0.9076(7)
C35 C 0.5568(6) 0.8922(9) 0.9906(6)
C36 C 0.6613(5) 0.9242(7) 1.0369(5)
C37 C 0.8504(5) 1.1360(5) 1.0902(3)
C38 C 0.7564(6) 1.1950(6) 1.0545(4)
C39 C 0.7415(7) 1.3052(6) 1.0780(5)
C40 C 0.8229(7) 1.3543(6) 1.1376(5)
C41 C 0.9193(7) 1.2980(7) 1.1752(5)
C42 C 0.9343(6) 1.1883(6) 1.1507(4)
C43 C 1.1207(5) 0.9396(5) 0.8438(4)
C44 C 1.0149(6) 0.9408(7) 0.7915(5)
C45 C 0.9935(7) 0.9086(9) 0.7096(5)
C46 C 1.0782(7) 0.8742(8) 0.6847(4)
C47 C 1.1820(6) 0.8726(8) 0.7374(4)
C48 C 1.2029(5) 0.9048(7) 0.8164(4)
C49 C 1.2186(6) 1.1216(6) 0.9542(4)
C50 C 1.2548(7) 1.1762(7) 1.0287(4)
C51 C 1.3126(9) 1.2751(7) 1.0374(5)
C52 C 1.331(1) 1.3258(8) 0.9744(6)
C53 C 1.291(1) 1.2768(9) 0.9014(6)
C54 C 1.2366(9) 1.1745(8) 0.8903(5)
H1 H 0.79100 0.70400 0.73800
H2 H 0.72600 0.63900 0.78500
H3 H 0.70800 0.76800 0.76900
H4 H 0.95800 0.33500 0.95000
H5 H 1.06900 0.31200 1.01700
H6 H 0.96300 0.31400 1.03800
H7 H 0.87200 0.90500 1.17300
H8 H 0.98900 0.94500 1.18100
H9 H 1.26600 0.92900 1.06900
H10 H 1.30200 0.88300 1.00000
H11 H 0.81900 0.74100 1.22400
H12 H 0.65400 0.66300 1.21000
H13 H 0.54400 0.58600 1.09200
H14 H 0.62000 0.55600 0.98400
H15 H 0.79500 0.63200 0.99800
H16 H 0.97900 0.55200 1.19900
H17 H 1.10000 0.47300 1.32400
H18 H 1.23800 0.58600 1.41100
H19 H 1.25100 0.77100 1.37600
H20 H 1.13900 0.85000 1.25500
H21 H 1.28100 0.54000 1.08600
H22 H 1.40500 0.46700 1.20400
H23 H 1.49600 0.59400 1.31000
H24 H 1.44000 0.77200 1.30200
H25 H 1.33000 0.85700 1.17900
H26 H 1.07400 0.64400 0.87800
H27 H 1.12100 0.55800 0.77100
H28 H 1.31400 0.53400 0.79000
H29 H 1.44200 0.59600 0.90700
H30 H 1.38800 0.71100 0.99500
H31 H 0.76400 0.95400 0.89200
H32 H 0.57600 0.90700 0.81100
H33 H 0.45700 0.84900 0.88200
H34 H 0.49900 0.87000 1.01500
H35 H 0.67400 0.94200 1.09100
H36 H 0.69900 1.15900 1.01100
H37 H 0.67300 1.34400 1.05300
H38 H 0.80800 1.43400 1.15300
H39 H 0.97200 1.33000 1.21600
H40 H 1.00000 1.15100 1.17500
H41 H 0.95600 0.95100 0.81300
H42 H 0.92000 0.92000 0.67500
H43 H 1.05800 0.84500 0.63000
H44 H 1.24300 0.85400 0.71900
H45 H 1.27400 0.90400 0.85300
H46 H 1.24000 1.14500 1.07600
H47 H 1.34100 1.30800 1.09000
H48 H 1.36700 1.40000 0.98000
H49 H 1.30400 1.32000 0.85200
H50 H 1.20800 1.13400 0.84000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Au1 P3 2.281 1_555 1_555
Ni1 P1 2.199 1_555 1_555
P1 C5 1.861 1_555 1_555
P2 Ni1 2.200 1_555 1_555
P3 C5 1.837 1_555 1_555
P4 Au1 2.284 1_555 1_555
N1 C1 1.166 1_555 1_555
N2 C3 1.146 1_555 1_555
C1 Ni1 1.833 1_555 1_555
C2 N1 1.421 1_555 1_555
C3 Ni1 1.867 1_555 1_555
C4 N2 1.413 1_555 1_555
C5 H7 1.001 1_555 1_555
C6 P2 1.862 1_555 1_555
C7 P1 1.850 1_555 1_555
C8 C7 1.407 1_555 1_555
C9 C8 1.382 1_555 1_555
C10 C9 1.370 1_555 1_555
C11 C10 1.363 1_555 1_555
C12 C7 1.404 1_555 1_555
C13 P1 1.836 1_555 1_555
C14 C13 1.395 1_555 1_555
C15 C14 1.389 1_555 1_555
C16 C15 1.356 1_555 1_555
C17 C16 1.362 1_555 1_555
C18 C13 1.363 1_555 1_555
C19 P2 1.846 1_555 1_555
C20 C19 1.378 1_555 1_555
C21 C20 1.391 1_555 1_555
C22 C21 1.358 1_555 1_555
C23 C22 1.360 1_555 1_555
C24 C19 1.363 1_555 1_555
C25 P2 1.841 1_555 1_555
C26 C25 1.381 1_555 1_555
C27 C26 1.382 1_555 1_555
C28 C27 1.384 1_555 1_555
C29 C28 1.355 1_555 1_555
C30 C25 1.403 1_555 1_555
C31 P3 1.802 1_555 1_555
C32 C31 1.388 1_555 1_555
C33 C32 1.411 1_555 1_555
C34 C33 1.347 1_555 1_555
C35 C34 1.383 1_555 1_555
C36 C31 1.392 1_555 1_555
C37 P3 1.823 1_555 1_555
C38 C37 1.363 1_555 1_555
C39 C38 1.393 1_555 1_555
C40 C39 1.347 1_555 1_555
C41 C40 1.377 1_555 1_555
C42 C37 1.389 1_555 1_555
C43 P4 1.807 1_555 1_555
C44 C43 1.377 1_555 1_555
C45 C44 1.424 1_555 1_555
C46 C45 1.373 1_555 1_555
C47 C46 1.360 1_555 1_555
C48 C43 1.372 1_555 1_555
C49 P4 1.822 1_555 1_555
C50 C49 1.393 1_555 1_555
C51 C50 1.365 1_555 1_555
C52 C51 1.347 1_555 1_555
C53 C52 1.344 1_555 1_555
C54 C49 1.370 1_555 1_555
H1 C2 0.822 1_555 1_555
H2 C2 1.045 1_555 1_555
H3 C2 1.030 1_555 1_555
H4 C4 0.977 1_555 1_555
H5 C4 0.823 1_555 1_555
H6 C4 1.128 1_555 1_555
H8 C5 0.910 1_555 1_555
H9 C6 0.941 1_555 1_555
H10 C6 0.896 1_555 1_555
H11 C8 0.932 1_555 1_555
H12 C9 0.962 1_555 1_555
H13 C10 1.028 1_555 1_555
H14 C11 0.989 1_555 1_555
H15 C12 0.972 1_555 1_555
H16 C14 1.012 1_555 1_555
H17 C15 0.987 1_555 1_555
H18 C16 0.974 1_555 1_555
H19 C17 0.902 1_555 1_555
H20 C18 0.943 1_555 1_555
H21 C20 0.943 1_555 1_555
H22 C21 0.971 1_555 1_555
H23 C22 0.951 1_555 1_555
H24 C23 0.928 1_555 1_555
H25 C24 0.984 1_555 1_555
H26 C26 0.991 1_555 1_555
H27 C27 1.002 1_555 1_555
H28 C28 0.975 1_555 1_555
H29 C29 0.953 1_555 1_555
H30 C30 0.921 1_555 1_555
H31 C32 0.950 1_555 1_555
H32 C33 0.997 1_555 1_555
H33 C34 0.976 1_555 1_555
H34 C35 1.015 1_555 1_555
H35 C36 0.934 1_555 1_555
H36 C38 0.971 1_555 1_555
H37 C39 0.966 1_555 1_555
H38 C40 1.012 1_555 1_555
H39 C41 0.894 1_555 1_555
H40 C42 0.928 1_555 1_555
H41 C44 0.967 1_555 1_555
H42 C45 0.956 1_555 1_555
H43 C46 0.972 1_555 1_555
H44 C47 0.975 1_555 1_555
H45 C48 0.934 1_555 1_555
H46 C50 0.984 1_555 1_555
H47 C51 0.956 1_555 1_555
H48 C52 0.979 1_555 1_555
H49 C53 1.067 1_555 1_555
H50 C54 0.964 1_555 1_555
P4 C6 1.829 1_555 1_555
C11 C12 1.379 1_555 1_555
C17 C18 1.404 1_555 1_555
C23 C24 1.390 1_555 1_555
C29 C30 1.396 1_555 1_555
C35 C36 1.384 1_555 1_555
C41 C42 1.394 1_555 1_555
C47 C48 1.377 1_555 1_555
C53 C54 1.376 1_555 1_555
#END

data_CSD_CIF_JIYSIU
_audit_creation_date 2008-09-29
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD JIYSIU
_database_code_depnum_ccdc_archive 'CCDC 664329'
_chemical_formula_sum 'C17 H21 Cl1 O3 Ru1'
_chemical_formula_moiety
;
C17 H21 O3 Ru1 1+,Cl1 1-
;
_journal_coden_Cambridge 579
_journal_volume 27
_journal_year 2008
_journal_page_first 1823
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"R.M.Fairchild"
"K.T.Holman"
_chemical_name_systematic
;
(η⁶-Benzoic 
acid)-(η⁵-tetramethyl(hydroxymethyl)-cyclopentadienyl)-ruthenium chloride
;
_cell_volume   3271.834
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.664
_exptl_crystal_description 'plate'
_exptl_crystal_preparation 'diethyl ether/ethanol'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0314
_refine_ls_wR_factor_gt 0.0314
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 -x,y,1/2-z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 x,-y,-1/2+z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 30.227(2)
_cell_length_b 7.0623(6)
_cell_length_c 15.8241(13)
_cell_angle_alpha 90
_cell_angle_beta 104.403(1)
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
O 0.68
Ru 1.40
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ru1 Ru 0.130510(6) 0.40374(3) 0.110885(12)
C1 C 0.10630(9) 0.1278(3) 0.14235(18)
O1 O 0.03422(8) 0.5928(4) -0.08211(18)
C2 C 0.10079(9) 0.1401(4) 0.05002(18)
O2 O 0.10033(9) 0.6198(4) -0.12115(15)
C3 C 0.15386(9) 0.1462(4) 0.18381(16)
C4 C 0.06846(11) 0.1001(4) 0.1880(2)
H1 H 0.06380 -0.03550 0.19570
H2 H 0.04020 0.15610 0.15280
H3 H 0.07680 0.16200 0.24530
C5 C 0.07653(9) 0.6205(3) 0.09470(18)
H4 H 0.04420 0.60830 0.07860
C6 C 0.07883(10) 0.6190(4) -0.0669(2)
C7 C 0.14507(9) 0.1664(4) 0.03409(16)
C8 C 0.10032(10) 0.6158(4) 0.18377(19)
H5 H 0.08420 0.59990 0.22770
C9 C 0.10084(9) 0.6435(4) 0.02906(18)
C10 C 0.14876(10) 0.6351(4) 0.20696(19)
H6 H 0.16510 0.62780 0.26650
O3 O 0.25315(8) 0.0270(4) 0.15536(16)
C11 C 0.05646(11) 0.1225(4) -0.0176(2)
H7 H 0.05050 -0.01120 -0.03300
H8 H 0.05820 0.19420 -0.06970
H9 H 0.03170 0.17280 0.00570
C12 C 0.14892(9) 0.6689(4) 0.05374(19)
H10 H 0.16520 0.68870 0.01030
C13 C 0.17794(8) 0.1717(4) 0.11711(16)
C14 C 0.22870(9) 0.1976(4) 0.1334(2)
H11 H 0.23570 0.25110 0.08040
H12 H 0.23910 0.28970 0.18140
C15 C 0.17520(11) 0.1361(4) 0.27940(17)
H13 H 0.15250 0.16910 0.31160
H14 H 0.20080 0.22520 0.29460
H15 H 0.18640 0.00720 0.29490
C16 C 0.17239(9) 0.6648(4) 0.14210(19)
H16 H 0.20460 0.68230 0.15820
C17 C 0.15572(14) 0.1772(6) -0.0530(2)
H17 H 0.16830 0.05600 -0.06600
H18 H 0.17810 0.27800 -0.05230
H19 H 0.12770 0.20490 -0.09790
Cl1 Cl 0.00000 0.3906(2) -0.25000
Cl2 Cl 0.25000 -0.25000 0.00000
H20 H 0.2518(19) -0.038(8) 0.105(4)
H21 H 0.0272(16) 0.569(6) -0.122(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 C1 2.182 1_555 1_555
C1 C2 1.431 1_555 1_555
O1 C6 1.322 1_555 1_555
C2 Ru1 2.184 1_555 1_555
O2 C6 1.199 1_555 1_555
C3 Ru1 2.175 1_555 1_555
C4 C1 1.510 1_555 1_555
H1 C4 0.980 1_555 1_555
H2 C4 0.980 1_555 1_555
H3 C4 0.981 1_555 1_555
C5 Ru1 2.205 1_555 1_555
H4 C5 0.951 1_555 1_555
C6 C9 1.509 1_555 1_555
C7 Ru1 2.179 1_555 1_555
C8 Ru1 2.220 1_555 1_555
H5 C8 0.950 1_555 1_555
C9 Ru1 2.184 1_555 1_555
C10 Ru1 2.206 1_555 1_555
H6 C10 0.950 1_555 1_555
O3 C14 1.411 1_555 1_555
C11 C2 1.498 1_555 1_555
H7 C11 0.981 1_555 1_555
H8 C11 0.980 1_555 1_555
H9 C11 0.980 1_555 1_555
C12 Ru1 2.210 1_555 1_555
H10 C12 0.950 1_555 1_555
C13 Ru1 2.163 1_555 1_555
C14 C13 1.502 1_555 1_555
H11 C14 0.990 1_555 1_555
H12 C14 0.990 1_555 1_555
C15 C3 1.491 1_555 1_555
H13 C15 0.979 1_555 1_555
H14 C15 0.980 1_555 1_555
H15 C15 0.981 1_555 1_555
C16 Ru1 2.221 1_555 1_555
H16 C16 0.951 1_555 1_555
C17 C7 1.493 1_555 1_555
H17 C17 0.979 1_555 1_555
H18 C17 0.980 1_555 1_555
H19 C17 0.980 1_555 1_555
H20 O3 0.912 1_555 1_555
H21 O1 0.636 1_555 1_555
C1 C3 1.430 1_555 1_555
C2 C7 1.434 1_555 1_555
C3 C13 1.435 1_555 1_555
C5 C8 1.414 1_555 1_555
C5 C9 1.423 1_555 1_555
C7 C13 1.437 1_555 1_555
C8 C10 1.425 1_555 1_555
C9 C12 1.419 1_555 1_555
C10 C16 1.404 1_555 1_555
C12 C16 1.402 1_555 1_555
#END

data_CSD_CIF_JIYSOA
_audit_creation_date 2008-09-29
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD JIYSOA
_database_code_depnum_ccdc_archive 'CCDC 664330'
_chemical_formula_sum 'C17 H20 Cl1 N1 O1 Ru1'
_chemical_formula_moiety
;
C17 H20 N1 O1 Ru1 1+,Cl1 1-
;
_journal_coden_Cambridge 579
_journal_volume 27
_journal_year 2008
_journal_page_first 1823
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"R.M.Fairchild"
"K.T.Holman"
_chemical_name_systematic
;
(η⁶-Benzonitrile)-(η⁵-tetramethyl(hydroxymethyl)-cyclopentadienyl)-ruthe
nium chloride
;
_cell_volume   1636.659
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.586
_exptl_crystal_description 'rectangle'
_exptl_crystal_preparation 'diethyl ether/ethanol'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0275
_refine_ls_wR_factor_gt 0.0275
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C c'
_symmetry_Int_Tables_number 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,1/2+z
3 1/2+x,1/2+y,z
4 1/2+x,1/2-y,1/2+z
_cell_length_a 17.5733(16)
_cell_length_b 8.3436(8)
_cell_length_c 13.9530(13)
_cell_angle_alpha 90
_cell_angle_beta 126.871(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
Ru 1.40
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ru1 Ru 1.000210(15) 0.95062(2) 1.000260(16)
Cl1 Cl 1.31133(7) 0.92608(12) 0.91361(10)
O1 O 1.2250(2) 1.1675(4) 0.9866(3)
N1 N 1.1151(6) 0.5118(9) 1.2024(8)
C1 C 1.0326(3) 0.7905(6) 1.1460(4)
C2 C 1.0840(4) 0.9311(8) 1.1959(4)
H1 H 1.15110 0.92760 1.25420
C3 C 1.0357(8) 1.0797(9) 1.1593(7)
H2 H 1.07010 1.17690 1.19300
C4 C 0.9376(8) 1.0826(9) 1.0736(7)
H3 H 0.90470 1.18210 1.04850
C5 C 0.8877(4) 0.9411(8) 1.0249(5)
H4 H 0.82050 0.94460 0.96700
C6 C 0.9341(3) 0.7933(6) 1.0591(4)
H5 H 0.89940 0.69670 1.02410
C7 C 1.0800(4) 0.6378(8) 1.1775(5)
C8 C 1.0099(3) 1.1187(4) 0.8889(4)
C9 C 0.9306(3) 1.0157(6) 0.8140(4)
C10 C 0.9635(3) 0.8544(5) 0.8319(3)
C11 C 1.0666(2) 0.8578(4) 0.9187(3)
C12 C 1.0936(3) 1.0210(6) 0.9553(4)
C13 C 1.0065(3) 1.2976(4) 0.8935(4)
H6 H 1.05930 1.33520 0.97340
H7 H 0.94600 1.33030 0.87680
H8 H 1.01190 1.34440 0.83340
C14 C 0.8283(3) 1.0677(5) 0.7296(4)
H9 H 0.81410 1.09870 0.65270
H10 H 0.81750 1.15940 0.76400
H11 H 0.78680 0.97890 0.71720
C15 C 0.9053(3) 0.7065(4) 0.7699(3)
H12 H 0.84440 0.71540 0.75770
H13 H 0.93990 0.61230 0.81930
H14 H 0.89360 0.69540 0.69210
C16 C 1.1317(3) 0.7171(4) 0.9594(3)
H15 H 1.14980 0.70250 0.90580
H16 H 1.09910 0.62060 0.95780
H17 H 1.18880 0.73570 1.04120
C17 C 1.1921(3) 1.0856(5) 1.0438(4)
H18 H 1.19240 1.15980 1.09940
H19 H 1.23590 0.99600 1.09160
H20 H 1.243(5) 1.087(8) 0.971(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 C1 2.203 1_555 1_555
O1 C17 1.411 1_555 1_555
N1 C7 1.162 1_555 1_555
C1 C2 1.386 1_555 1_555
C2 Ru1 2.196 1_555 1_555
H1 C2 0.950 1_555 1_555
C3 Ru1 2.194 1_555 1_555
H2 C3 0.950 1_555 1_555
C4 Ru1 2.196 1_555 1_555
H3 C4 0.950 1_555 1_555
C5 Ru1 2.202 1_555 1_555
H4 C5 0.950 1_555 1_555
C6 Ru1 2.212 1_555 1_555
H5 C6 0.950 1_555 1_555
C7 C1 1.439 1_555 1_555
C8 Ru1 2.174 1_555 1_555
C9 Ru1 2.175 1_555 1_555
C10 Ru1 2.182 1_555 1_555
C11 Ru1 2.202 1_555 1_555
C12 Ru1 2.160 1_555 1_555
C13 C8 1.497 1_555 1_555
H6 C13 0.980 1_555 1_555
H7 C13 0.981 1_555 1_555
H8 C13 0.980 1_555 1_555
C14 C9 1.505 1_555 1_555
H9 C14 0.979 1_555 1_555
H10 C14 0.980 1_555 1_555
H11 C14 0.979 1_555 1_555
C15 C10 1.502 1_555 1_555
H12 C15 0.980 1_555 1_555
H13 C15 0.980 1_555 1_555
H14 C15 0.981 1_555 1_555
C16 C11 1.493 1_555 1_555
H15 C16 0.980 1_555 1_555
H16 C16 0.981 1_555 1_555
H17 C16 0.979 1_555 1_555
C17 C12 1.499 1_555 1_555
H18 C17 0.990 1_555 1_555
H19 C17 0.990 1_555 1_555
H20 O1 0.825 1_555 1_555
C1 C6 1.396 1_555 1_555
C2 C3 1.414 1_555 1_555
C3 C4 1.389 1_555 1_555
C4 C5 1.382 1_555 1_555
C5 C6 1.395 1_555 1_555
C8 C9 1.423 1_555 1_555
C8 C12 1.432 1_555 1_555
C9 C10 1.426 1_555 1_555
C10 C11 1.455 1_555 1_555
C11 C12 1.432 1_555 1_555
#END

data_CSD_CIF_JOSMUZ
_audit_creation_date 1993-01-14
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD JOSMUZ
_chemical_formula_sum 'C40 H45 B1 Cl1 F4 N5'
_chemical_formula_moiety
;
C40 H45 N5 2+,Cl1 1-,B1 F4 1-
;
_journal_coden_Cambridge 179
_journal_volume 31
_journal_year 1992
_journal_page_first 452
_journal_name_full 'Angew.Chem.,Int.Ed. '
loop_
_publ_author_name
"J.L.Sessler"
"T.D.Mody"
"D.A.Ford"
"V.Lynch"
_chemical_name_systematic
;
4,5,9,31-Tetraethyl-10,30-dimethyl-13,27-diazonia-32,33,34-triazaheptacyclo 
(27.2.1.1^3,6^.1^8,11^.1^18,22^.0^14,19^.0^21,26^) 
pentatriaconta-3,5,8,10,12,14,16,18,20,22(35),23,25,27,29,31-pentadecaene 
chloride tetrafluoroborate
;
_chemical_name_common
;
Anthraphyrinium chloride tetrafluoroborate
;
_cell_volume   1811.993
_exptl_crystal_colour 'red'
_exptl_crystal_density_diffrn 1.32
_diffrn_ambient_temperature 198
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0465
_refine_ls_wR_factor_gt 0.0465
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 10.695(3)
_cell_length_b 12.048(3)
_cell_length_c 14.774(4)
_cell_angle_alpha 81.35(2)
_cell_angle_beta 74.36(2)
_cell_angle_gamma 88.75(2)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
Cl 0.99
F 0.64
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.19359(7) 0.23481(6) 0.10957(6)
C1 C 0.3971(3) -0.0342(2) 0.2124(2)
C2 C 0.2789(3) -0.0778(3) 0.2887(3)
C3 C 0.1978(3) 0.0092(2) 0.3395(2)
C4 C 0.2139(3) 0.0637(2) 0.4106(2)
C5 C 0.1032(3) 0.1318(2) 0.4369(2)
C6 C 0.0234(3) 0.1156(2) 0.3805(2)
C7 C -0.1093(3) 0.1583(3) 0.3828(3)
C8 C -0.1167(3) 0.2787(2) 0.3397(2)
C9 C -0.2137(3) 0.3569(2) 0.3674(2)
C10 C -0.1799(3) 0.4546(2) 0.3031(2)
C11 C -0.0622(3) 0.4357(2) 0.2356(2)
C12 C 0.0003(3) 0.5113(3) 0.1567(2)
N1 N 0.1027(2) 0.4942(2) 0.0868(2)
C13 C 0.1574(3) 0.5759(2) 0.0055(2)
C14 C 0.0908(3) 0.6695(2) -0.0156(2)
C15 C 0.1461(3) 0.7515(3) -0.0958(2)
C16 C 0.2654(3) 0.7371(3) -0.1529(2)
C17 C 0.3370(3) 0.6395(2) -0.1347(2)
C18 C 0.2842(3) 0.5552(2) -0.0549(2)
C19 C 0.3561(3) 0.4600(2) -0.0393(2)
C20 C 0.4764(3) 0.4410(2) -0.1002(2)
C21 C 0.5321(3) 0.5270(3) -0.1788(2)
C22 C 0.6571(3) 0.5126(3) -0.2398(2)
C23 C 0.7231(3) 0.4175(3) -0.2261(2)
C24 C 0.6697(3) 0.3312(3) -0.1505(2)
C25 C 0.5508(3) 0.3417(2) -0.0888(2)
N2 N 0.4969(2) 0.2546(2) -0.0118(2)
C26 C 0.5633(3) 0.1676(3) 0.0164(2)
C27 C 0.5212(3) 0.0791(2) 0.0881(2)
C28 C 0.5995(3) -0.0109(2) 0.1134(2)
C29 C 0.5217(3) -0.0809(2) 0.1902(2)
N3 N 0.3982(2) 0.0606(2) 0.1508(2)
N4 N 0.0817(2) 0.0411(2) 0.3214(2)
N5 N -0.0277(2) 0.3264(2) 0.2616(2)
C30 C 0.4608(3) 0.6233(3) -0.1928(2)
C31 C 0.3265(4) 0.0511(3) 0.4528(3)
C32 C 0.4426(4) 0.1271(4) 0.3985(3)
C33 C 0.0714(4) 0.2024(3) 0.5151(3)
C34 C 0.1198(6) 0.3230(4) 0.4856(3)
C35 C -0.3307(3) 0.3386(3) 0.4526(3)
C36 C -0.3101(6) 0.3856(5) 0.5376(3)
C37 C -0.2559(4) 0.5604(3) 0.3009(3)
C38 C 0.7396(3) -0.0272(3) 0.0658(3)
C39 C 0.5642(3) -0.1851(3) 0.2441(3)
C40 C 0.6096(4) -0.1589(3) 0.3283(3)
F1 F -0.0908(2) -0.2238(2) 0.15500(14)
F2 F 0.0199(2) -0.2497(2) 0.26597(14)
F3 F 0.1090(2) -0.1425(2) 0.1268(2)
F4 F -0.0648(2) -0.0792(2) 0.2302(2)
B1 B -0.0066(3) -0.1733(3) 0.1944(3)
H1 H 0.309(3) -0.130(3) 0.336(2)
H2 H 0.224(3) -0.123(3) 0.255(3)
H3 H -0.146(3) 0.118(3) 0.345(2)
H4 H -0.161(3) 0.146(3) 0.445(2)
H5 H -0.035(3) 0.585(2) 0.156(2)
H6 H 0.132(3) 0.428(3) 0.086(2)
H7 H 0.006(3) 0.682(2) 0.023(2)
H8 H 0.099(3) 0.816(3) -0.107(2)
H9 H 0.304(3) 0.798(3) -0.204(2)
H10 H 0.319(3) 0.402(3) 0.011(2)
H11 H 0.694(3) 0.570(3) -0.286(2)
H12 H 0.805(3) 0.403(3) -0.265(2)
H13 H 0.712(3) 0.270(3) -0.146(2)
H14 H 0.408(3) 0.255(3) 0.021(2)
H15 H 0.657(3) 0.168(2) -0.019(2)
H16 H 0.330(3) 0.103(2) 0.148(2)
H17 H 0.049(3) 0.010(3) 0.283(2)
H18 H 0.045(3) 0.289(3) 0.230(2)
H19 H 0.499(3) 0.675(3) -0.245(3)
H20 H 0.359(3) -0.021(3) 0.455(2)
H21 H 0.301(3) 0.063(3) 0.519(3)
H22 H 0.520(4) 0.110(3) 0.424(3)
H23 H 0.471(4) 0.116(3) 0.325(3)
H24 H 0.418(3) 0.204(3) 0.399(2)
H25 H 0.100(3) 0.171(3) 0.567(3)
H26 H -0.024(4) 0.211(3) 0.537(2)
H27 H 0.090(3) 0.372(3) 0.535(3)
H28 H 0.082(4) 0.368(4) 0.434(3)
H29 H 0.220(4) 0.331(3) 0.459(3)
H30 H -0.409(4) 0.373(3) 0.437(3)
H31 H -0.351(3) 0.262(3) 0.463(3)
H32 H -0.378(4) 0.378(4) 0.582(3)
H33 H -0.290(5) 0.461(4) 0.516(4)
H34 H -0.226(5) 0.341(4) 0.557(4)
H35 H -0.333(4) 0.555(3) 0.356(3)
H36 H -0.317(6) 0.559(5) 0.259(4)
H37 H -0.217(4) 0.622(4) 0.309(3)
H38 H 0.787(4) -0.033(3) 0.109(3)
H39 H 0.755(4) -0.104(4) 0.048(3)
H40 H 0.784(4) 0.027(3) 0.013(3)
H41 H 0.494(3) -0.239(3) 0.269(2)
H42 H 0.645(3) -0.220(3) 0.195(2)
H43 H 0.547(4) -0.122(3) 0.373(3)
H44 H 0.685(4) -0.107(3) 0.307(3)
H45 H 0.634(3) -0.228(3) 0.363(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 C2 1.492 1_555 1_555
C2 C3 1.503 1_555 1_555
C3 C4 1.369 1_555 1_555
C4 C5 1.425 1_555 1_555
C5 C6 1.379 1_555 1_555
C6 C7 1.492 1_555 1_555
C7 C8 1.503 1_555 1_555
C8 C9 1.406 1_555 1_555
C9 C10 1.384 1_555 1_555
C10 C11 1.418 1_555 1_555
C11 C12 1.386 1_555 1_555
C12 N1 1.324 1_555 1_555
N1 C13 1.430 1_555 1_555
C13 C14 1.362 1_555 1_555
C14 C15 1.423 1_555 1_555
C15 C16 1.350 1_555 1_555
C16 C17 1.421 1_555 1_555
C17 C18 1.430 1_555 1_555
C18 C13 1.448 1_555 1_555
C19 C18 1.392 1_555 1_555
C20 C19 1.394 1_555 1_555
C21 C20 1.438 1_555 1_555
C22 C21 1.420 1_555 1_555
C23 C22 1.351 1_555 1_555
C24 C23 1.410 1_555 1_555
C25 C20 1.436 1_555 1_555
N2 C25 1.429 1_555 1_555
C26 N2 1.331 1_555 1_555
C27 C26 1.373 1_555 1_555
C28 C27 1.423 1_555 1_555
C29 C1 1.410 1_555 1_555
N3 C1 1.347 1_555 1_555
N4 C3 1.374 1_555 1_555
N5 C8 1.342 1_555 1_555
C30 C17 1.398 1_555 1_555
C31 C4 1.493 1_555 1_555
C32 C31 1.522 1_555 1_555
C33 C5 1.498 1_555 1_555
C34 C33 1.513 1_555 1_555
C35 C9 1.509 1_555 1_555
C36 C35 1.521 1_555 1_555
C37 C10 1.498 1_555 1_555
C38 C28 1.496 1_555 1_555
C39 C29 1.512 1_555 1_555
C40 C39 1.528 1_555 1_555
F1 B1 1.390 1_555 1_555
F2 B1 1.380 1_555 1_555
F3 B1 1.381 1_555 1_555
F4 B1 1.387 1_555 1_555
H1 C2 0.984 1_555 1_555
H2 C2 1.069 1_555 1_555
H3 C7 0.954 1_555 1_555
H4 C7 0.928 1_555 1_555
H5 C12 0.957 1_555 1_555
H6 N1 0.851 1_555 1_555
H7 C14 0.955 1_555 1_555
H8 C15 0.935 1_555 1_555
H9 C16 0.978 1_555 1_555
H10 C19 0.946 1_555 1_555
H11 C22 0.908 1_555 1_555
H12 C23 0.938 1_555 1_555
H13 C24 0.860 1_555 1_555
H14 N2 0.944 1_555 1_555
H15 C26 0.997 1_555 1_555
H16 N3 0.888 1_555 1_555
H17 N4 0.872 1_555 1_555
H18 N5 0.937 1_555 1_555
H19 C30 0.920 1_555 1_555
H20 C31 0.928 1_555 1_555
H21 C31 0.974 1_555 1_555
H22 C32 1.003 1_555 1_555
H23 C32 1.074 1_555 1_555
H24 C32 0.958 1_555 1_555
H25 C33 0.927 1_555 1_555
H26 C33 0.992 1_555 1_555
H27 C34 0.989 1_555 1_555
H28 C34 1.035 1_555 1_555
H29 C34 1.038 1_555 1_555
H30 C35 0.993 1_555 1_555
H31 C35 0.933 1_555 1_555
H32 C36 0.833 1_555 1_555
H33 C36 0.926 1_555 1_555
H34 C36 1.119 1_555 1_555
H35 C37 0.986 1_555 1_555
H36 C37 1.016 1_555 1_555
H37 C37 0.897 1_555 1_555
H38 C38 0.910 1_555 1_555
H39 C38 0.998 1_555 1_555
H40 C38 0.960 1_555 1_555
H41 C39 0.960 1_555 1_555
H42 C39 1.090 1_555 1_555
H43 C40 0.959 1_555 1_555
H44 C40 0.983 1_555 1_555
H45 C40 0.979 1_555 1_555
C6 N4 1.369 1_555 1_555
C11 N5 1.386 1_555 1_555
C21 C30 1.395 1_555 1_555
C24 C25 1.366 1_555 1_555
C27 N3 1.390 1_555 1_555
C28 C29 1.387 1_555 1_555
#END

data_CSD_CIF_JUJLOR
_audit_creation_date 2015-08-12
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD JUJLOR
_database_code_depnum_ccdc_archive 'CCDC 1036686'
_chemical_formula_sum 'C37 H32 Cl1 N1 P2 Pt1'
_chemical_formula_moiety
;
C37 H32 N1 P2 Pt1 1+,Cl1 1-
;
_journal_coden_Cambridge 222
_journal_volume 44
_journal_year 2015
_journal_page_first 15829
_journal_name_full 'Dalton Trans. '
loop_
_publ_author_name
"R.B.Aghakhanpour"
"S.Masoud Nabavizadeh"
"M.Rashidi"
"M.Kubicki"
_chemical_name_systematic
;
(ethane-1,2-diylbis(diphenylphosphine))-(2-(pyridin-2-yl)phenyl)-platinum(ii) 
chloride
;
_cell_volume   6414.441
_exptl_crystal_colour 'green'
_exptl_crystal_density_diffrn 1.622
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 295
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0416
_refine_ls_wR_factor_gt 0.0416
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c n'
_symmetry_Int_Tables_number 60
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,y,1/2-z
5 -x,-y,-z
6 -1/2+x,-1/2+y,-1/2-z
7 -1/2-x,-1/2+y,z
8 x,-y,-1/2+z
_cell_length_a 18.4708(5)
_cell_length_b 20.6154(5)
_cell_length_c 16.8454(4)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
P 1.05
Pt 1.36
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pt1 Pt 0.70888(2) 0.04767(2) 0.54930(2)
N1 N 0.6273(3) 0.0222(3) 0.4704(3)
C1 C 0.6092(4) 0.0548(3) 0.4025(4)
H1 H 0.63320 0.09330 0.39080
C2 C 0.5573(4) 0.0333(4) 0.3511(4)
H2 H 0.54610 0.05700 0.30580
C3 C 0.5216(4) -0.0240(4) 0.3671(5)
H3 H 0.48650 -0.03960 0.33250
C4 C 0.5390(4) -0.0573(4) 0.4344(5)
H4 H 0.51520 -0.09590 0.44600
C5 C 0.5920(3) -0.0341(4) 0.4863(4)
C6 C 0.6179(3) -0.0674(4) 0.5577(4)
C7 C 0.5865(4) -0.1254(4) 0.5857(5)
H5 H 0.54810 -0.14380 0.55810
C8 C 0.6117(4) -0.1549(4) 0.6529(5)
H6 H 0.59150 -0.19370 0.67020
C9 C 0.6673(4) -0.1266(4) 0.6945(4)
H7 H 0.68470 -0.14590 0.74060
C10 C 0.6974(4) -0.0689(4) 0.6674(4)
H8 H 0.73430 -0.04990 0.69690
C11 C 0.6749(3) -0.0385(3) 0.5989(3)
P1 P 0.73071(9) 0.15136(8) 0.50443(9)
C12 C 0.7829(3) 0.1618(4) 0.4143(4)
C13 C 0.8094(4) 0.2218(4) 0.3915(4)
H9 H 0.79810 0.25850 0.42110
C14 C 0.8532(5) 0.2271(5) 0.3237(5)
H10 H 0.87080 0.26740 0.30810
C15 C 0.8698(4) 0.1733(6) 0.2814(5)
H11 H 0.89910 0.17690 0.23670
C16 C 0.8440(4) 0.1137(5) 0.3033(4)
H12 H 0.85560 0.07710 0.27350
C17 C 0.8012(3) 0.1078(4) 0.3692(4)
H13 H 0.78410 0.06720 0.38400
C18 C 0.6485(3) 0.1992(3) 0.4974(3)
C19 C 0.6251(4) 0.2308(4) 0.4292(4)
H14 H 0.65450 0.23200 0.38440
C20 C 0.5566(5) 0.2610(4) 0.4280(6)
H15 H 0.54040 0.28190 0.38240
C21 C 0.5145(5) 0.2593(4) 0.4941(6)
H16 H 0.46890 0.27850 0.49290
C22 C 0.5369(4) 0.2308(4) 0.5606(5)
H17 H 0.50780 0.23190 0.60560
C23 C 0.6031(4) 0.1996(4) 0.5632(4)
H18 H 0.61750 0.17870 0.60950
C24 C 0.7870(3) 0.1908(3) 0.5799(4)
H19 H 0.80790 0.23040 0.55910
H20 H 0.75830 0.20140 0.62630
C25 C 0.8461(3) 0.1432(3) 0.6015(4)
H21 H 0.87400 0.15970 0.64580
H22 H 0.87850 0.13720 0.55680
P2 P 0.80459(8) 0.06559(9) 0.62826(9)
C26 C 0.7833(3) 0.0756(3) 0.7325(3)
C27 C 0.8369(4) 0.0778(4) 0.7899(4)
H23 H 0.88490 0.07090 0.77550
C28 C 0.8198(4) 0.0903(4) 0.8680(4)
H24 H 0.85620 0.09190 0.90610
C29 C 0.7494(5) 0.1002(4) 0.8896(4)
H25 H 0.73790 0.10770 0.94260
C30 C 0.6955(4) 0.0994(4) 0.8337(4)
H26 H 0.64770 0.10750 0.84810
C31 C 0.7130(3) 0.0863(3) 0.7557(4)
H27 H 0.67630 0.08460 0.71790
C32 C 0.8771(3) 0.0078(3) 0.6169(3)
C33 C 0.8634(4) -0.0522(3) 0.5845(4)
H28 H 0.81620 -0.06230 0.56950
C34 C 0.9167(4) -0.0978(4) 0.5732(4)
H29 H 0.90570 -0.13850 0.55280
C35 C 0.9875(4) -0.0816(5) 0.5932(5)
H30 H 1.02470 -0.11120 0.58460
C36 C 1.0023(4) -0.0234(5) 0.6247(5)
H31 H 1.04960 -0.01330 0.63880
C37 C 0.9478(4) 0.0221(4) 0.6365(5)
H32 H 0.95910 0.06240 0.65790
Cl1 Cl 1.00000 0.16861(15) 0.75000
Cl2 Cl 1.00000 0.33974(16) 0.25000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt1 N1 2.077 1_555 1_555
N1 C1 1.368 1_555 1_555
C1 H1 0.930 1_555 1_555
C2 C1 1.366 1_555 1_555
H2 C2 0.929 1_555 1_555
C3 C2 1.379 1_555 1_555
H3 C3 0.929 1_555 1_555
C4 C3 1.364 1_555 1_555
H4 C4 0.930 1_555 1_555
C5 N1 1.358 1_555 1_555
C6 C5 1.465 1_555 1_555
C7 C6 1.410 1_555 1_555
H5 C7 0.929 1_555 1_555
C8 C7 1.367 1_555 1_555
H6 C8 0.929 1_555 1_555
C9 C8 1.373 1_555 1_555
H7 C9 0.930 1_555 1_555
C10 C9 1.390 1_555 1_555
H8 C10 0.930 1_555 1_555
C11 Pt1 2.061 1_555 1_555
P1 Pt1 2.303 1_555 1_555
C12 P1 1.811 1_555 1_555
C13 C12 1.385 1_555 1_555
H9 C13 0.930 1_555 1_555
C14 C13 1.404 1_555 1_555
H10 C14 0.930 1_555 1_555
C15 C14 1.353 1_555 1_555
H11 C15 0.930 1_555 1_555
C16 C15 1.369 1_555 1_555
H12 C16 0.931 1_555 1_555
C17 C12 1.390 1_555 1_555
H13 C17 0.929 1_555 1_555
C18 P1 1.815 1_555 1_555
C19 C18 1.390 1_555 1_555
H14 C19 0.930 1_555 1_555
C20 C19 1.410 1_555 1_555
H15 C20 0.930 1_555 1_555
C21 C20 1.359 1_555 1_555
H16 C21 0.931 1_555 1_555
C22 C21 1.331 1_555 1_555
H17 C22 0.930 1_555 1_555
C23 C18 1.390 1_555 1_555
H18 C23 0.930 1_555 1_555
C24 P1 1.833 1_555 1_555
H19 C24 0.969 1_555 1_555
H20 C24 0.969 1_555 1_555
C25 C24 1.512 1_555 1_555
H21 C25 0.969 1_555 1_555
H22 C25 0.970 1_555 1_555
P2 Pt1 2.243 1_555 1_555
C26 P2 1.811 1_555 1_555
C27 C26 1.385 1_555 1_555
H23 C27 0.930 1_555 1_555
C28 C27 1.377 1_555 1_555
H24 C28 0.930 1_555 1_555
C29 C28 1.366 1_555 1_555
H25 C29 0.931 1_555 1_555
C30 C29 1.370 1_555 1_555
H26 C30 0.931 1_555 1_555
C31 C26 1.374 1_555 1_555
H27 C31 0.931 1_555 1_555
C32 P2 1.803 1_555 1_555
C33 C32 1.375 1_555 1_555
H28 C33 0.931 1_555 1_555
C34 C33 1.374 1_555 1_555
H29 C34 0.929 1_555 1_555
C35 C34 1.391 1_555 1_555
H30 C35 0.930 1_555 1_555
C36 C35 1.340 1_555 1_555
H31 C36 0.929 1_555 1_555
C37 C32 1.379 1_555 1_555
H32 C37 0.929 1_555 1_555
C4 C5 1.397 1_555 1_555
C6 C11 1.395 1_555 1_555
C10 C11 1.377 1_555 1_555
C16 C17 1.368 1_555 1_555
C22 C23 1.382 1_555 1_555
C25 P2 1.831 1_555 1_555
C30 C31 1.380 1_555 1_555
C36 C37 1.390 1_555 1_555
#END

data_CSD_CIF_JUJLUX
_audit_creation_date 2015-08-12
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD JUJLUX
_database_code_depnum_ccdc_archive 'CCDC 1036687'
_chemical_formula_sum 'C38 H34 Cl1 N1 P2 Pt1'
_chemical_formula_moiety
;
C38 H34 N1 P2 Pt1 1+,Cl1 1-
;
_journal_coden_Cambridge 222
_journal_volume 44
_journal_year 2015
_journal_page_first 15829
_journal_name_full 'Dalton Trans. '
loop_
_publ_author_name
"R.B.Aghakhanpour"
"S.Masoud Nabavizadeh"
"M.Rashidi"
"M.Kubicki"
_chemical_name_systematic
;
(propane-1,3-diylbis(diphenylphosphine))-(2-(pyridin-2-yl)phenyl)-platinum(ii)
 chloride
;
_cell_volume   6570.203
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.612
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 295
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0322
_refine_ls_wR_factor_gt 0.0322
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c n'
_symmetry_Int_Tables_number 60
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,y,1/2-z
5 -x,-y,-z
6 -1/2+x,-1/2+y,-1/2-z
7 -1/2-x,-1/2+y,z
8 x,-y,-1/2+z
_cell_length_a 19.4057(4)
_cell_length_b 20.2771(3)
_cell_length_c 16.6972(2)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
P 1.05
Pt 1.36
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pt1 Pt 0.21316(2) 0.04639(2) 0.56494(2)
N1 N 0.13235(15) 0.02001(15) 0.48768(19)
C1 C 0.1184(2) 0.0481(2) 0.4164(3)
H1 H 0.14290 0.08560 0.40170
C2 C 0.0697(2) 0.0239(2) 0.3643(3)
H2 H 0.06120 0.04470 0.31570
C3 C 0.0337(2) -0.0322(2) 0.3859(3)
H3 H 0.00040 -0.04970 0.35200
C4 C 0.0478(2) -0.0615(2) 0.4577(3)
H4 H 0.02370 -0.09920 0.47270
C5 C 0.09764(18) -0.03577(18) 0.5088(3)
C6 C 0.1202(2) -0.06586(19) 0.5837(3)
C7 C 0.0846(2) -0.1183(2) 0.6184(3)
H5 H 0.04430 -0.13360 0.59480
C8 C 0.1087(3) -0.1475(2) 0.6876(3)
H6 H 0.08520 -0.18280 0.71040
C9 C 0.1682(3) -0.1234(2) 0.7223(3)
H7 H 0.18530 -0.14310 0.76850
C10 C 0.2028(2) -0.0703(2) 0.6893(3)
H8 H 0.24230 -0.05460 0.71430
C11 C 0.1797(2) -0.03954(17) 0.6191(3)
P1 P 0.22599(5) 0.15396(5) 0.51957(6)
C12 C 0.1439(2) 0.19308(19) 0.4968(3)
C13 C 0.1317(3) 0.2263(2) 0.4255(3)
H9 H 0.16540 0.22850 0.38600
C14 C 0.0676(4) 0.2565(3) 0.4144(5)
H10 H 0.05840 0.27890 0.36700
C15 C 0.0184(3) 0.2533(3) 0.4726(7)
H11 H -0.02420 0.27320 0.46420
C16 C 0.0305(3) 0.2213(3) 0.5429(5)
H12 H -0.00300 0.22060 0.58270
C17 C 0.0932(2) 0.1898(2) 0.5549(4)
H13 H 0.10110 0.16650 0.60200
C18 C 0.2830(2) 0.1686(3) 0.4347(3)
C19 C 0.3026(2) 0.1158(2) 0.3876(3)
H14 H 0.28670 0.07370 0.39970
C20 C 0.3455(3) 0.1250(3) 0.3227(3)
H15 H 0.35730 0.08930 0.29050
C21 C 0.3707(3) 0.1863(3) 0.3055(4)
H16 H 0.40000 0.19220 0.26200
C22 C 0.3530(3) 0.2392(3) 0.3524(4)
H17 H 0.37050 0.28080 0.34090
C23 C 0.3089(3) 0.2306(3) 0.4170(4)
H18 H 0.29660 0.26660 0.44850
C24 C 0.2550(2) 0.20831(19) 0.6006(3)
H19 H 0.25020 0.25360 0.58280
H20 H 0.22440 0.20230 0.64600
C25 C 0.3289(2) 0.1983(2) 0.6293(3)
H21 H 0.33010 0.20620 0.68660
H22 H 0.35760 0.23150 0.60410
C26 C 0.36103(19) 0.1309(2) 0.6133(3)
H23 H 0.40410 0.12830 0.64260
H24 H 0.37200 0.12820 0.55670
P2 P 0.30891(5) 0.05962(5) 0.63970(6)
C27 C 0.3717(2) -0.0067(2) 0.6286(3)
C28 C 0.3528(2) -0.0672(2) 0.5971(3)
H25 H 0.30740 -0.07440 0.58190
C29 C 0.4005(3) -0.1171(3) 0.5881(3)
H26 H 0.38680 -0.15770 0.56750
C30 C 0.4672(3) -0.1074(3) 0.6091(5)
H27 H 0.49940 -0.14100 0.60250
C31 C 0.4865(3) -0.0490(3) 0.6396(6)
H28 H 0.53230 -0.04250 0.65410
C32 C 0.4394(3) 0.0019(3) 0.6501(5)
H29 H 0.45370 0.04180 0.67160
C33 C 0.2916(2) 0.0710(2) 0.7459(3)
C34 C 0.3441(3) 0.0727(3) 0.8020(3)
H30 H 0.38940 0.06610 0.78600
C35 C 0.3293(4) 0.0842(4) 0.8820(3)
H31 H 0.36450 0.08520 0.91980
C36 C 0.2617(4) 0.0940(3) 0.9051(3)
H32 H 0.25150 0.10160 0.95870
C37 C 0.2105(3) 0.0926(3) 0.8510(3)
H33 H 0.16520 0.09940 0.86740
C38 C 0.2248(2) 0.0812(2) 0.7708(3)
H34 H 0.18910 0.08050 0.73370
Cl1 Cl 0.00000 0.34323(10) 0.25000
Cl2 Cl 0.00000 0.16250(14) 0.75000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt1 N1 2.100 1_555 1_555
N1 C1 1.347 1_555 1_555
C1 H1 0.930 1_555 1_555
C2 C1 1.375 1_555 1_555
H2 C2 0.929 1_555 1_555
C3 C2 1.383 1_555 1_555
H3 C3 0.929 1_555 1_555
C4 C3 1.366 1_555 1_555
H4 C4 0.930 1_555 1_555
C5 N1 1.363 1_555 1_555
C6 C5 1.459 1_555 1_555
C7 C6 1.394 1_555 1_555
H5 C7 0.929 1_555 1_555
C8 C7 1.380 1_555 1_555
H6 C8 0.930 1_555 1_555
C9 C8 1.381 1_555 1_555
H7 C9 0.930 1_555 1_555
C10 C9 1.383 1_555 1_555
H8 C10 0.929 1_555 1_555
C11 Pt1 2.068 1_555 1_555
P1 Pt1 2.322 1_555 1_555
C12 P1 1.820 1_555 1_555
C13 C12 1.388 1_555 1_555
H9 C13 0.930 1_555 1_555
C14 C13 1.399 1_555 1_555
H10 C14 0.930 1_555 1_555
C15 C14 1.364 1_555 1_555
H11 C15 0.931 1_555 1_555
C16 C15 1.362 1_555 1_555
H12 C16 0.930 1_555 1_555
C17 C12 1.383 1_555 1_555
H13 C17 0.930 1_555 1_555
C18 P1 1.822 1_555 1_555
C19 C18 1.382 1_555 1_555
H14 C19 0.930 1_555 1_555
C20 C19 1.379 1_555 1_555
H15 C20 0.930 1_555 1_555
C21 C20 1.366 1_555 1_555
H16 C21 0.930 1_555 1_555
C22 C21 1.372 1_555 1_555
H17 C22 0.929 1_555 1_555
C23 C18 1.386 1_555 1_555
H18 C23 0.931 1_555 1_555
C24 P1 1.834 1_555 1_555
H19 C24 0.970 1_555 1_555
H20 C24 0.971 1_555 1_555
C25 C24 1.526 1_555 1_555
H21 C25 0.970 1_555 1_555
H22 C25 0.970 1_555 1_555
C26 C25 1.526 1_555 1_555
H23 C26 0.970 1_555 1_555
H24 C26 0.970 1_555 1_555
P2 Pt1 2.254 1_555 1_555
C27 P2 1.824 1_555 1_555
C28 C27 1.384 1_555 1_555
H25 C28 0.928 1_555 1_555
C29 C28 1.380 1_555 1_555
H26 C29 0.931 1_555 1_555
C30 C29 1.355 1_555 1_555
H27 C30 0.931 1_555 1_555
C31 C30 1.342 1_555 1_555
H28 C31 0.931 1_555 1_555
C32 C27 1.373 1_555 1_555
H29 C32 0.928 1_555 1_555
C33 P2 1.819 1_555 1_555
C34 C33 1.384 1_555 1_555
H30 C34 0.928 1_555 1_555
C35 C34 1.386 1_555 1_555
H31 C35 0.930 1_555 1_555
C36 C35 1.382 1_555 1_555
H32 C36 0.929 1_555 1_555
C37 C36 1.343 1_555 1_555
H33 C37 0.931 1_555 1_555
C38 C33 1.377 1_555 1_555
H34 C38 0.929 1_555 1_555
C4 C5 1.391 1_555 1_555
C6 C11 1.403 1_555 1_555
C10 C11 1.401 1_555 1_555
C16 C17 1.389 1_555 1_555
C22 C23 1.388 1_555 1_555
C26 P2 1.818 1_555 1_555
C31 C32 1.390 1_555 1_555
C37 C38 1.387 1_555 1_555
#END

data_CSD_CIF_JURJIR
_audit_creation_date 2015-08-18
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD JURJIR
_database_code_depnum_ccdc_archive 'CCDC 1406465'
_chemical_formula_sum 'C30 H38 Cd1 Cl5 N3 O1'
_chemical_formula_moiety
;
C30 H36 N3 3+,Cd1 Cl4 2-,H2 O1,Cl1 1-
;
_journal_coden_Cambridge 222
_journal_volume 44
_journal_year 2015
_journal_page_first 15960
_journal_name_full 'Dalton Trans. '
loop_
_publ_author_name
"Hong-Cui Yu"
"Lei Li"
"Ji Gao"
"Jian Tong"
"Wenxu Zheng"
"M.Cametti"
"A.Famulari"
"S.V.Meille"
"Fang Guo"
"J.Marti-Rujas"
_chemical_name_systematic
;
N,N',N''-((2,4,6-trimethylbenzene-1,3,5-triyl)tris(methylene))trianilinium 
tetrachloro-cadmium chloride monohydrate
;
_cell_volume   1649.406
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.501
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0406
_refine_ls_wR_factor_gt 0.0406
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 8.5477(7)
_cell_length_b 11.5561(9)
_cell_length_c 16.7666(13)
_cell_angle_alpha 94.564(1)
_cell_angle_beta 90.669(1)
_cell_angle_gamma 92.301(1)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cd 1.44
Cl 0.99
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 1.0333(3) 0.2918(2) 0.08168(14)
H1 H 1.03750 0.36140 0.09190
H2 H 1.03630 0.26710 0.13070
N2 N 0.8515(3) -0.0057(2) 0.29819(16)
H3 H 0.91510 0.04990 0.28000
H4 H 0.90800 -0.06150 0.28890
N3 N 0.5021(3) 0.4355(2) 0.30473(16)
H5 H 0.48200 0.51200 0.29670
H6 H 0.60370 0.43400 0.30500
C1 C 0.5688(3) 0.1635(2) 0.23321(16)
C2 C 0.5587(3) 0.2720(2) 0.20213(16)
C3 C 0.6589(3) 0.3046(2) 0.14130(17)
C4 C 0.7625(3) 0.2242(3) 0.10779(16)
C5 C 0.7714(3) 0.1143(2) 0.13696(17)
C6 C 0.6799(3) 0.0868(2) 0.20194(17)
C7 C 0.4602(4) 0.1271(3) 0.29810(19)
H7 H 0.38280 0.18420 0.30770
H8 H 0.51950 0.12050 0.34640
H9 H 0.40940 0.05340 0.28140
C8 C 0.8839(4) 0.0287(3) 0.0998(2)
H10 H 0.85020 -0.04870 0.11050
H11 H 0.98690 0.04600 0.12220
H12 H 0.88610 0.03450 0.04300
C9 C 0.6549(5) 0.4248(3) 0.1123(2)
H13 H 0.75920 0.45110 0.10000
H14 H 0.61330 0.47710 0.15330
H15 H 0.58980 0.42270 0.06510
C10 C 0.8741(3) 0.2560(3) 0.04364(18)
H16 H 0.83410 0.31970 0.01610
H17 H 0.88440 0.19010 0.00480
C11 C 1.1696(3) 0.2575(2) 0.03443(18)
C12 C 1.2695(4) 0.1809(3) 0.0649(2)
H18 H 1.25050 0.15120 0.11400
C13 C 1.3990(4) 0.1491(4) 0.0205(3)
H19 H 1.46800 0.09730 0.03970
C14 C 1.4256(4) 0.1938(4) -0.0518(3)
H20 H 1.51330 0.17290 -0.08100
C15 C 1.3233(5) 0.2696(3) -0.0815(2)
H21 H 1.34190 0.29900 -0.13070
C16 C 1.1928(4) 0.3020(3) -0.0382(2)
H22 H 1.12270 0.35270 -0.05790
C17 C 0.7103(4) -0.0233(3) 0.2410(2)
H23 H 0.72970 -0.08510 0.20010
H24 H 0.61850 -0.04630 0.27030
C18 C 0.8174(4) 0.0209(3) 0.3831(2)
C19 C 0.7367(7) -0.0611(4) 0.4225(3)
H25 H 0.70210 -0.13130 0.39590
C20 C 0.7078(8) -0.0370(4) 0.5027(3)
H26 H 0.65290 -0.09190 0.53020
C21 C 0.7579(6) 0.0653(5) 0.5424(3)
H27 H 0.74030 0.07920 0.59690
C22 C 0.8336(7) 0.1463(5) 0.5017(3)
H28 H 0.86440 0.21760 0.52800
C23 C 0.8660(6) 0.1243(4) 0.4211(2)
H29 H 0.92030 0.17960 0.39360
C24 C 0.4391(3) 0.3566(3) 0.23334(18)
H30 H 0.34630 0.31350 0.24910
H31 H 0.40910 0.40390 0.19090
C25 C 0.4325(4) 0.4109(3) 0.3810(2)
C26 C 0.2769(5) 0.4346(4) 0.3923(3)
H32 H 0.21810 0.46700 0.35350
C27 C 0.2122(8) 0.4075(5) 0.4651(4)
H33 H 0.10760 0.42120 0.47520
C28 C 0.3034(12) 0.3602(5) 0.5220(4)
H34 H 0.25950 0.34340 0.57050
C29 C 0.453(1) 0.3385(4) 0.5083(3)
H35 H 0.51180 0.30580 0.54720
C30 C 0.5221(6) 0.3636(3) 0.4375(2)
H36 H 0.62680 0.34890 0.42830
Cd1 Cd 0.19797(3) 0.71829(2) 0.214974(14)
Cl1 Cl 0.45280(11) 0.69866(8) 0.28264(6)
Cl2 Cl 0.16701(13) 0.54794(7) 0.11700(6)
Cl3 Cl -0.03616(14) 0.72186(10) 0.29862(8)
Cl4 Cl 0.22130(14) 0.90499(8) 0.15894(8)
O1 O 0.8308(3) 0.4420(3) 0.3105(2)
H37 H 0.86120 0.50090 0.32300
Cl5 Cl 0.05212(9) 0.23004(8) 0.25810(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
N1 H1 0.808 1_555 1_555
H2 N1 0.892 1_555 1_555
N2 H3 0.899 1_555 1_555
H4 N2 0.827 1_555 1_555
N3 H5 0.927 1_555 1_555
H6 N3 0.869 1_555 1_555
C1 C2 1.401 1_555 1_555
C2 C3 1.404 1_555 1_555
C3 C4 1.399 1_555 1_555
C4 C5 1.401 1_555 1_555
C5 C6 1.398 1_555 1_555
C6 C1 1.403 1_555 1_555
C7 C1 1.512 1_555 1_555
H7 C7 0.959 1_555 1_555
H8 C7 0.960 1_555 1_555
H9 C7 0.960 1_555 1_555
C8 C5 1.511 1_555 1_555
H10 C8 0.960 1_555 1_555
H11 C8 0.960 1_555 1_555
H12 C8 0.960 1_555 1_555
C9 C3 1.509 1_555 1_555
H13 C9 0.960 1_555 1_555
H14 C9 0.960 1_555 1_555
H15 C9 0.960 1_555 1_555
C10 N1 1.524 1_555 1_555
H16 C10 0.971 1_555 1_555
H17 C10 0.969 1_555 1_555
C11 N1 1.467 1_555 1_555
C12 C11 1.377 1_555 1_555
H18 C12 0.930 1_555 1_555
C13 C12 1.387 1_555 1_555
H19 C13 0.930 1_555 1_555
C14 C13 1.373 1_555 1_555
H20 C14 0.930 1_555 1_555
C15 C14 1.379 1_555 1_555
H21 C15 0.930 1_555 1_555
C16 C11 1.373 1_555 1_555
H22 C16 0.930 1_555 1_555
C17 N2 1.530 1_555 1_555
H23 C17 0.971 1_555 1_555
H24 C17 0.970 1_555 1_555
C18 N2 1.467 1_555 1_555
C19 C18 1.367 1_555 1_555
H25 C19 0.930 1_555 1_555
C20 C19 1.379 1_555 1_555
H26 C20 0.929 1_555 1_555
C21 C20 1.361 1_555 1_555
H27 C21 0.930 1_555 1_555
C22 C21 1.351 1_555 1_555
H28 C22 0.930 1_555 1_555
C23 C18 1.356 1_555 1_555
H29 C23 0.930 1_555 1_555
C24 N3 1.525 1_555 1_555
H30 C24 0.970 1_555 1_555
H31 C24 0.969 1_555 1_555
C25 N3 1.460 1_555 1_555
C26 C25 1.381 1_555 1_555
H32 C26 0.929 1_555 1_555
C27 C26 1.399 1_555 1_555
H33 C27 0.929 1_555 1_555
C28 C27 1.384 1_555 1_555
H34 C28 0.931 1_555 1_555
C29 C28 1.332 1_555 1_555
H35 C29 0.931 1_555 1_555
C30 C25 1.372 1_555 1_555
H36 C30 0.930 1_555 1_555
Cd1 Cl1 2.471 1_555 1_555
Cl2 Cd1 2.465 1_555 1_555
Cl3 Cd1 2.457 1_555 1_555
Cl4 Cd1 2.423 1_555 1_555
O1 H37 0.733 1_555 1_555
C2 C24 1.512 1_555 1_555
C4 C10 1.504 1_555 1_555
C6 C17 1.507 1_555 1_555
C15 C16 1.386 1_555 1_555
C22 C23 1.388 1_555 1_555
C29 C30 1.378 1_555 1_555
#END

data_CSD_CIF_KACSOZ
_audit_creation_date 2016-01-19
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD KACSOZ
_database_code_depnum_ccdc_archive 'CCDC 1034223'
_chemical_formula_sum 'C24 H32 Cl2 N2 O2'
_chemical_formula_moiety
;
C24 H32 Cl1 N2 O2 1+,Cl1 1-
;
_journal_coden_Cambridge 1268
_journal_volume 20
_journal_year 2015
_journal_page_first 1686
_journal_name_full 'Molecules '
loop_
_publ_author_name
"Christian Dank"
"B.Kirchknopf"
"M.Mastalir"
"H.Kahlig"
"S.Felsinger"
"A.Roller"
"V.B.Arion"
"H.Gstach"
_chemical_name_systematic
;
1-(5-chloro-2-hydroxy-3-((3-methylbutyl)carbamoyl)benzyl)-4-phenylpiperidinium
 chloride
;
_cell_volume   1185.610
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.264
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0387
_refine_ls_wR_factor_gt 0.0387
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.3714(4)
_cell_length_b 11.9179(5)
_cell_length_c 12.0435(5)
_cell_angle_alpha 108.9212(14)
_cell_angle_beta 100.3377(15)
_cell_angle_gamma 103.9072(14)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.14920(4) 1.16110(3) 0.67851(3)
O1 O 0.04524(11) 0.62251(8) 0.52941(9)
H1 H -0.02890 0.58820 0.55030
O2 O -0.18187(11) 0.60441(9) 0.61505(10)
N1 N 0.29906(11) 0.74301(9) 0.37614(9)
H2 H 0.30210 0.81800 0.36690
N2 N -0.27323(13) 0.76576(11) 0.67700(11)
H3 H -0.27490 0.83840 0.67440
C1 C 0.19730(14) 0.82153(11) 0.55373(11)
C2 C 0.06498(14) 0.74595(11) 0.56484(11)
C3 C -0.04048(14) 0.79874(11) 0.61306(11)
C4 C -0.01323(14) 0.92778(11) 0.64716(11)
H4 H -0.08350 0.96510 0.67930
C5 C 0.11648(14) 1.00040(11) 0.63380(11)
C6 C 0.22304(14) 0.94964(11) 0.58931(11)
H5 H 0.31290 1.00190 0.58320
C7 C 0.31354(14) 0.76536(12) 0.50857(11)
H6 H 0.30020 0.68490 0.51920
H7 H 0.41760 0.82230 0.55840
C8 C 0.14998(14) 0.64660(12) 0.29331(12)
H8 H 0.06380 0.67100 0.31930
H9 H 0.14470 0.56460 0.29850
C9 C 0.13676(15) 0.63581(13) 0.16280(12)
H10 H 0.13550 0.71670 0.15730
H11 H 0.03880 0.57130 0.10860
C10 C 0.26978(15) 0.60075(12) 0.11863(12)
H12 H 0.26510 0.51660 0.12020
C11 C 0.42192(15) 0.69549(13) 0.20809(12)
H13 H 0.50780 0.66870 0.18410
H14 H 0.43250 0.77840 0.20350
C12 C 0.43101(14) 0.70689(13) 0.33902(12)
H15 H 0.42920 0.62590 0.34560
H16 H 0.52850 0.77100 0.39470
C13 C 0.26069(14) 0.59227(12) -0.01084(12)
C14 C 0.21639(17) 0.67824(14) -0.05340(13)
H17 H 0.19560 0.74640 0.00090
C15 C 0.20250(18) 0.66521(14) -0.17374(14)
H18 H 0.17000 0.72340 -0.20170
C16 C 0.23552(15) 0.56814(13) -0.25374(12)
H19 H 0.22530 0.55920 -0.33640
C17 C 0.28358(16) 0.48441(12) -0.21190(13)
H20 H 0.30880 0.41870 -0.26560
C18 C 0.29520(15) 0.49592(12) -0.09190(13)
H21 H 0.32720 0.43720 -0.06460
C19 C -0.17204(14) 0.71622(12) 0.63376(12)
C20 C -0.38195(16) 0.70363(13) 0.72879(14)
H22 H -0.34670 0.63910 0.74960
H23 H -0.48340 0.66130 0.66740
C21 C -0.39646(18) 0.79870(15) 0.84379(14)
H24 H -0.44960 0.85290 0.81900
H25 H -0.46200 0.75260 0.88120
C22 C -0.24582(19) 0.88217(15) 0.94066(14)
H26 H -0.18320 0.93210 0.90330
C23 C -0.2783(3) 0.9744(2) 1.04790(18)
H27 H -0.33770 0.92800 1.08750
H28 H -0.33680 1.02160 1.01750
H29 H -0.18130 1.03250 1.10720
C24 C -0.1521(2) 0.81035(19) 0.9860(2)
H30 H -0.12730 0.75520 0.91730
H31 H -0.21120 0.75990 1.02260
H32 H -0.05720 0.86940 1.04760
Cl2 Cl 0.34160(4) -0.01719(3) 0.32537(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cl1 C5 1.744 1_555 1_555
O1 H1 0.840 1_555 1_555
O2 C19 1.254 1_555 1_555
N1 H2 0.930 1_555 1_555
N2 H3 0.880 1_555 1_555
C1 C2 1.403 1_555 1_555
C2 O1 1.347 1_555 1_555
C3 C2 1.406 1_555 1_555
C4 C3 1.401 1_555 1_555
H4 C4 0.950 1_555 1_555
C5 C4 1.381 1_555 1_555
C6 C1 1.391 1_555 1_555
H5 C6 0.950 1_555 1_555
C7 N1 1.504 1_555 1_555
H6 C7 0.990 1_555 1_555
H7 C7 0.990 1_555 1_555
C8 N1 1.501 1_555 1_555
H8 C8 0.990 1_555 1_555
H9 C8 0.989 1_555 1_555
C9 C8 1.515 1_555 1_555
H10 C9 0.990 1_555 1_555
H11 C9 0.990 1_555 1_555
C10 C9 1.535 1_555 1_555
H12 C10 1.000 1_555 1_555
C11 C10 1.534 1_555 1_555
H13 C11 0.990 1_555 1_555
H14 C11 0.990 1_555 1_555
C12 N1 1.498 1_555 1_555
H15 C12 0.990 1_555 1_555
H16 C12 0.990 1_555 1_555
C13 C10 1.515 1_555 1_555
C14 C13 1.398 1_555 1_555
H17 C14 0.950 1_555 1_555
C15 C14 1.385 1_555 1_555
H18 C15 0.950 1_555 1_555
C16 C15 1.385 1_555 1_555
H19 C16 0.951 1_555 1_555
C17 C16 1.383 1_555 1_555
H20 C17 0.950 1_555 1_555
C18 C13 1.393 1_555 1_555
H21 C18 0.950 1_555 1_555
C19 N2 1.329 1_555 1_555
C20 N2 1.463 1_555 1_555
H22 C20 0.990 1_555 1_555
H23 C20 0.990 1_555 1_555
C21 C20 1.531 1_555 1_555
H24 C21 0.990 1_555 1_555
H25 C21 0.990 1_555 1_555
C22 C21 1.525 1_555 1_555
H26 C22 1.001 1_555 1_555
C23 C22 1.533 1_555 1_555
H27 C23 0.981 1_555 1_555
H28 C23 0.980 1_555 1_555
H29 C23 0.980 1_555 1_555
C24 C22 1.515 1_555 1_555
H30 C24 0.980 1_555 1_555
H31 C24 0.981 1_555 1_555
H32 C24 0.980 1_555 1_555
C1 C7 1.503 1_555 1_555
C3 C19 1.495 1_555 1_555
C5 C6 1.387 1_555 1_555
C11 C12 1.523 1_555 1_555
C17 C18 1.388 1_555 1_555
#END

data_CSD_CIF_KARGUF
_audit_creation_date 1990-02-14
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD KARGUF
_chemical_formula_sum 'C20 H16 Cl1 N1 O1'
_chemical_formula_moiety
;
C20 H16 N1 O1 1+,Cl1 1-
;
_journal_coeditor_code "IUCr JD0062"
_journal_coden_Cambridge 591
_journal_volume 45
_journal_year 1989
_journal_page_first 1354
_journal_name_full 'Acta Crystallogr.,Sect.C:Cryst.Struct.Commun. '
loop_
_publ_author_name
"C.A.Reiss"
"K.Goubitz"
"D.Heijdenrijk"
_chemical_name_systematic
;
9-(4-Hydroxyphenyl)-10-methylacridinium chloride
;
_cell_volume    792.735
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 1.35
_exptl_special_details
;
A polymorph

;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.041
_refine_ls_wR_factor_gt 0.041
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 10.478(1)
_cell_length_b 12.371(1)
_cell_length_c 6.646(1)
_cell_angle_alpha 99.69(1)
_cell_angle_beta 95.17(1)
_cell_angle_gamma 109.08(1)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.13248(7) 0.36488(6) 0.8178(1)
C1 C -0.5572(3) -0.1511(2) 0.0364(4)
C2 C -0.6659(3) -0.1719(2) -0.1110(4)
C3 C -0.7900(3) -0.2607(2) -0.1112(4)
C4 C -0.8042(2) -0.3285(2) 0.0327(4)
C5 C -0.6133(3) -0.4334(2) 0.6305(4)
C6 C -0.5019(4) -0.4205(3) 0.7664(4)
C7 C -0.3732(3) -0.3396(3) 0.7675(4)
C8 C -0.3568(3) -0.2661(2) 0.6328(4)
C9 C -0.4546(2) -0.1987(2) 0.3471(3)
C10 C -0.8442(3) -0.4613(3) 0.3390(5)
N1 N -0.7078(2) -0.3749(2) 0.3376(3)
C11 C -0.6926(2) -0.3094(2) 0.1873(4)
C12 C -0.4699(2) -0.2740(2) 0.4876(3)
C13 C -0.5657(2) -0.2201(2) 0.1907(3)
C14 C -0.5992(3) -0.3611(2) 0.4836(3)
O1 O 0.0333(2) 0.1842(2) 0.4236(3)
C15 C -0.3256(2) -0.0982(2) 0.3681(4)
C16 C -0.2433(3) -0.0885(2) 0.2144(4)
C17 C -0.1239(3) 0.0054(2) 0.2375(4)
C18 C -0.0832(2) 0.0929(2) 0.4146(4)
C19 C -0.1631(3) 0.0847(2) 0.5696(4)
C20 C -0.2827(2) -0.0108(2) 0.5470(4)
H1 H -0.472(3) -0.087(2) 0.046(4)
H2 H -0.658(3) -0.127(3) -0.220(5)
H3 H -0.873(3) -0.276(2) -0.212(4)
H4 H -0.890(3) -0.385(2) 0.032(4)
H5 H -0.702(3) -0.493(2) 0.628(4)
H6 H -0.518(4) -0.470(3) 0.859(5)
H7 H -0.296(3) -0.337(3) 0.863(5)
H8 H -0.267(3) -0.212(2) 0.632(4)
H9 H -0.921(4) -0.422(3) 0.318(6)
H10 H -0.862(4) -0.524(3) 0.234(5)
H11 H -0.847(4) -0.481(3) 0.474(6)
H12 H 0.058(4) 0.234(4) 0.537(7)
H13 H -0.270(3) -0.150(2) 0.089(4)
H14 H -0.069(3) 0.010(3) 0.134(5)
H15 H -0.134(3) 0.146(2) 0.697(4)
H16 H -0.341(3) -0.019(2) 0.657(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 C2 1.359 1_555 1_555
C2 C3 1.401 1_555 1_555
C3 C4 1.362 1_555 1_555
C4 C11 1.414 1_555 1_555
C5 C6 1.358 1_555 1_555
C6 C7 1.391 1_555 1_555
C7 C8 1.363 1_555 1_555
C8 C12 1.425 1_555 1_555
C9 C12 1.410 1_555 1_555
C10 N1 1.481 1_555 1_555
N1 C11 1.377 1_555 1_555
C11 C13 1.419 1_555 1_555
C12 C14 1.424 1_555 1_555
C13 C1 1.432 1_555 1_555
C14 C5 1.417 1_555 1_555
O1 C18 1.354 1_555 1_555
C15 C9 1.484 1_555 1_555
C16 C15 1.391 1_555 1_555
C17 C16 1.376 1_555 1_555
C18 C17 1.385 1_555 1_555
C19 C18 1.381 1_555 1_555
C20 C15 1.392 1_555 1_555
H1 C1 0.969 1_555 1_555
H2 C2 0.978 1_555 1_555
H3 C3 0.993 1_555 1_555
H4 C4 0.940 1_555 1_555
H5 C5 0.976 1_555 1_555
H6 C6 0.927 1_555 1_555
H7 C7 0.970 1_555 1_555
H8 C8 0.961 1_555 1_555
H9 C10 1.078 1_555 1_555
H10 C10 0.907 1_555 1_555
H11 C10 0.969 1_555 1_555
H12 O1 0.848 1_555 1_555
H13 C16 0.978 1_555 1_555
H14 C17 0.933 1_555 1_555
H15 C19 0.985 1_555 1_555
H16 C20 0.991 1_555 1_555
C9 C13 1.412 1_555 1_555
N1 C14 1.372 1_555 1_555
C19 C20 1.388 1_555 1_555
#END

data_CSD_CIF_KAYTIN
_audit_creation_date 1990-06-07
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD KAYTIN
_chemical_formula_sum 'C9 H14 Cl1 N1'
_chemical_formula_moiety
;
C9 H14 N1 1+,Cl1 1-
;
_journal_coeditor_code "IUCr BX0385"
_journal_coden_Cambridge 591
_journal_volume 45
_journal_year 1989
_journal_page_first 2022
_journal_name_full 'Acta Crystallogr.,Sect.C:Cryst.Struct.Commun. '
loop_
_publ_author_name
"V.Krug"
"U.Muller"
_chemical_name_systematic
;
Trimethyl(phenyl)ammonium chloride
;
_cell_volume    954.127
_exptl_crystal_density_diffrn 1.2
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.035
_refine_ls_wR_factor_gt 0.035
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,-z
3 -x,1/2+y,1/2-z
4 1/2-x,-y,1/2+z
_cell_length_a 13.307(2)
_cell_length_b 10.635(2)
_cell_length_c 6.742(1)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.45615(8) 0.4708(1) 0.0869(2)
N1 N 0.3692(3) 0.6635(3) 0.5972(6)
C1 C 0.3246(3) 0.7459(4) 0.7547(6)
C2 C 0.2204(4) 0.7528(5) 0.7670(7)
C3 C 0.1774(4) 0.8347(5) 0.9026(9)
C4 C 0.2365(4) 0.9076(5) 1.0239(7)
C5 C 0.3396(4) 0.8983(4) 1.0139(7)
C6 C 0.3842(3) 0.8178(5) 0.8782(8)
C7 C 0.3289(3) 0.5303(4) 0.6141(8)
C8 C 0.4815(3) 0.6543(5) 0.6070(9)
C9 C 0.3415(4) 0.7180(5) 0.3966(8)
H1 H 0.1720(4) 0.6941(5) 0.6777(7)
H2 H 0.3876(4) 0.9614(4) 1.0963(7)
H3 H 0.0965(4) 0.8367(5) 0.8900(9)
H4 H 0.2010(4) 0.9682(5) 1.1315(7)
H5 H 0.4652(3) 0.8154(5) 0.8695(8)
H6 H 0.2480(3) 0.5271(4) 0.6023(8)
H7 H 0.3516(3) 0.4947(4) 0.7573(8)
H8 H 0.3618(3) 0.4731(4) 0.4987(8)
H9 H 0.5155(3) 0.7457(5) 0.587(1)
H10 H 0.5034(3) 0.5935(5) 0.486(1)
H11 H 0.5063(3) 0.6142(5) 0.746(1)
H12 H 0.3723(4) 0.6631(5) 0.2765(8)
H13 H 0.3713(4) 0.8124(5) 0.3901(8)
H14 H 0.2607(4) 0.7212(5) 0.3835(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
N1 C1 1.499 1_555 1_555
C1 C2 1.391 1_555 1_555
C2 C3 1.386 1_555 1_555
C3 C4 1.374 1_555 1_555
C4 C5 1.377 1_555 1_555
C5 C6 1.386 1_555 1_555
C6 C1 1.381 1_555 1_555
C7 N1 1.519 1_555 1_555
C8 N1 1.499 1_555 1_555
C9 N1 1.517 1_555 1_555
H1 C2 1.080 1_555 1_555
H2 C5 1.080 1_555 1_555
H3 C3 1.080 1_555 1_555
H4 C4 1.079 1_555 1_555
H5 C6 1.080 1_555 1_555
H6 C7 1.080 1_555 1_555
H7 C7 1.080 1_555 1_555
H8 C7 1.080 1_555 1_555
H9 C8 1.081 1_555 1_555
H10 C8 1.081 1_555 1_555
H11 C8 1.081 1_555 1_555
H12 C9 1.079 1_555 1_555
H13 C9 1.080 1_555 1_555
H14 C9 1.079 1_555 1_555
#END

data_CSD_CIF_KEYJIH
_audit_creation_date 1991-06-10
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD KEYJIH
_chemical_formula_sum 'C22 H34 Cl2 N2 O5 Ru2 S2'
_chemical_formula_moiety
;
C22 H32 N2 O4 Ru2 S2 2+,2(Cl1 1-),H2 O1
;
_journal_coden_Cambridge 36
_journal_volume 377
_journal_year 1989
_journal_page_first 357
_journal_name_full 'J.Organomet.Chem. '
loop_
_publ_author_name
"W.S.Sheldrick"
"S.Heeb"
_chemical_name_systematic
;
bis((μ₂-l-Penicillaminato-S,N)-(η⁶-benzene)-ruthenium(ii)) dichloride 
monohydrate
;
_cell_volume   2713.277
_exptl_crystal_colour 'red'
_exptl_crystal_density_diffrn 1.82
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.023
_refine_ls_wR_factor_gt 0.023
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,-z
3 -x,1/2+y,1/2-z
4 1/2-x,-y,1/2+z
_cell_length_a 15.243(2)
_cell_length_b 17.913(2)
_cell_length_c 9.937(2)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
Ru 1.40
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ru1 Ru 0.1120(1) 0.1135(1) 0.2558(1)
Ru2 Ru -0.1270(1) 0.0957(1) 0.2361(1)
Cl1 Cl -0.1608(1) 0.1727(1) 0.7104(2)
Cl2 Cl 0.1021(1) 0.3128(1) 0.5821(2)
O1 O 0.1471(2) 0.1001(2) 0.7273(4)
O2 O 0.0110(3) 0.1167(3) 0.7936(4)
C1 C 0.0706(4) 0.1094(3) 0.6993(5)
C2 C 0.0391(3) 0.1099(3) 0.5542(5)
N1 N 0.1077(3) 0.1442(3) 0.4669(4)
C3 C 0.0166(3) 0.0293(3) 0.5092(5)
S1 S -0.0006(1) 0.0325(1) 0.3237(1)
C4 C -0.0679(4) 0.0003(3) 0.5731(5)
C5 C 0.0913(4) -0.0256(3) 0.5330(6)
O3 O -0.0777(1) 0.3630(2) 0.5128(5)
O4 O -0.2053(3) 0.3266(2) 0.4377(4)
C6 C -0.1279(4) 0.3148(3) 0.4478(5)
C7 C -0.0829(3) 0.2473(3) 0.3840(5)
N2 N -0.1452(3) 0.1830(2) 0.3840(4)
C8 C -0.0532(3) 0.2650(2) 0.2383(5)
S2 S -0.0151(1) 0.1762(1) 0.1646(1)
C9 C 0.0238(4) 0.3194(3) 0.2350(6)
C10 C -0.1282(4) 0.2930(3) 0.1505(6)
C11 C 0.1562(3) 0.0484(3) 0.0837(5)
C12 C 0.1609(3) 0.1237(3) 0.0484(5)
C13 C 0.2089(3) 0.1733(3) 0.1277(5)
C14 C 0.2523(3) 0.1476(3) 0.2423(5)
C15 C 0.2477(3) 0.0723(3) 0.2776(5)
C16 C 0.1996(3) 0.0227(3) 0.1983(5)
C17 C -0.2646(2) 0.0564(2) 0.2544(3)
C18 C -0.2616(2) 0.1140(2) 0.1600(3)
C19 C -0.2039(2) 0.1097(2) 0.0514(3)
C20 C -0.1491(2) 0.0478(2) 0.0371(3)
C21 C -0.1521(2) -0.0098(2) 0.1316(3)
C22 C -0.2098(2) -0.0055(2) 0.2402(3)
O5 O 0.5457(5) 0.2094(4) 0.1116(9)
H1 H -0.0381(46) 0.1350(39) 0.7776(74)
H2 H -0.0199(3) 0.1430(3) 0.5454(5)
H3 H 0.1016(36) 0.1919(33) 0.4915(60)
H4 H 0.1634(38) 0.1328(32) 0.5206(58)
H5 H -0.1246(4) 0.0351(3) 0.5556(5)
H6 H -0.0563(4) -0.0044(3) 0.6800(5)
H7 H -0.0793(4) -0.0545(3) 0.5314(5)
H8 H 0.1536(4) -0.0055(3) 0.4964(6)
H9 H 0.0774(4) -0.0794(3) 0.4891(6)
H10 H 0.0937(4) -0.0307(3) 0.6413(6)
H11 H -0.0275(45) 0.3369(39) 0.5188(76)
H12 H -0.0253(3) 0.2334(3) 0.4420(5)
H13 H -0.1475(39) 0.1631(32) 0.4714(62)
H14 H -0.2010(37) 0.1984(31) 0.3653(58)
H15 H 0.0778(4) 0.2993(3) 0.2952(6)
H16 H 0.0017(4) 0.3725(3) 0.2738(6)
H17 H 0.0450(4) 0.3261(3) 0.1320(6)
H18 H -0.1838(4) 0.2557(3) 0.1553(6)
H19 H -0.1076(4) 0.2992(3) 0.0471(6)
H20 H -0.1466(4) 0.3468(3) 0.1904(6)
H21 H 0.1190(3) 0.0100(3) 0.0223(5)
H22 H 0.1272(3) 0.1436(3) -0.0403(5)
H23 H 0.2125(3) 0.2315(3) 0.1003(5)
H24 H 0.2895(3) 0.1860(3) 0.3036(5)
H25 H 0.2813(3) 0.0524(3) 0.3663(5)
H26 H 0.1960(3) -0.0355(3) 0.2256(5)
H27 H -0.3093(2) 0.0597(2) 0.3386(3)
H28 H -0.3041(2) 0.1619(2) 0.1710(3)
H29 H -0.2016(2) 0.1542(2) -0.0217(3)
H30 H -0.1044(2) 0.0445(2) -0.0470(3)
H31 H -0.1096(2) -0.0577(2) 0.1206(3)
H32 H -0.2121(2) -0.0500(2) 0.3133(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 N1 2.170 1_555 1_555
Ru2 S1 2.398 1_555 1_555
O1 C1 1.210 1_555 1_555
O2 C1 1.312 1_555 1_555
C1 C2 1.520 1_555 1_555
C2 N1 1.491 1_555 1_555
N1 H3 0.894 1_555 1_555
C3 C2 1.550 1_555 1_555
S1 Ru1 2.347 1_555 1_555
C4 C3 1.527 1_555 1_555
C5 C3 1.523 1_555 1_555
O3 C6 1.322 1_555 1_555
O4 C6 1.203 1_555 1_555
C6 C7 1.528 1_555 1_555
C7 N2 1.493 1_555 1_555
N2 Ru2 2.164 1_555 1_555
C8 C7 1.550 1_555 1_555
S2 Ru1 2.416 1_555 1_555
C9 C8 1.526 1_555 1_555
C10 C8 1.523 1_555 1_555
C11 Ru1 2.177 1_555 1_555
C12 Ru1 2.199 1_555 1_555
C13 Ru1 2.225 1_555 1_555
C14 Ru1 2.228 1_555 1_555
C15 Ru1 2.207 1_555 1_555
C16 Ru1 2.181 1_555 1_555
C17 Ru2 2.220 1_555 1_555
C18 Ru2 2.211 1_555 1_555
C19 Ru2 2.192 1_555 1_555
C20 Ru2 2.182 1_555 1_555
C21 Ru2 2.190 1_555 1_555
C22 Ru2 2.209 1_555 1_555
H1 O2 0.832 1_555 1_555
H2 C2 1.081 1_555 1_555
H4 N1 1.023 1_555 1_555
H5 C4 1.080 1_555 1_555
H6 C4 1.080 1_555 1_555
H7 C4 1.080 1_555 1_555
H8 C5 1.079 1_555 1_555
H9 C5 1.079 1_555 1_555
H10 C5 1.081 1_555 1_555
H11 O3 0.899 1_555 1_555
H12 C7 1.079 1_555 1_555
H13 N2 0.939 1_555 1_555
H14 N2 0.913 1_555 1_555
H15 C9 1.079 1_555 1_555
H16 C9 1.080 1_555 1_555
H17 C9 1.080 1_555 1_555
H18 C10 1.080 1_555 1_555
H19 C10 1.080 1_555 1_555
H20 C10 1.079 1_555 1_555
H21 C11 1.080 1_555 1_555
H22 C12 1.081 1_555 1_555
H23 C13 1.079 1_555 1_555
H24 C14 1.080 1_555 1_555
H25 C15 1.080 1_555 1_555
H26 C16 1.079 1_555 1_555
H27 C17 1.081 1_555 1_555
H28 C18 1.081 1_555 1_555
H29 C19 1.079 1_555 1_555
H30 C20 1.080 1_555 1_555
H31 C21 1.081 1_555 1_555
H32 C22 1.079 1_555 1_555
Ru2 S2 2.344 1_555 1_555
C3 S1 1.863 1_555 1_555
C8 S2 1.845 1_555 1_555
C11 C12 1.396 1_555 1_555
C11 C16 1.395 1_555 1_555
C12 C13 1.395 1_555 1_555
C13 C14 1.395 1_555 1_555
C14 C15 1.395 1_555 1_555
C15 C16 1.396 1_555 1_555
C17 C18 1.395 1_555 1_555
C17 C22 1.395 1_555 1_555
C18 C19 1.394 1_555 1_555
C19 C20 1.395 1_555 1_555
C20 C21 1.396 1_555 1_555
C21 C22 1.394 1_555 1_555
#END

data_CSD_CIF_KIXKEH
_audit_creation_date 1991-11-25
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD KIXKEH
_chemical_formula_sum 'C19 H14 Cl1 N1'
_chemical_formula_moiety
;
C19 H14 N1 1+,Cl1 1-
;
_journal_coeditor_code "IUCr GR0100"
_journal_coden_Cambridge 591
_journal_volume 47
_journal_year 1991
_journal_page_first 1637
_journal_name_full 'Acta Crystallogr.,Sect.C:Cryst.Struct.Commun. '
loop_
_publ_author_name
"J.G.Stowell"
"P.H.Toma"
"S.R.Byrn"
_chemical_name_systematic
;
9-Phenylacridine hydrochloride
;
_cell_volume   2904.541
_exptl_crystal_colour 'purple'
_exptl_crystal_density_diffrn 1.334
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.033
_refine_ls_wR_factor_gt 0.033
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 -x,y,1/2-z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 x,-y,-1/2+z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 14.728(3)
_cell_length_b 10.443(9)
_cell_length_c 18.885(3)
_cell_angle_alpha 90
_cell_angle_beta 90.36(1)
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl -0.28814(3) 0.45138(5) 0.52651(3)
N1 N -0.1007(1) 0.5217(2) 0.57272(8)
C1 C 0.1015(1) 0.3287(2) 0.6106(1)
C2 C 0.0762(1) 0.2164(2) 0.5810(1)
C3 C -0.0107(1) 0.2030(2) 0.5493(1)
C4 C -0.0691(1) 0.3025(2) 0.5467(1)
C5 C -0.0435(1) 0.4212(2) 0.57634(9)
C6 C -0.1442(1) 0.7387(2) 0.5905(1)
C7 C -0.1236(1) 0.8565(2) 0.6155(1)
C8 C -0.0399(2) 0.8798(2) 0.6498(1)
C9 C 0.0216(1) 0.7851(2) 0.6586(1)
C10 C 0.0043(1) 0.6598(2) 0.63255(9)
C11 C 0.0651(1) 0.5567(2) 0.63936(9)
C12 C 0.0426(1) 0.4371(2) 0.61006(9)
C13 C -0.0805(1) 0.6387(2) 0.59807(9)
C14 C 0.1527(1) 0.5731(2) 0.6784(1)
C15 C 0.2201(1) 0.6538(2) 0.6536(1)
C16 C 0.3005(1) 0.6661(2) 0.6914(1)
C17 C 0.3142(1) 0.5999(2) 0.7526(1)
C18 C 0.2483(2) 0.5196(2) 0.7779(1)
C19 C 0.1675(1) 0.5055(2) 0.7411(1)
H1 H 0.160(1) 0.339(2) 0.631(1)
H2 H 0.115(1) 0.141(2) 0.580(1)
H3 H -0.028(1) 0.123(2) 0.528(1)
H4 H -0.125(1) 0.296(2) 0.525(1)
H5 H -0.201(1) 0.719(2) 0.567(1)
H6 H -0.163(1) 0.924(2) 0.610(1)
H7 H -0.029(2) 0.963(2) 0.666(1)
H8 H 0.081(1) 0.804(2) 0.683(1)
H9 H -0.159(1) 0.504(2) 0.555(1)
H10 H 0.211(1) 0.699(2) 0.613(1)
H11 H 0.344(1) 0.726(2) 0.672(1)
H12 H 0.369(2) 0.612(2) 0.779(1)
H13 H 0.255(2) 0.474(2) 0.821(1)
H14 H 0.121(1) 0.450(2) 0.760(1)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
N1 C5 1.347 1_555 1_555
C1 C2 1.351 1_555 1_555
C2 C3 1.416 1_555 1_555
C3 C4 1.350 1_555 1_555
C4 C5 1.410 1_555 1_555
C5 C12 1.425 1_555 1_555
C6 C7 1.351 1_555 1_555
C7 C8 1.410 1_555 1_555
C8 C9 1.351 1_555 1_555
C9 C10 1.420 1_555 1_555
C10 C11 1.406 1_555 1_555
C11 C12 1.405 1_555 1_555
C12 C1 1.426 1_555 1_555
C13 N1 1.345 1_555 1_555
C14 C11 1.492 1_555 1_555
C15 C14 1.386 1_555 1_555
C16 C15 1.385 1_555 1_555
C17 C16 1.361 1_555 1_555
C18 C17 1.371 1_555 1_555
C19 C14 1.395 1_555 1_555
H1 C1 0.948 1_555 1_555
H2 C2 0.973 1_555 1_555
H3 C3 0.961 1_555 1_555
H4 C4 0.920 1_555 1_555
H5 C6 0.967 1_555 1_555
H6 C7 0.919 1_555 1_555
H7 C8 0.935 1_555 1_555
H8 C9 1.006 1_555 1_555
H9 N1 0.938 1_555 1_555
H10 C15 0.910 1_555 1_555
H11 C16 0.969 1_555 1_555
H12 C17 0.954 1_555 1_555
H13 C18 0.948 1_555 1_555
H14 C19 0.967 1_555 1_555
C6 C13 1.410 1_555 1_555
C10 C13 1.422 1_555 1_555
C18 C19 1.382 1_555 1_555
#END

data_CSD_CIF_KOJROR
_audit_creation_date 2009-02-26
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD KOJROR
_database_code_depnum_ccdc_archive 'CCDC 653130'
_chemical_formula_sum 'C30.5 H30 Cl2 N1 O2 P1'
_chemical_formula_moiety
;
C30 H29 N1 O2 P1 1+,Cl1 1-,0.5(C1 H2 Cl2)
;
_journal_coden_Cambridge 16
_journal_volume 64
_journal_year 2008
_journal_page_first 9320
_journal_name_full 'Tetrahedron '
loop_
_publ_author_name
"C.Aciro"
"S.G.Davies"
"A.C.Garner"
"Y.Ishii"
"Min-Suk Key"
"K.B.Ling"
"R.S.Prasad"
"P.M.Roberts"
"H.Rodriguez-Solla"
"C.O'Leary-Steele"
"A.J.Russell"
"H.J.Sanganee"
"E.D.Savory"
"A.D.Smith"
"J.E.Thomson"
_chemical_name_systematic
;
(S)-3-((Triphenylphosphonio)methyl)-4-phenyl-5,5-dimethyloxazolidin-2-one 
chloride dichloromethane solvate
;
_chemical_melting_point 416.15
_cell_volume   5533.402
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.307
_exptl_special_details
;
Melting point range 416.15-417.15K

;
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 190
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0415
_refine_ls_wR_factor_gt 0.0415
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,-z
3 -x,1/2+y,1/2-z
4 1/2-x,-y,1/2+z
_cell_length_a 15.9103(2)
_cell_length_b 18.3528(3)
_cell_length_c 18.9501(2)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
P 1.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
P1 P -1.22419(4) 0.10034(4) -0.54825(4)
C1 C -1.32828(17) 0.13399(15) -0.56436(14)
C2 C -1.39443(19) 0.08938(16) -0.58654(14)
C3 C -1.47255(19) 0.1211(2) -0.60025(17)
C4 C -1.4838(2) 0.1948(2) -0.59168(17)
C5 C -1.4190(2) 0.23903(18) -0.56727(19)
C6 C -1.3412(2) 0.20845(16) -0.55400(17)
C7 C -1.15275(16) 0.15901(14) -0.59540(14)
C8 C -1.07551(18) 0.17932(17) -0.56682(16)
C9 C -1.02317(19) 0.22520(17) -0.60531(18)
C10 C -1.0472(2) 0.25062(18) -0.67073(17)
C11 C -1.1236(2) 0.22901(17) -0.69969(15)
C12 C -1.17662(18) 0.18376(16) -0.66239(15)
C13 C -1.20942(17) 0.00787(14) -0.57693(14)
C14 C -1.15733(18) -0.03814(15) -0.53830(15)
C15 C -1.1419(2) -0.10855(17) -0.56366(17)
C16 C -1.1765(2) -0.13157(16) -0.62626(18)
C17 C -1.2268(2) -0.08506(17) -0.66534(17)
C18 C -1.2428(2) -0.01473(17) -0.64134(16)
C19 C -1.20497(16) 0.10690(14) -0.45335(14)
N1 N -1.27512(15) 0.07872(12) -0.41296(12)
C20 C -1.29508(17) 0.00130(15) -0.40318(14)
C21 C -1.38199(18) 0.00851(18) -0.36466(15)
O1 O -1.37870(13) 0.08259(12) -0.33498(11)
C22 C -1.3221(2) 0.12278(18) -0.37045(16)
O2 O -1.31451(16) 0.18793(13) -0.36322(14)
C23 C -1.3953(2) -0.04336(19) -0.30424(17)
C24 C -1.4540(2) 0.0062(2) -0.41657(18)
C25 C -1.22850(18) -0.04097(15) -0.36340(14)
C26 C -1.17155(18) -0.00728(16) -0.31821(15)
C27 C -1.11578(18) -0.04890(17) -0.27833(16)
C28 C -1.1171(2) -0.12410(18) -0.28280(17)
C29 C -1.1732(2) -0.15749(17) -0.32886(18)
C30 C -1.2283(2) -0.11650(16) -0.36872(15)
P2 P -0.72349(4) -0.10349(3) -0.47840(3)
C31 C -0.64146(16) -0.14739(14) -0.42919(15)
C32 C -0.65020(18) -0.14946(17) -0.35571(16)
C33 C -0.5892(2) -0.18374(18) -0.31557(16)
C34 C -0.5198(2) -0.21534(17) -0.34827(17)
C35 C -0.51085(19) -0.21161(17) -0.42068(17)
C36 C -0.57218(18) -0.17755(16) -0.46176(15)
C37 C -0.82115(16) -0.14494(15) -0.45228(15)
C38 C -0.89632(16) -0.10574(16) -0.45038(14)
C39 C -0.96879(18) -0.14029(19) -0.42628(17)
C40 C -0.9661(2) -0.2125(2) -0.40584(17)
C41 C -0.8928(2) -0.25254(17) -0.41080(18)
C42 C -0.81951(19) -0.21828(16) -0.43339(17)
C43 C -0.71888(16) -0.00761(13) -0.45994(13)
C44 C -0.7705(2) 0.02566(16) -0.41014(15)
C45 C -0.7592(2) 0.09866(18) -0.39459(18)
C46 C -0.69558(19) 0.13785(16) -0.42697(17)
C47 C -0.64380(19) 0.10487(17) -0.47569(17)
C48 C -0.65493(18) 0.03167(16) -0.49317(16)
C49 C -0.70554(16) -0.11852(14) -0.57302(14)
N2 N -0.77906(14) -0.10119(12) -0.61483(11)
C50 C -0.81351(17) -0.02798(15) -0.62555(15)
C51 C -0.89473(17) -0.04735(16) -0.66864(15)
O3 O -0.90805(13) -0.12463(11) -0.65339(12)
C52 C -0.83673(18) -0.15460(17) -0.62739(15)
O4 O -0.82828(14) -0.21940(11) -0.61775(12)
C53 C -0.8844(2) -0.04180(19) -0.74806(16)
C54 C -0.97024(19) -0.0056(2) -0.64173(18)
C55 C -0.75416(17) 0.02439(15) -0.66229(15)
C56 C -0.7665(2) 0.09916(17) -0.65176(17)
C57 C -0.7160(3) 0.14915(18) -0.6880(2)
C58 C -0.6542(2) 0.1252(2) -0.7329(2)
C59 C -0.6407(2) 0.0516(2) -0.74220(18)
C60 C -0.69073(18) 0.00124(16) -0.70669(17)
C61 C -0.9988(3) 0.13042(17) -0.27118(18)
Cl1 Cl -1.09164(7) 0.18290(5) -0.28055(6)
Cl2 Cl -0.90934(7) 0.18645(5) -0.25678(5)
Cl3 Cl -1.00208(5) 0.07109(4) -0.10274(4)
Cl4 Cl -0.99207(5) 0.06122(4) -0.44091(4)
H1 H -1.38580 0.03510 -0.59150
H2 H -1.52120 0.08850 -0.61620
H3 H -1.53970 0.21820 -0.60480
H4 H -1.42900 0.29270 -0.55950
H5 H -1.29320 0.23980 -0.53590
H6 H -1.05810 0.16000 -0.51890
H7 H -0.96680 0.24020 -0.58480
H8 H -1.00870 0.28460 -0.69820
H9 H -1.14110 0.24750 -0.74790
H10 H -1.23320 0.16810 -0.68290
H11 H -1.12930 -0.02030 -0.49330
H12 H -1.10480 -0.14300 -0.53570
H13 H -1.16450 -0.18330 -0.64270
H14 H -1.25320 -0.10280 -0.71130
H15 H -1.27820 0.02090 -0.67040
H16 H -1.19560 0.15960 -0.43980
H17 H -1.15320 0.07860 -0.44040
H18 H -1.29790 -0.02910 -0.44790
H19 H -1.45130 -0.03530 -0.28120
H20 H -1.39200 -0.09540 -0.32070
H21 H -1.35010 -0.03620 -0.26680
H22 H -1.50930 0.01160 -0.39090
H23 H -1.45450 -0.04160 -0.44240
H24 H -1.44940 0.04670 -0.45200
H25 H -1.17070 0.04780 -0.31500
H26 H -1.07320 -0.02370 -0.24600
H27 H -1.07750 -0.15510 -0.25310
H28 H -1.17420 -0.21240 -0.33220
H29 H -1.26900 -0.14070 -0.40250
H30 H -0.70150 -0.12610 -0.33270
H31 H -0.59450 -0.18520 -0.26210
H32 H -0.47540 -0.24140 -0.31900
H33 H -0.45990 -0.23460 -0.44440
H34 H -0.56570 -0.17460 -0.51540
H35 H -0.89810 -0.05270 -0.46650
H36 H -1.02310 -0.11170 -0.42350
H37 H -1.01980 -0.23750 -0.38800
H38 H -0.89160 -0.30590 -0.39650
H39 H -0.76500 -0.24640 -0.43660
H40 H -0.81640 -0.00390 -0.38610
H41 H -0.79720 0.12400 -0.35970
H42 H -0.68750 0.19100 -0.41560
H43 H -0.59760 0.13320 -0.49890
H44 H -0.61720 0.00740 -0.52870
H45 H -0.68960 -0.17110 -0.58080
H46 H -0.65720 -0.08710 -0.58890
H47 H -0.82420 0.00040 -0.58060
H48 H -0.93800 -0.05510 -0.77260
H49 H -0.86800 0.00900 -0.76220
H50 H -0.83880 -0.07620 -0.76460
H51 H -1.02140 -0.01920 -0.66940
H52 H -0.96060 0.04790 -0.64490
H53 H -0.98060 -0.01880 -0.59030
H54 H -0.81160 0.11690 -0.61710
H55 H -0.72450 0.20320 -0.68120
H56 H -0.61690 0.16130 -0.75920
H57 H -0.59560 0.03290 -0.77560
H58 H -0.68050 -0.05250 -0.71300
H59 H -0.99030 0.09980 -0.31470
H60 H -1.00580 0.09590 -0.22960
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
P1 C1 1.794 1_555 1_555
C1 C2 1.398 1_555 1_555
C2 C3 1.397 1_555 1_555
C3 C4 1.374 1_555 1_555
C4 C5 1.391 1_555 1_555
C5 C6 1.382 1_555 1_555
C6 C1 1.396 1_555 1_555
C7 P1 1.803 1_555 1_555
C8 C7 1.394 1_555 1_555
C9 C8 1.391 1_555 1_555
C10 C9 1.379 1_555 1_555
C11 C10 1.391 1_555 1_555
C12 C7 1.401 1_555 1_555
C13 P1 1.797 1_555 1_555
C14 C13 1.391 1_555 1_555
C15 C14 1.400 1_555 1_555
C16 C15 1.374 1_555 1_555
C17 C16 1.385 1_555 1_555
C18 C13 1.394 1_555 1_555
C19 P1 1.828 1_555 1_555
N1 C19 1.449 1_555 1_555
C20 N1 1.468 1_555 1_555
C21 C20 1.569 1_555 1_555
O1 C21 1.472 1_555 1_555
C22 N1 1.364 1_555 1_555
O2 C22 1.210 1_555 1_555
C23 C21 1.504 1_555 1_555
C24 C21 1.511 1_555 1_555
C25 C20 1.514 1_555 1_555
C26 C25 1.392 1_555 1_555
C27 C26 1.394 1_555 1_555
C28 C27 1.383 1_555 1_555
C29 C28 1.391 1_555 1_555
C30 C25 1.390 1_555 1_555
P2 C31 1.795 1_555 1_555
C31 C32 1.400 1_555 1_555
C32 C33 1.384 1_555 1_555
C33 C34 1.393 1_555 1_555
C34 C35 1.381 1_555 1_555
C35 C36 1.396 1_555 1_555
C36 C31 1.379 1_555 1_555
C37 P2 1.799 1_555 1_555
C38 C37 1.396 1_555 1_555
C39 C38 1.393 1_555 1_555
C40 C39 1.381 1_555 1_555
C41 C40 1.382 1_555 1_555
C42 C37 1.393 1_555 1_555
C43 P2 1.796 1_555 1_555
C44 C43 1.392 1_555 1_555
C45 C44 1.384 1_555 1_555
C46 C45 1.385 1_555 1_555
C47 C46 1.377 1_555 1_555
C48 C43 1.397 1_555 1_555
C49 P2 1.836 1_555 1_555
N2 C49 1.448 1_555 1_555
C50 N2 1.465 1_555 1_555
C51 C50 1.569 1_555 1_555
O3 C51 1.463 1_555 1_555
C52 N2 1.364 1_555 1_555
O4 C52 1.211 1_555 1_555
C53 C51 1.517 1_555 1_555
C54 C51 1.513 1_555 1_555
C55 C50 1.517 1_555 1_555
C56 C55 1.401 1_555 1_555
C57 C56 1.400 1_555 1_555
C58 C57 1.373 1_555 1_555
C59 C58 1.379 1_555 1_555
C60 C55 1.381 1_555 1_555
C61 Cl1 1.772 1_555 1_555
Cl2 C61 1.777 1_555 1_555
H1 C2 1.010 1_555 1_555
H2 C3 1.024 1_555 1_555
H3 C4 1.018 1_555 1_555
H4 C5 1.009 1_555 1_555
H5 C6 1.016 1_555 1_555
H6 C8 1.013 1_555 1_555
H7 C9 1.015 1_555 1_555
H8 C10 1.017 1_555 1_555
H9 C11 1.014 1_555 1_555
H10 C12 1.022 1_555 1_555
H11 C14 1.017 1_555 1_555
H12 C15 1.014 1_555 1_555
H13 C16 1.017 1_555 1_555
H14 C17 1.020 1_555 1_555
H15 C18 1.024 1_555 1_555
H16 C19 1.012 1_555 1_555
H17 C19 1.004 1_555 1_555
H18 C20 1.016 1_555 1_555
H19 C23 1.003 1_555 1_555
H20 C23 1.006 1_555 1_555
H21 C23 1.019 1_555 1_555
H22 C24 1.010 1_555 1_555
H23 C24 1.005 1_555 1_555
H24 C24 1.004 1_555 1_555
H25 C26 1.013 1_555 1_555
H26 C27 1.024 1_555 1_555
H27 C28 1.019 1_555 1_555
H28 C29 1.010 1_555 1_555
H29 C30 1.013 1_555 1_555
H30 C32 1.020 1_555 1_555
H31 C33 1.017 1_555 1_555
H32 C34 1.018 1_555 1_555
H33 C35 1.018 1_555 1_555
H34 C36 1.023 1_555 1_555
H35 C38 1.021 1_555 1_555
H36 C39 1.012 1_555 1_555
H37 C40 1.027 1_555 1_555
H38 C41 1.016 1_555 1_555
H39 C42 1.011 1_555 1_555
H40 C44 1.017 1_555 1_555
H41 C45 1.009 1_555 1_555
H42 C46 1.007 1_555 1_555
H43 C47 1.002 1_555 1_555
H44 C48 1.006 1_555 1_555
H45 C49 1.009 1_555 1_555
H46 C49 1.007 1_555 1_555
H47 C50 1.013 1_555 1_555
H48 C53 1.002 1_555 1_555
H49 C53 1.005 1_555 1_555
H50 C53 1.012 1_555 1_555
H51 C54 1.000 1_555 1_555
H52 C54 0.996 1_555 1_555
H53 C54 1.018 1_555 1_555
H54 C56 1.026 1_555 1_555
H55 C57 1.009 1_555 1_555
H56 C58 1.020 1_555 1_555
H57 C59 1.017 1_555 1_555
H58 C60 1.007 1_555 1_555
H59 C61 1.007 1_555 1_555
H60 C61 1.017 1_555 1_555
C11 C12 1.379 1_555 1_555
C17 C18 1.392 1_555 1_555
O1 C22 1.344 1_555 1_555
C29 C30 1.380 1_555 1_555
C41 C42 1.392 1_555 1_555
C47 C48 1.395 1_555 1_555
O3 C52 1.354 1_555 1_555
C59 C60 1.393 1_555 1_555
#END

data_CSD_CIF_KOKCUI
_audit_creation_date 1992-06-24
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD KOKCUI
_chemical_formula_sum 'C6 H4 Cl1 N1 S2'
_chemical_formula_moiety
;
C6 H4 N1 S2 1+,Cl1 1-
;
_journal_coden_Cambridge 122
_journal_year 1990
_journal_page_first 1683
_journal_name_full 'Khim.Get.Soedin.,SSSR(Russ.)(Chem.Heterocycl.Compd.) '
loop_
_publ_author_name
"A.V.Zibarev"
"I.Yu.Bagryanskaya"
"Yu.V.Latilov"
"L.N.Shchegoleva"
"G.N.Dolenko"
"G.G.Furin"
_chemical_name_systematic
;
1,3,2-Benzodithiazolium chloride
;
_cell_volume    725.933
_exptl_crystal_density_diffrn 1.74
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.035
_refine_ls_wR_factor_gt 0.035
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 n b'
_symmetry_Int_Tables_number 33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,1/2+z
3 x,1/2+y,1/2-z
4 1/2+x,-y,-z
_cell_length_a 5.013(1)
_cell_length_b 9.272(2)
_cell_length_c 15.618(5)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.1875(8) 0.7663(3) 0.3988(2)
C2 C -0.1572(10) 0.6276(4) 0.4629(2)
C3 C -0.0376(8) 0.5797(4) 0.3149(2)
S1 S 0.43220 0.8951(1) 0.3939(1)
Cl1 Cl -0.0208(3) 0.1258(1) 0.3966(1)
H1 H 0.063(13) 0.7917(61) 0.5281(31)
H2 H -0.260(17) 0.6116(52) 0.5068(29)
C4 C 0.0284(10) 0.7347(4) 0.4704(2)
C5 C -0.1847(9) 0.5479(4) 0.3864(2)
C6 C 0.1525(8) 0.6917(4) 0.3209(2)
S2 S 0.3594(4) 0.7527(1) 0.2416(1)
N1 N 0.5222(8) 0.8730(2) 0.2970(2)
H3 H -0.315(16) 0.4632(59) 0.3847(31)
H4 H -0.079(12) 0.5358(50) 0.2593(31)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 S1 1.714 1_555 1_555
C2 H2 0.870 1_555 1_555
C3 C5 1.370 1_555 1_555
S1 N1 1.592 1_555 1_555
H1 C4 1.059 1_555 1_555
C4 C1 1.404 1_555 1_555
C5 C2 1.412 1_555 1_555
C6 C1 1.410 1_555 1_555
S2 C6 1.712 1_555 1_555
N1 S2 1.631 1_555 1_555
H3 C5 1.022 1_555 1_555
H4 C3 0.981 1_555 1_555
C2 C4 1.366 1_555 1_555
C3 C6 1.413 1_555 1_555
#END

data_CSD_CIF_KOMBAQ
_audit_creation_date 2009-02-26
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD KOMBAQ
_database_code_depnum_ccdc_archive 'CCDC 681402'
_chemical_formula_sum 'C52 H52 Cl2 N2 O2 P4 Pd1'
_chemical_formula_moiety
;
C52 H48 N2 P4 Pd1 2+,2(Cl1 1-),2(H2 O1)
;
_journal_coden_Cambridge 579
_journal_volume 27
_journal_year 2008
_journal_page_first 4380
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"A.Buchard"
"B.Komly"
"A.Auffrant"
"X.F.Le Goff"
"P.Le Floch"
_chemical_name_systematic
;
(1,2-bis(Diphenyl(diphenylphosphinomethyl)phosphinimino)ethane-N,N',P,P')-pall
adium(ii) dichloride dihydrate
;
_cell_volume   2365.931
_exptl_crystal_colour 'pale yellow'
_exptl_crystal_density_diffrn 1.457
_exptl_crystal_description 'Block'
_diffrn_ambient_temperature 150.0
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0429
_refine_ls_wR_factor_gt 0.0429
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 12.819(1)
_cell_length_b 13.213(1)
_cell_length_c 14.508(1)
_cell_angle_alpha 89.216(1)
_cell_angle_beta 76.579(1)
_cell_angle_gamma 81.903(1)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
P 1.05
Pd 1.50
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pd1 Pd 0.226675(17) 0.220588(16) 0.780519(15)
P1 P 0.23122(6) 0.10778(6) 0.59055(5)
P2 P 0.36795(6) 0.23431(5) 0.65777(5)
P3 P 0.04001(6) 0.24937(6) 0.97233(5)
P4 P 0.24460(6) 0.33017(6) 0.89241(5)
N1 N 0.18552(19) 0.10988(18) 0.70381(17)
N2 N 0.09291(19) 0.18844(17) 0.87488(17)
C1 C 0.1029(2) 0.3646(2) 0.9584(2)
H1 H 0.10040 0.39440 1.02120
H2 H 0.06410 0.41580 0.92310
C2 C 0.4064(3) 0.6149(2) 0.7977(2)
H3 H 0.44170 0.67170 0.77410
C3 C 0.1273(3) -0.1197(2) 0.4646(2)
H4 H 0.07600 -0.12630 0.42800
C4 C 0.3033(2) 0.4474(2) 0.8628(2)
C5 C 0.3166(2) 0.2683(2) 0.9759(2)
C6 C 0.0802(2) 0.2768(2) 0.5834(2)
H5 H 0.05980 0.27210 0.65050
C7 C 0.0762(2) 0.0832(2) 0.7461(2)
H6 H 0.07120 0.01280 0.72700
H7 H 0.02030 0.13080 0.72450
C8 C 0.2656(2) 0.4215(2) 0.6162(2)
H8 H 0.21410 0.41440 0.67390
C9 C 0.3690(2) 0.1269(2) 0.5775(2)
H9 H 0.40100 0.14340 0.51110
H10 H 0.41210 0.06430 0.59470
C10 C 0.5487(2) 0.1208(2) 0.7006(2)
H11 H 0.51670 0.06250 0.69060
C11 C 0.0270(3) 0.3529(2) 0.5375(3)
H12 H -0.03010 0.40070 0.57290
C12 C -0.1043(2) 0.2740(2) 0.9889(2)
C13 C -0.1509(2) 0.3536(2) 0.9409(2)
H13 H -0.10850 0.40330 0.91040
C14 C 0.1508(2) 0.0979(2) 1.0586(2)
H14 H 0.18850 0.07680 0.99590
C15 C 0.2484(3) 0.5279(2) 0.8235(2)
H15 H 0.17610 0.52630 0.81850
C16 C 0.3543(2) 0.3473(2) 0.5876(2)
C17 C 0.0690(2) 0.1817(2) 1.0739(2)
C18 C 0.4082(3) 0.4514(2) 0.8708(2)
H16 H 0.44530 0.39630 0.89860
C19 C 0.1767(3) 0.0453(2) 1.1365(2)
H17 H 0.23230 -0.01180 1.12730
C20 C 0.4280(3) 0.3562(2) 0.5026(2)
H18 H 0.48840 0.30450 0.48220
C21 C -0.2752(2) 0.2083(2) 1.0280(2)
H19 H -0.31760 0.15790 1.05680
C22 C 0.2194(2) -0.0139(2) 0.5426(2)
C23 C 0.5005(2) 0.2182(2) 0.6827(2)
C24 C 0.1959(2) 0.2159(2) 0.4319(2)
H20 H 0.25440 0.17000 0.39570
C25 C 0.2516(3) 0.5067(2) 0.5607(2)
H21 H 0.19160 0.55880 0.58100
C26 C 0.3956(2) 0.1849(2) 0.9446(2)
H22 H 0.40800 0.15940 0.88150
C27 C 0.1443(2) -0.0234(2) 0.4892(2)
H23 H 0.10470 0.03590 0.46950
C28 C -0.1672(2) 0.2015(2) 1.0327(2)
H24 H -0.13640 0.14720 1.06600
C29 C -0.2576(3) 0.3605(2) 0.9376(2)
H25 H -0.28910 0.41520 0.90520
C30 C 0.1848(3) -0.2059(2) 0.4931(2)
H26 H 0.17200 -0.27180 0.47700
C31 C 0.0137(2) 0.2125(2) 1.1660(2)
H27 H -0.04150 0.26990 1.17630
C32 C 0.0572(3) 0.3591(3) 0.4400(3)
H28 H 0.01940 0.41050 0.40870
C33 C 0.1645(2) 0.2067(2) 0.5303(2)
C34 C 0.0394(3) 0.1596(3) 1.2419(2)
H29 H 0.00120 0.17970 1.30470
C35 C 0.2771(3) -0.1005(2) 0.5711(2)
H30 H 0.32770 -0.09430 0.60850
C36 C 0.4598(3) 0.5358(3) 0.8384(3)
H31 H 0.53160 0.53830 0.84450
C37 C 0.1209(3) 0.0773(3) 1.2267(2)
H32 H 0.13890 0.04180 1.27950
C38 C 0.5486(2) 0.3023(2) 0.6969(2)
H33 H 0.51620 0.36870 0.68460
C39 C 0.2977(3) 0.3045(3) 1.0692(2)
H34 H 0.24460 0.36220 1.09080
C40 C 0.4560(3) 0.1392(3) 1.0050(3)
H35 H 0.51160 0.08370 0.98280
C41 C -0.3200(3) 0.2877(3) 0.9816(2)
H36 H -0.39410 0.29310 0.97940
C42 C 0.1411(3) 0.2922(3) 0.3878(2)
H37 H 0.16170 0.29840 0.32100
C43 C 0.4132(3) 0.4404(2) 0.4476(2)
H38 H 0.46390 0.44740 0.38950
C44 C 0.6433(3) 0.2912(3) 0.7288(2)
H39 H 0.67620 0.34930 0.73750
C45 C 0.0592(3) 0.0915(2) 0.8519(2)
H40 H -0.01800 0.09040 0.88270
H41 H 0.10290 0.03310 0.87510
C46 C 0.4358(3) 0.1736(3) 1.0972(3)
H42 H 0.47640 0.14070 1.13900
C47 C 0.6891(3) 0.1948(3) 0.7476(2)
H43 H 0.75310 0.18670 0.77090
C48 C 0.3014(3) 0.6119(2) 0.7912(2)
H44 H 0.26420 0.66780 0.76440
C49 C 0.3244(3) 0.5150(2) 0.4772(2)
H45 H 0.31420 0.57260 0.43870
C50 C 0.3564(3) 0.2563(3) 1.1297(2)
H46 H 0.34250 0.27960 1.19370
C51 C 0.6429(3) 0.1091(3) 0.7330(2)
H47 H 0.67590 0.04280 0.74510
C52 C 0.2605(3) -0.1966(2) 0.5447(3)
H48 H 0.30160 -0.25610 0.56240
Cl1 Cl 0.51064(6) -0.14100(5) 0.66725(5)
O1 O 0.3238(2) -0.0239(2) 0.82239(19)
H49 H 0.264(3) -0.013(4) 0.783(3)
H50 H 0.380(3) -0.066(3) 0.767(2)
Cl2 Cl -0.01661(6) 0.52510(5) 0.78289(5)
O2 O -0.2365(2) 0.5001(2) 0.7311(2)
H51 H -0.1581(17) 0.498(4) 0.742(4)
H52 H -0.258(4) 0.5725(18) 0.765(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pd1 P2 2.252 1_555 1_555
P1 N1 1.611 1_555 1_555
P2 C9 1.845 1_555 1_555
P3 N2 1.593 1_555 1_555
P4 Pd1 2.262 1_555 1_555
N1 Pd1 2.047 1_555 1_555
N2 Pd1 2.023 1_555 1_555
C1 P3 1.808 1_555 1_555
H1 C1 0.989 1_555 1_555
H2 C1 0.991 1_555 1_555
C2 H3 0.950 1_555 1_555
C3 H4 0.949 1_555 1_555
C4 P4 1.819 1_555 1_555
C5 P4 1.807 1_555 1_555
C6 H5 0.951 1_555 1_555
C7 N1 1.483 1_555 1_555
H6 C7 0.989 1_555 1_555
H7 C7 0.990 1_555 1_555
C8 H8 0.951 1_555 1_555
C9 P1 1.786 1_555 1_555
H9 C9 0.990 1_555 1_555
H10 C9 0.991 1_555 1_555
C10 H11 0.950 1_555 1_555
C11 C6 1.385 1_555 1_555
H12 C11 0.950 1_555 1_555
C12 P3 1.792 1_555 1_555
C13 C12 1.394 1_555 1_555
H13 C13 0.950 1_555 1_555
C14 H14 0.951 1_555 1_555
C15 C4 1.382 1_555 1_555
H15 C15 0.949 1_555 1_555
C16 P2 1.806 1_555 1_555
C17 P3 1.798 1_555 1_555
C18 C4 1.385 1_555 1_555
H16 C18 0.950 1_555 1_555
C19 C14 1.399 1_555 1_555
H17 C19 0.950 1_555 1_555
C20 C16 1.383 1_555 1_555
H18 C20 0.951 1_555 1_555
C21 H19 0.950 1_555 1_555
C22 P1 1.800 1_555 1_555
C23 P2 1.801 1_555 1_555
C24 H20 0.951 1_555 1_555
C25 C8 1.390 1_555 1_555
H21 C25 0.950 1_555 1_555
C26 C5 1.390 1_555 1_555
H22 C26 0.950 1_555 1_555
C27 C3 1.386 1_555 1_555
H23 C27 0.950 1_555 1_555
C28 C12 1.391 1_555 1_555
H24 C28 0.950 1_555 1_555
C29 C13 1.370 1_555 1_555
H25 C29 0.950 1_555 1_555
C30 C3 1.380 1_555 1_555
H26 C30 0.950 1_555 1_555
C31 C17 1.396 1_555 1_555
H27 C31 0.949 1_555 1_555
C32 C11 1.382 1_555 1_555
H28 C32 0.950 1_555 1_555
C33 P1 1.790 1_555 1_555
C34 C31 1.376 1_555 1_555
H29 C34 0.950 1_555 1_555
C35 C22 1.385 1_555 1_555
H30 C35 0.949 1_555 1_555
C36 C2 1.371 1_555 1_555
H31 C36 0.950 1_555 1_555
C37 C19 1.378 1_555 1_555
H32 C37 0.950 1_555 1_555
C38 C23 1.384 1_555 1_555
H33 C38 0.950 1_555 1_555
C39 C5 1.397 1_555 1_555
H34 C39 0.951 1_555 1_555
C40 C26 1.379 1_555 1_555
H35 C40 0.950 1_555 1_555
C41 C21 1.369 1_555 1_555
H36 C41 0.950 1_555 1_555
C42 C24 1.382 1_555 1_555
H37 C42 0.949 1_555 1_555
C43 C20 1.377 1_555 1_555
H38 C43 0.950 1_555 1_555
C44 C38 1.385 1_555 1_555
H39 C44 0.950 1_555 1_555
C45 N2 1.474 1_555 1_555
H40 C45 0.989 1_555 1_555
H41 C45 0.991 1_555 1_555
C46 C40 1.373 1_555 1_555
H42 C46 0.950 1_555 1_555
C47 C44 1.377 1_555 1_555
H43 C47 0.950 1_555 1_555
C48 C2 1.377 1_555 1_555
H44 C48 0.950 1_555 1_555
C49 C25 1.360 1_555 1_555
H45 C49 0.950 1_555 1_555
C50 C39 1.378 1_555 1_555
H46 C50 0.951 1_555 1_555
C51 C10 1.383 1_555 1_555
H47 C51 0.950 1_555 1_555
C52 C30 1.375 1_555 1_555
H48 C52 0.950 1_555 1_555
O1 H49 1.051 1_555 1_555
H50 O1 1.051 1_555 1_555
O2 H51 1.050 1_555 1_555
H52 O2 1.053 1_555 1_555
P4 C1 1.843 1_555 1_555
C6 C33 1.404 1_555 1_555
C7 C45 1.503 1_555 1_555
C8 C16 1.380 1_555 1_555
C10 C23 1.395 1_555 1_555
C14 C17 1.395 1_555 1_555
C15 C48 1.401 1_555 1_555
C18 C36 1.397 1_555 1_555
C21 C28 1.392 1_555 1_555
C22 C27 1.388 1_555 1_555
C24 C33 1.399 1_555 1_555
C29 C41 1.391 1_555 1_555
C32 C42 1.373 1_555 1_555
C34 C37 1.379 1_555 1_555
C35 C52 1.390 1_555 1_555
C43 C49 1.386 1_555 1_555
C46 C50 1.389 1_555 1_555
C47 C51 1.390 1_555 1_555
#END

data_CSD_CIF_KUMCAX03
_audit_creation_date 2014-08-21
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD KUMCAX03
_database_code_depnum_ccdc_archive 'CCDC 997397'
_chemical_formula_sum 'C13 H19 Cl2 N1 O1'
_chemical_formula_moiety
;
C13 H19 Cl1 N1 O1 1+,Cl1 1-
;
_journal_coden_Cambridge 1147
_journal_volume 14
_journal_year 2014
_journal_page_first 3603
_journal_name_full 'Cryst.Growth Des. '
loop_
_publ_author_name
"C.Vladiskovic"
"N.Masciocchi"
_chemical_name_systematic
;
2-(t-Butylamino)-1-(3-chlorophenyl)propan-1-one hydrochloride
;
_chemical_name_common
;
N-t-Butyl-1-(3-chlorophenyl)-1-oxopropan-2-aminium chloride; Bupropion 
hydrochloride
;
_chemical_melting_point 517.15
_cell_volume    748.915
_exptl_crystal_colour 'white'
_exptl_crystal_density_diffrn 1.225
_exptl_special_details
;
polymorph IV
Bupropion is an antidepressant drug
powder data

;
_exptl_crystal_description 'plate-like'
_diffrn_ambient_temperature 298
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.029
_refine_ls_wR_factor_gt 0.029
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 7.5154(3)
_cell_length_b 7.8712(3)
_cell_length_c 13.7033(6)
_cell_angle_alpha 88.12(3)
_cell_angle_beta 86.41(2)
_cell_angle_gamma 67.78(2)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.19880 0.57302 0.40324
Cl2 Cl -0.44868 0.80935 0.86472
C1 C -0.50948 0.76574 0.98346
C2 C -0.69400 0.77371 1.00829
C3 C -0.74319 0.73731 1.10363
C4 C -0.60782 0.69269 1.17410
C5 C -0.42335 0.68533 1.14938
C6 C -0.37427 0.72172 1.05400
C7 C -0.27804 0.63785 1.22372
C8 C -0.32145 0.58555 1.32683
C9 C -0.39990 0.75673 1.39080
O1 O -0.12038 0.63955 1.20162
N1 N -0.14334 0.45321 1.36605
C10 C -0.08525 0.25861 1.33980
C11 C -0.23928 0.18439 1.37536
C12 C -0.05132 0.23516 1.22887
C13 C 0.10261 0.14848 1.38790
H1 H -0.15495 0.46215 1.43993
H2 H -0.03575 0.49297 1.34072
H3 H -0.80221 0.80842 0.95161
H4 H -0.89109 0.74340 1.12333
H5 H -0.64717 0.66257 1.25021
H6 H -0.22624 0.71494 1.03401
H7 H -0.43107 0.52238 1.32645
H8 H -0.55975 0.81592 1.39173
H9 H -0.35456 0.71897 1.46681
H10 H -0.34505 0.86211 1.36144
H11 H -0.22413 0.06150 1.33282
H12 H -0.22131 0.14529 1.45381
H13 H -0.38560 0.28976 1.36629
H14 H 0.04226 0.30757 1.19974
H15 H 0.01961 0.08646 1.21273
H16 H -0.18973 0.29161 1.19238
H17 H 0.16203 0.00462 1.36163
H18 H 0.20789 0.21430 1.36897
H19 H 0.07712 0.14717 1.46861
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cl2 C1 1.721 1_555 1_555
C1 C2 1.385 1_555 1_555
C2 C3 1.386 1_555 1_555
C3 C4 1.386 1_555 1_555
C4 C5 1.386 1_555 1_555
C5 C6 1.386 1_555 1_555
C6 C1 1.386 1_555 1_555
C7 C5 1.475 1_555 1_555
C8 C7 1.509 1_555 1_555
C9 C8 1.531 1_555 1_555
O1 C7 1.209 1_555 1_555
N1 C8 1.471 1_555 1_555
C10 N1 1.475 1_555 1_555
C11 C10 1.530 1_555 1_555
C12 C10 1.531 1_555 1_555
C13 C10 1.527 1_555 1_555
H1 N1 1.013 1_555 1_555
H2 N1 1.011 1_555 1_555
H3 C2 1.112 1_555 1_555
H4 C3 1.111 1_555 1_555
H5 C4 1.109 1_555 1_555
H6 C6 1.111 1_555 1_555
H7 C8 1.112 1_555 1_555
H8 C9 1.112 1_555 1_555
H9 C9 1.112 1_555 1_555
H10 C9 1.112 1_555 1_555
H11 C11 1.111 1_555 1_555
H12 C11 1.111 1_555 1_555
H13 C11 1.110 1_555 1_555
H14 C12 1.110 1_555 1_555
H15 C12 1.111 1_555 1_555
H16 C12 1.109 1_555 1_555
H17 C13 1.111 1_555 1_555
H18 C13 1.112 1_555 1_555
H19 C13 1.111 1_555 1_555
#END

data_CSD_CIF_LAWXUD
_audit_creation_date 2006-03-20
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD LAWXUD
_database_code_depnum_ccdc_archive 'CCDC 289398'
_database_code_depnum_ccdc_journal 1135/215
_chemical_formula_sum 'C21 H18 Cl1 N5'
_chemical_formula_moiety
;
C19 H15 N4 1+,Cl1 1-,C2 H3 N1
;
_journal_coden_Cambridge 1135
_journal_year 2005
_journal_page_first 237
_journal_name_full 'Mendeleev Commun. '
loop_
_publ_author_name
"D.G.Golovanov"
"D.S.Perekalin"
"A.A.Yakovenko"
"M.Yu.Antipin"
"K.A.Lyssenko"
_chemical_name_systematic
;
2,3,5-Triphenyltetrazolium chloride acetonitrile solvate
;
_cell_volume   1912.347
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.306
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 120
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.046
_refine_ls_wR_factor_gt 0.046
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 12.252(2)
_cell_length_b 12.3931(18)
_cell_length_c 12.741(2)
_cell_angle_alpha 90
_cell_angle_beta 98.698(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.76827(3) 0.72744(3) 0.18355(3)
N1 N 0.69149(9) 0.48676(9) 0.23864(9)
N2 N 0.69914(9) 0.45923(9) 0.14076(9)
N3 N 0.79097(9) 0.48605(9) 0.29763(9)
N4 N 0.86617(9) 0.45713(9) 0.24038(9)
C1 C 0.80812(11) 0.44105(11) 0.14331(10)
C2 C 0.79939(11) 0.41536(12) -0.05038(11)
H1 H 0.72680 0.43990 -0.06060
C3 C 0.53617(12) 0.60642(12) 0.24696(12)
H2 H 0.56520 0.65470 0.20260
C4 C 0.85842(11) 0.40791(11) 0.05165(10)
C5 C 0.58929(11) 0.51043(11) 0.27768(10)
C6 C 1.01641(12) 0.34199(12) -0.02044(11)
H3 H 1.08900 0.31740 -0.01060
C7 C 0.96728(12) 0.37102(12) 0.06642(11)
H4 H 1.00680 0.36590 0.13450
C8 C 0.81451(11) 0.51316(11) 0.40898(10)
C9 C 0.86544(12) 0.43520(12) 0.47650(11)
H5 H 0.88080 0.36720 0.45160
C10 C 0.54953(12) 0.43516(12) 0.34214(12)
H6 H 0.58730 0.37120 0.36050
C11 C 0.89292(12) 0.46207(13) 0.58311(11)
H7 H 0.92880 0.41210 0.63080
C12 C 0.78900(12) 0.61538(13) 0.44108(12)
H8 H 0.75580 0.66620 0.39280
C13 C 0.84938(12) 0.38592(12) -0.13668(11)
H9 H 0.81010 0.39060 -0.20490
C14 C 0.95756(12) 0.34952(12) -0.12186(11)
H10 H 0.99070 0.33010 -0.18010
C15 C 0.39647(12) 0.55460(14) 0.35054(13)
H11 H 0.33110 0.57010 0.37620
C16 C 0.86700(13) 0.56290(14) 0.61837(12)
H12 H 0.88470 0.57980 0.69000
C17 C 0.32911(15) 0.32701(13) 0.13026(14)
C18 C 0.43794(12) 0.62786(13) 0.28484(13)
H13 H 0.40000 0.69160 0.26600
C19 C 0.45083(13) 0.45862(14) 0.37863(13)
H14 H 0.42130 0.40970 0.42200
C20 C 0.81521(14) 0.63898(14) 0.54880(13)
H15 H 0.79780 0.70630 0.57400
N5 N 0.25902(14) 0.30991(14) 0.17656(14)
C21 C 0.41764(18) 0.34928(18) 0.06894(17)
H16 H 0.4415(19) 0.424(2) 0.0810(18)
H17 H 0.4774(19) 0.3035(19) 0.0903(18)
H18 H 0.385(2) 0.339(2) -0.007(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
N1 N2 1.310 1_555 1_555
N2 C1 1.350 1_555 1_555
N3 N1 1.332 1_555 1_555
N4 N3 1.309 1_555 1_555
C1 N4 1.345 1_555 1_555
C2 H1 0.930 1_555 1_555
C3 H2 0.930 1_555 1_555
C4 C1 1.459 1_555 1_555
C5 N1 1.446 1_555 1_555
C6 H3 0.931 1_555 1_555
C7 C4 1.395 1_555 1_555
H4 C7 0.929 1_555 1_555
C8 N3 1.444 1_555 1_555
C9 C8 1.379 1_555 1_555
H5 C9 0.930 1_555 1_555
C10 C5 1.379 1_555 1_555
H6 C10 0.930 1_555 1_555
C11 C9 1.390 1_555 1_555
H7 C11 0.930 1_555 1_555
C12 C8 1.381 1_555 1_555
H8 C12 0.930 1_555 1_555
C13 C2 1.386 1_555 1_555
H9 C13 0.929 1_555 1_555
C14 C6 1.384 1_555 1_555
H10 C14 0.930 1_555 1_555
C15 H11 0.930 1_555 1_555
C16 C11 1.381 1_555 1_555
H12 C16 0.929 1_555 1_555
C17 N5 1.133 1_555 1_555
C18 C3 1.388 1_555 1_555
H13 C18 0.929 1_555 1_555
C19 C10 1.390 1_555 1_555
H14 C19 0.930 1_555 1_555
C20 C12 1.392 1_555 1_555
H15 C20 0.930 1_555 1_555
C21 C17 1.456 1_555 1_555
H16 C21 0.976 1_555 1_555
H17 C21 0.934 1_555 1_555
H18 C21 0.998 1_555 1_555
C2 C4 1.392 1_555 1_555
C3 C5 1.384 1_555 1_555
C6 C7 1.385 1_555 1_555
C13 C14 1.386 1_555 1_555
C15 C18 1.383 1_555 1_555
C15 C19 1.384 1_555 1_555
C16 C20 1.381 1_555 1_555
#END

data_CSD_CIF_LIFGIQ
_audit_creation_date 2000-04-27
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD LIFGIQ
_database_code_depnum_ccdc_archive 'CCDC 138795'
_chemical_formula_sum 'C31.5 H53.5 As6 Cl2 N0.5 O1.5 Ru1'
_chemical_formula_moiety
;
C30 H48 As6 Ru1 2+,2(Cl1 1-),0.5(C3 H7 N1 O1),H2 O1
;
_journal_coden_Cambridge 1295
_journal_volume 2
_journal_year 1999
_journal_page_first 524
_journal_name_full 'Inorg.Chem.Commun. '
loop_
_publ_author_name
"A.A.La Pensee"
"S.J.Higgins"
"C.A.Stuart"
"J.F.Bickley"
_chemical_name_systematic
;
tris(1,2-bis(Dimethylarsino)benzene)-ruthenium dichloride dimethyl formamide 
solvate monohydrate
;
_cell_volume   3983.535
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.81
_exptl_crystal_description 'cubic plate'
_exptl_crystal_preparation 'dimethyl formamide/diethyl ether'
_diffrn_ambient_temperature 213
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0481
_refine_ls_wR_factor_gt 0.0481
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 11.6861(16)
_cell_length_b 16.900(2)
_cell_length_c 20.774(3)
_cell_angle_alpha 94.833(17)
_cell_angle_beta 102.402(16)
_cell_angle_gamma 92.756(17)
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
As 1.21
Cl 0.99
N 0.68
O 0.68
Ru 1.40
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ru1 Ru 0.07433(8) 0.65254(5) 0.24795(4)
As1 As 0.1234(1) 0.78521(6) 0.31035(5)
As2 As -0.03982(10) 0.63163(6) 0.33158(5)
C1 C 0.2745(10) 0.8215(7) 0.3668(6)
H1 H 0.33470 0.81810 0.34120
H2 H 0.29230 0.78830 0.40300
H3 H 0.27210 0.87630 0.38440
C2 C 0.0944(11) 0.8824(7) 0.2674(6)
H4 H 0.01930 0.87570 0.23600
H5 H 0.15630 0.89370 0.24430
H6 H 0.09330 0.92620 0.30050
C3 C 0.0230(9) 0.7977(6) 0.3733(5)
C4 C 0.0188(9) 0.8716(6) 0.4102(5)
H7 H 0.06420 0.91680 0.40420
C5 C -0.0519(11) 0.8762(7) 0.4543(5)
H8 H -0.05460 0.92510 0.47900
C6 C -0.1211(10) 0.8097(7) 0.4641(5)
H9 H -0.16850 0.81380 0.49530
C7 C -0.1183(10) 0.7392(7) 0.4278(5)
H10 H -0.16500 0.69470 0.43380
C8 C -0.0471(10) 0.7319(6) 0.3820(5)
C9 C 0.0112(12) 0.5648(7) 0.4023(6)
H11 H 0.01790 0.51120 0.38350
H12 H -0.04580 0.56380 0.43000
H13 H 0.08690 0.58600 0.42880
C10 C -0.2022(11) 0.5943(7) 0.3059(6)
H14 H -0.20970 0.54300 0.28010
H15 H -0.24600 0.63210 0.27940
H16 H -0.23330 0.58900 0.34520
As3 As -0.00681(10) 0.52571(6) 0.18461(5)
As4 As -0.08949(10) 0.70808(6) 0.17553(5)
C11 C -0.0726(11) 0.4391(7) 0.2258(6)
H17 H -0.01260 0.42290 0.26130
H18 H -0.09970 0.39420 0.19290
H19 H -0.13810 0.45740 0.24360
C12 C 0.0845(12) 0.4635(7) 0.1347(7)
H20 H 0.15640 0.45090 0.16410
H21 H 0.10370 0.49370 0.10030
H22 H 0.03950 0.41460 0.11470
C13 C -0.1445(10) 0.5440(7) 0.1185(5)
C14 C -0.2104(11) 0.4838(7) 0.0748(6)
H23 H -0.18760 0.43130 0.07640
C15 C -0.3092(11) 0.4996(8) 0.0287(6)
H24 H -0.35200 0.45820 -0.00100
C16 C -0.3449(11) 0.5764(7) 0.0263(5)
H25 H -0.41240 0.58700 -0.00470
C17 C -0.2817(10) 0.6372(7) 0.0693(5)
H26 H -0.30640 0.68920 0.06690
C18 C -0.1806(9) 0.6234(6) 0.1167(5)
C19 C -0.2081(11) 0.7601(7) 0.2123(6)
H27 H -0.17150 0.80470 0.24360
H28 H -0.24700 0.72250 0.23470
H29 H -0.26540 0.77920 0.17690
C20 C -0.0695(10) 0.7812(7) 0.1115(5)
H30 H -0.02330 0.82870 0.13410
H31 H -0.14580 0.79560 0.08850
H32 H -0.02920 0.75600 0.07980
As5 As 0.24184(10) 0.58386(6) 0.30494(5)
As6 As 0.19837(10) 0.67542(6) 0.16975(5)
C21 C 0.3450(13) 0.6240(8) 0.3876(6)
H33 H 0.30010 0.63050 0.42160
H34 H 0.38250 0.67500 0.38280
H35 H 0.40450 0.58670 0.40000
C22 C 0.2239(11) 0.4716(7) 0.3217(6)
H36 H 0.16970 0.46600 0.35070
H37 H 0.29960 0.45400 0.34250
H38 H 0.19340 0.43930 0.28010
C23 C 0.3491(11) 0.5755(7) 0.2481(5)
C24 C 0.4502(10) 0.5283(7) 0.2634(6)
H39 H 0.46430 0.50260 0.30250
C25 C 0.5244(10) 0.5212(7) 0.2217(6)
H40 H 0.58800 0.48900 0.23190
C26 C 0.5092(11) 0.5602(7) 0.1640(6)
H41 H 0.56250 0.55510 0.13600
C27 C 0.414(1) 0.6067(7) 0.1488(5)
H42 H 0.40220 0.63300 0.11000
C28 C 0.3358(10) 0.6145(6) 0.1907(5)
C29 C 0.2722(10) 0.7787(7) 0.1660(6)
H43 H 0.21240 0.81630 0.15540
H44 H 0.31790 0.77550 0.13220
H45 H 0.32350 0.79620 0.20860
C30 C 0.1394(11) 0.6448(8) 0.0770(5)
H46 H 0.09950 0.59210 0.07100
H47 H 0.20420 0.64410 0.05470
H48 H 0.08470 0.68260 0.05860
Ru2 Ru 0.62858(7) 0.14010(5) 0.28394(4)
As7 As 0.59148(10) 0.01000(6) 0.22094(5)
As8 As 0.64623(10) 0.06378(6) 0.37968(5)
C31 C 0.4504(10) -0.0170(7) 0.1535(6)
H49 H 0.38290 -0.00060 0.17020
H50 H 0.44230 -0.07410 0.14160
H51 H 0.45500 0.01010 0.11470
C32 C 0.7079(10) -0.0273(7) 0.1751(5)
H52 H 0.78510 -0.01790 0.20420
H53 H 0.70530 0.00100 0.13610
H54 H 0.69200 -0.08390 0.16180
C33 C 0.5889(10) -0.0718(6) 0.2817(6)
C34 C 0.5626(10) -0.1525(6) 0.2578(6)
H55 H 0.54200 -0.16810 0.21210
C35 C 0.5679(11) -0.2092(7) 0.3037(6)
H56 H 0.55250 -0.26340 0.28850
C36 C 0.595(1) -0.1867(7) 0.3699(6)
H57 H 0.59610 -0.22570 0.39970
C37 C 0.6209(10) -0.1079(7) 0.3944(6)
H58 H 0.64120 -0.09360 0.44030
C38 C 0.6165(9) -0.0482(6) 0.3490(6)
C39 C 0.5411(10) 0.0724(7) 0.4390(6)
H59 H 0.46080 0.06940 0.41370
H60 H 0.55830 0.12300 0.46610
H61 H 0.55120 0.02930 0.46730
C40 C 0.7943(11) 0.0700(7) 0.4425(5)
H62 H 0.85750 0.06660 0.41910
H63 H 0.79580 0.02640 0.47020
H64 H 0.80420 0.12030 0.47010
As9 As 0.42132(9) 0.15409(6) 0.28086(5)
As10 As 0.58808(9) 0.20436(6) 0.18030(5)
C41 C 0.3135(10) 0.0604(7) 0.2730(6)
H65 H 0.32920 0.02090 0.23990
H66 H 0.23330 0.07540 0.25990
H67 H 0.32430 0.03830 0.31540
C42 C 0.3704(10) 0.2190(8) 0.3485(6)
H68 H 0.39870 0.19910 0.39110
H69 H 0.28530 0.21720 0.33880
H70 H 0.40150 0.27350 0.34980
C43 C 0.3533(9) 0.2056(6) 0.2030(5)
C44 C 0.2362(10) 0.2216(8) 0.1896(6)
H71 H 0.18910 0.20760 0.21890
C45 C 0.1863(11) 0.2582(8) 0.1333(6)
H72 H 0.10620 0.26810 0.12400
C46 C 0.2571(12) 0.2792(8) 0.0921(7)
H73 H 0.22470 0.30560 0.05500
C47 C 0.3741(11) 0.2632(7) 0.1027(6)
H74 H 0.41900 0.27590 0.07200
C48 C 0.426(1) 0.2272(6) 0.1607(5)
C49 C 0.6034(10) 0.1497(7) 0.0986(5)
H75 H 0.68350 0.13480 0.10240
H76 H 0.58410 0.18430 0.06340
H77 H 0.55030 0.10220 0.08840
C50 C 0.6632(12) 0.3067(7) 0.1718(6)
H78 H 0.66320 0.34280 0.21060
H79 H 0.62040 0.32850 0.13260
H80 H 0.74340 0.29990 0.16780
As11 As 0.83850(9) 0.13786(6) 0.28594(5)
As12 As 0.68757(9) 0.26441(6) 0.35487(5)
C51 C 0.9298(10) 0.0488(7) 0.3130(6)
H81 H 0.89510 0.00080 0.28550
H82 H 0.93020 0.04210 0.35890
H83 H 1.00970 0.05900 0.30810
C52 C 0.8995(10) 0.1581(7) 0.2098(6)
H84 H 0.86590 0.11790 0.17360
H85 H 0.98420 0.15630 0.22050
H86 H 0.87910 0.21020 0.19670
C53 C 0.9218(9) 0.2258(6) 0.3458(5)
C54 C 1.0452(10) 0.2362(6) 0.3617(5)
H87 H 1.09050 0.19760 0.34600
C55 C 1.0984(10) 0.3029(7) 0.4003(6)
H88 H 1.18090 0.30950 0.41040
C56 C 1.0369(11) 0.3602(6) 0.4248(5)
H89 H 1.07630 0.40540 0.45120
C57 C 0.9155(11) 0.3509(7) 0.4101(5)
H90 H 0.87200 0.38980 0.42700
C58 C 0.8574(10) 0.2843(6) 0.3704(5)
C59 C 0.6707(10) 0.2770(7) 0.4464(5)
H91 H 0.58850 0.26860 0.44750
H92 H 0.69970 0.33020 0.46590
H93 H 0.71560 0.23830 0.47120
C60 C 0.6298(12) 0.3652(7) 0.3283(6)
H94 H 0.54470 0.36150 0.31900
H95 H 0.65620 0.37760 0.28880
H96 H 0.65980 0.40700 0.36370
Cl1 Cl 0.7767(3) -0.04778(18) 0.57735(13)
Cl2 Cl -0.1192(3) 0.2719(2) 0.07381(15)
Cl3 Cl 0.7174(3) 0.5104(2) 0.47517(18)
Cl4 Cl 0.5617(4) -0.1865(2) 0.06913(17)
O1 O -0.3727(9) 0.3148(6) 0.0000(5)
H97 H -0.337(7) 0.288(4) -0.020(4)
H98 H -0.404(7) 0.327(5) 0.029(3)
O2 O 0.4592(11) 0.4190(7) 0.4335(6)
H99 H 0.443(7) 0.392(4) 0.459(3)
H100 H 0.494(6) 0.457(3) 0.426(4)
O3 O 0.0964(14) -0.0378(9) 0.1269(7)
N1 N 0.1602(12) -0.0010(8) 0.0379(7)
C61 C 0.121(3) 0.0206(17) 0.0905(14)
H101 H 0.04880 0.04810 0.07640
H102? H 0.17860 0.05920 0.11910
C62 C 0.179(2) -0.0800(16) 0.0195(13)
H103 H 0.21000 -0.08260 -0.02040
H104 H 0.10580 -0.11230 0.01140
H105 H 0.23550 -0.10000 0.05490
C63 C 0.195(2) 0.0592(16) -0.0007(13)
H106 H 0.22280 0.03390 -0.03770
H107 H 0.25790 0.09450 0.02680
H108 H 0.12860 0.08960 -0.01730
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 As1 2.471 1_555 1_555
As1 C1 1.938 1_555 1_555
As2 Ru1 2.445 1_555 1_555
C1 H1 0.970 1_555 1_555
H2 C1 0.969 1_555 1_555
H3 C1 0.971 1_555 1_555
C2 As1 1.944 1_555 1_555
H4 C2 0.970 1_555 1_555
H5 C2 0.970 1_555 1_555
H6 C2 0.969 1_555 1_555
C3 As1 1.941 1_555 1_555
C4 C3 1.418 1_555 1_555
H7 C4 0.941 1_555 1_555
C5 C4 1.359 1_555 1_555
H8 C5 0.941 1_555 1_555
C6 C5 1.407 1_555 1_555
H9 C6 0.939 1_555 1_555
C7 C6 1.361 1_555 1_555
H10 C7 0.940 1_555 1_555
C8 As2 1.931 1_555 1_555
C9 As2 1.938 1_555 1_555
H11 C9 0.969 1_555 1_555
H12 C9 0.970 1_555 1_555
H13 C9 0.970 1_555 1_555
C10 As2 1.917 1_555 1_555
H14 C10 0.970 1_555 1_555
H15 C10 0.971 1_555 1_555
H16 C10 0.971 1_555 1_555
As3 Ru1 2.453 1_555 1_555
As4 Ru1 2.446 1_555 1_555
C11 As3 1.962 1_555 1_555
H17 C11 0.970 1_555 1_555
H18 C11 0.969 1_555 1_555
H19 C11 0.971 1_555 1_555
C12 As3 1.928 1_555 1_555
H20 C12 0.971 1_555 1_555
H21 C12 0.970 1_555 1_555
H22 C12 0.969 1_555 1_555
C13 As3 1.934 1_555 1_555
C14 C13 1.386 1_555 1_555
H23 C14 0.940 1_555 1_555
C15 C14 1.385 1_555 1_555
H24 C15 0.939 1_555 1_555
C16 C15 1.384 1_555 1_555
H25 C16 0.940 1_555 1_555
C17 C16 1.374 1_555 1_555
H26 C17 0.940 1_555 1_555
C18 As4 1.917 1_555 1_555
C19 As4 1.933 1_555 1_555
H27 C19 0.970 1_555 1_555
H28 C19 0.969 1_555 1_555
H29 C19 0.971 1_555 1_555
C20 As4 1.932 1_555 1_555
H30 C20 0.971 1_555 1_555
H31 C20 0.970 1_555 1_555
H32 C20 0.971 1_555 1_555
As5 Ru1 2.457 1_555 1_555
As6 Ru1 2.440 1_555 1_555
C21 As5 1.923 1_555 1_555
H33 C21 0.968 1_555 1_555
H34 C21 0.970 1_555 1_555
H35 C21 0.969 1_555 1_555
C22 As5 1.967 1_555 1_555
H36 C22 0.970 1_555 1_555
H37 C22 0.970 1_555 1_555
H38 C22 0.970 1_555 1_555
C23 As5 1.900 1_555 1_555
C24 C23 1.451 1_555 1_555
H39 C24 0.940 1_555 1_555
C25 C24 1.353 1_555 1_555
H40 C25 0.940 1_555 1_555
C26 C25 1.398 1_555 1_555
H41 C26 0.941 1_555 1_555
C27 C26 1.389 1_555 1_555
H42 C27 0.941 1_555 1_555
C28 As6 1.940 1_555 1_555
C29 As6 1.925 1_555 1_555
H43 C29 0.970 1_555 1_555
H44 C29 0.969 1_555 1_555
H45 C29 0.970 1_555 1_555
C30 As6 1.919 1_555 1_555
H46 C30 0.971 1_555 1_555
H47 C30 0.969 1_555 1_555
H48 C30 0.969 1_555 1_555
Ru2 As7 2.432 1_555 1_555
As7 C31 1.928 1_555 1_555
As8 Ru2 2.438 1_555 1_555
C31 H49 0.970 1_555 1_555
H50 C31 0.971 1_555 1_555
H51 C31 0.970 1_555 1_555
C32 As7 1.922 1_555 1_555
H52 C32 0.970 1_555 1_555
H53 C32 0.971 1_555 1_555
H54 C32 0.971 1_555 1_555
C33 As7 1.952 1_555 1_555
C34 C33 1.407 1_555 1_555
H55 C34 0.939 1_555 1_555
C35 C34 1.402 1_555 1_555
H56 C35 0.939 1_555 1_555
C36 C35 1.360 1_555 1_555
H57 C36 0.940 1_555 1_555
C37 C36 1.380 1_555 1_555
H58 C37 0.939 1_555 1_555
C38 As8 1.936 1_555 1_555
C39 As8 1.920 1_555 1_555
H59 C39 0.969 1_555 1_555
H60 C39 0.971 1_555 1_555
H61 C39 0.970 1_555 1_555
C40 As8 1.923 1_555 1_555
H62 C40 0.969 1_555 1_555
H63 C40 0.971 1_555 1_555
H64 C40 0.972 1_555 1_555
As9 Ru2 2.433 1_555 1_555
As10 Ru2 2.459 1_555 1_555
C41 As9 1.949 1_555 1_555
H65 C41 0.970 1_555 1_555
H66 C41 0.970 1_555 1_555
H67 C41 0.971 1_555 1_555
C42 As9 1.922 1_555 1_555
H68 C42 0.970 1_555 1_555
H69 C42 0.970 1_555 1_555
H70 C42 0.970 1_555 1_555
C43 As9 1.938 1_555 1_555
C44 C43 1.381 1_555 1_555
H71 C44 0.941 1_555 1_555
C45 C44 1.398 1_555 1_555
H72 C45 0.940 1_555 1_555
C46 C45 1.368 1_555 1_555
H73 C46 0.941 1_555 1_555
C47 C46 1.381 1_555 1_555
H74 C47 0.940 1_555 1_555
C48 As10 1.915 1_555 1_555
C49 As10 1.910 1_555 1_555
H75 C49 0.970 1_555 1_555
H76 C49 0.970 1_555 1_555
H77 C49 0.970 1_555 1_555
C50 As10 1.940 1_555 1_555
H78 C50 0.969 1_555 1_555
H79 C50 0.971 1_555 1_555
H80 C50 0.970 1_555 1_555
As11 Ru2 2.447 1_555 1_555
As12 Ru2 2.442 1_555 1_555
C51 As11 1.939 1_555 1_555
H81 C51 0.969 1_555 1_555
H82 C51 0.969 1_555 1_555
H83 C51 0.970 1_555 1_555
C52 As11 1.918 1_555 1_555
H84 C52 0.971 1_555 1_555
H85 C52 0.969 1_555 1_555
H86 C52 0.969 1_555 1_555
C53 As11 1.932 1_555 1_555
C54 C53 1.407 1_555 1_555
H87 C54 0.940 1_555 1_555
C55 C54 1.366 1_555 1_555
H88 C55 0.941 1_555 1_555
C56 C55 1.362 1_555 1_555
H89 C56 0.940 1_555 1_555
C57 C56 1.384 1_555 1_555
H90 C57 0.940 1_555 1_555
C58 As12 1.949 1_555 1_555
C59 As12 1.948 1_555 1_555
H91 C59 0.970 1_555 1_555
H92 C59 0.968 1_555 1_555
H93 C59 0.971 1_555 1_555
C60 As12 1.942 1_555 1_555
H94 C60 0.969 1_555 1_555
H95 C60 0.972 1_555 1_555
H96 C60 0.970 1_555 1_555
O1 H97 0.783 1_555 1_555
H98 O1 0.788 1_555 1_555
O2 H99 0.775 1_555 1_555
H100 O2 0.788 1_555 1_555
O3 C61 1.349 1_555 1_555
N1 C61 1.304 1_555 1_555
C61 H101 0.984 1_555 1_555
C62 N1 1.398 1_555 1_555
H103 C62 0.972 1_555 1_555
H104 C62 0.967 1_555 1_555
H105 C62 0.973 1_555 1_555
C63 N1 1.443 1_555 1_555
H106 C63 0.972 1_555 1_555
H107 C63 0.971 1_555 1_555
H108 C63 0.969 1_555 1_555
C3 C8 1.396 1_555 1_555
C7 C8 1.394 1_555 1_555
C13 C18 1.427 1_555 1_555
C17 C18 1.409 1_555 1_555
C23 C28 1.394 1_555 1_555
C27 C28 1.394 1_555 1_555
C33 C38 1.385 1_555 1_555
C37 C38 1.433 1_555 1_555
C43 C48 1.404 1_555 1_555
C47 C48 1.426 1_555 1_555
C53 C58 1.399 1_555 1_555
C57 C58 1.392 1_555 1_555
#END

data_CSD_CIF_MALPAR
_audit_creation_date 2005-08-04
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD MALPAR
_database_code_depnum_ccdc_archive 'CCDC 269646'
_chemical_formula_sum 'C24 H18 Cl2 N4 O2'
_chemical_formula_moiety
;
C24 H14 N4 2+,2(Cl1 1-),2(H2 O1)
;
_journal_coden_Cambridge 9
_journal_volume 44
_journal_year 2005
_journal_page_first 2513
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"S.D.Bergman"
"I.Goldberg"
"A.Barbieri"
"M.Kol"
_chemical_name_systematic
;
Isoeilatin bis(hydrogen chloride) dihydrate
;
_cell_volume    512.464
_exptl_crystal_colour 'brown'
_exptl_crystal_density_diffrn 1.508
_exptl_crystal_description 'prisms'
_diffrn_ambient_temperature 110
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0439
_refine_ls_wR_factor_gt 0.0439
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 7.5880(3)
_cell_length_b 8.0250(3)
_cell_length_c 8.9980(4)
_cell_angle_alpha 81.321(3)
_cell_angle_beta 78.132(2)
_cell_angle_gamma 73.8420(18)
_cell_formula_units_Z 1
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.30753(8) 1.16846(7) 0.68592(6)
O1 O 0.2677(2) 0.9350(2) 0.46046(17)
H1 H 0.39070 0.89730 0.40940
H2 H 0.26760 1.01660 0.53390
N1 N 0.1927(2) 0.7645(2) 0.2029(2)
N2 N -0.0458(2) 0.8976(2) -0.26570(19)
H3 H -0.11990 0.98030 -0.34350
C1 C 0.2649(3) 0.5917(3) 0.1731(2)
C2 C 0.3545(3) 0.4775(3) 0.2856(3)
H4 H 0.36270 0.52010 0.37620
C3 C 0.4302(3) 0.3037(3) 0.2641(3)
H5 H 0.48930 0.22620 0.34050
C4 C 0.4201(3) 0.2413(3) 0.1297(3)
H6 H 0.47450 0.12180 0.11510
C5 C 0.3327(3) 0.3502(3) 0.0183(3)
H7 H 0.32690 0.30560 -0.07210
C6 C 0.2514(3) 0.5286(3) 0.0384(2)
C7 C 0.1545(3) 0.6488(3) -0.0716(2)
C8 C 0.1289(3) 0.6067(3) -0.2110(2)
H8 H 0.18070 0.49180 -0.24020
C9 C 0.0289(3) 0.7326(3) -0.3040(2)
H9 H 0.01160 0.70350 -0.39760
C10 C -0.0221(3) 0.9457(3) -0.1369(2)
C11 C 0.0780(3) 0.8235(3) -0.0369(2)
C12 C 0.1038(3) 0.8720(3) 0.1036(2)
N1A N -0.1927(2) 1.2355(2) -0.2029(2)
N2A N 0.0458(2) 1.1024(2) 0.26570(19)
H3A H 0.11990 1.01970 0.34350
C1A C -0.2649(3) 1.4083(3) -0.1731(2)
C2A C -0.3545(3) 1.5225(3) -0.2856(3)
H4A H -0.36270 1.47990 -0.37620
C3A C -0.4302(3) 1.6963(3) -0.2641(3)
H5A H -0.48930 1.77380 -0.34050
C4A C -0.4201(3) 1.7587(3) -0.1297(3)
H6A H -0.47450 1.87820 -0.11510
C5A C -0.3327(3) 1.6498(3) -0.0183(3)
H7A H -0.32690 1.69440 0.07210
C6A C -0.2514(3) 1.4714(3) -0.0384(2)
C7A C -0.1545(3) 1.3512(3) 0.0716(2)
C8A C -0.1289(3) 1.3933(3) 0.2110(2)
H8A H -0.18070 1.50820 0.24020
C9A C -0.0289(3) 1.2674(3) 0.3040(2)
H9A H -0.01160 1.29650 0.39760
C10A C 0.0221(3) 1.0543(3) 0.1369(2)
C11A C -0.0780(3) 1.1765(3) 0.0369(2)
C12A C -0.1038(3) 1.1280(3) -0.1036(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 H1 0.939 1_555 1_555
H2 O1 0.998 1_555 1_555
N1 C1 1.387 1_555 1_555
N2 H3 1.030 1_555 1_555
C1 C2 1.408 1_555 1_555
C2 H4 0.950 1_555 1_555
C3 C2 1.379 1_555 1_555
H5 C3 0.950 1_555 1_555
C4 C3 1.400 1_555 1_555
H6 C4 0.950 1_555 1_555
C5 C4 1.377 1_555 1_555
H7 C5 0.950 1_555 1_555
C6 C1 1.415 1_555 1_555
C7 C6 1.438 1_555 1_555
C8 C7 1.411 1_555 1_555
H8 C8 0.950 1_555 1_555
C9 N2 1.354 1_555 1_555
H9 C9 0.950 1_555 1_555
C10 N2 1.336 1_555 1_555
C11 C7 1.416 1_555 1_555
C12 N1 1.300 1_555 1_555
N1A C1A 1.387 1_555 1_555
N2A H3A 1.030 1_555 1_555
C1A C2A 1.408 1_555 1_555
C2A H4A 0.950 1_555 1_555
C3A C2A 1.379 1_555 1_555
H5A C3A 0.950 1_555 1_555
C4A C3A 1.400 1_555 1_555
H6A C4A 0.950 1_555 1_555
C5A C4A 1.377 1_555 1_555
H7A C5A 0.950 1_555 1_555
C6A C1A 1.415 1_555 1_555
C7A C6A 1.438 1_555 1_555
C8A C7A 1.411 1_555 1_555
H8A C8A 0.950 1_555 1_555
C9A N2A 1.354 1_555 1_555
H9A C9A 0.950 1_555 1_555
C10A C12 1.472 1_555 1_555
C11A C7A 1.416 1_555 1_555
C12A C10 1.472 1_555 1_555
C5 C6 1.415 1_555 1_555
C8 C9 1.370 1_555 1_555
C10 C11 1.396 1_555 1_555
C11 C12 1.442 1_555 1_555
N1A C12A 1.300 1_555 1_555
N2A C10A 1.336 1_555 1_555
C5A C6A 1.415 1_555 1_555
C8A C9A 1.370 1_555 1_555
C10A C11A 1.396 1_555 1_555
C11A C12A 1.442 1_555 1_555
#END

data_CSD_CIF_MIJNOJ
_audit_creation_date 2007-12-05
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD MIJNOJ
_database_code_depnum_ccdc_archive 'CCDC 644036'
_chemical_formula_sum 'C26 H28 Cl2 N2 O1 Ru1'
_chemical_formula_moiety
;
C26 H28 Cl1 N2 O1 Ru1 1+,Cl1 1-
;
_journal_coden_Cambridge 36
_journal_volume 692
_journal_year 2007
_journal_page_first 4346
_journal_name_full 'J.Organomet.Chem. '
loop_
_publ_author_name
"J.A.Cabeza"
"I.da Silva"
"I.del Rio"
"R.A.Gossage"
"L.Martinez-Mendez"
"D.Miguel"
_chemical_name_systematic
;
(η⁶-4-Isopropyltoluene)-((3aR,8aS)-2-(2-aminophenyl)-8,8a-dihydro-3aH-inden
o[1,2-d](1,3)-oxazole-N,N')-chloro-ruthenium chloride
;
_chemical_name_common
;
(eta$6!-p-Cymene)-((3aR,8aS)-2-(2-aminophenyl)-8,8a-dihydro-3aH-indeno[1,2-d](
1,3)-oxazole-N,N')-chloro-ruthenium chloride
;
_cell_volume   1182.346
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.563
_exptl_special_details
;
Absolute configuration

;
_exptl_crystal_description 'prism'
_exptl_crystal_preparation 'dichloromethane'
_diffrn_ambient_temperature 299
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0446
_refine_ls_wR_factor_gt 0.0446
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a 12.638(8)
_cell_length_b 8.231(5)
_cell_length_c 12.893(8)
_cell_angle_alpha 90
_cell_angle_beta 118.167(9)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
Ru 1.40
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.6576(7) 0.6507(9) 0.4764(7)
C2 C 0.4699(6) 0.5588(10) 0.4139(7)
H1 H 0.44040 0.45310 0.42410
C3 C 0.5024(6) 0.5514(9) 0.3127(6)
H2 H 0.51150 0.43890 0.29320
C4 C 0.3738(7) 0.6877(12) 0.3825(6)
H3 H 0.40790 0.78840 0.42390
H4 H 0.31170 0.65160 0.40120
C5 C 0.3245(6) 0.7085(16) 0.2506(6)
C6 C 0.2209(7) 0.7873(10) 0.1727(8)
H5 H 0.17330 0.84090 0.19900
C7 C 0.1898(8) 0.7845(12) 0.0555(8)
H6 H 0.11870 0.83400 0.00190
C8 C 0.2613(7) 0.7103(15) 0.0149(6)
H7 H 0.23940 0.71300 -0.06490
C9 C 0.3654(8) 0.6319(10) 0.0930(7)
H8 H 0.41340 0.57920 0.06670
C10 C 0.3968(6) 0.6336(9) 0.2120(7)
C11 C 0.7735(5) 0.7152(14) 0.5627(5)
C12 C 0.8711(5) 0.7155(14) 0.5411(5)
C13 C 0.9776(7) 0.7863(9) 0.6201(7)
H9 H 1.04260 0.78690 0.60490
C14 C 0.9882(8) 0.8572(10) 0.7227(7)
H10 H 1.05930 0.90770 0.77510
C15 C 0.8911(8) 0.8516(11) 0.7460(7)
H11 H 0.89790 0.89740 0.81480
C16 C 0.7870(7) 0.7797(9) 0.6689(7)
H12 H 0.72380 0.77310 0.68660
C17 C 0.7410(7) 0.8037(10) 0.1244(7)
C18 C 0.6153(7) 0.815(1) 0.0934(6)
H13 H 0.55840 0.74280 0.03190
C19 C 0.5765(7) 0.8988(9) 0.1622(7)
H14 H 0.49350 0.88280 0.14680
C20 C 0.6572(8) 0.9799(9) 0.2675(7)
C21 C 0.7805(8) 0.9675(10) 0.3014(7)
H15 H 0.83910 1.00120 0.38100
C22 C 0.8221(8) 0.8879(10) 0.2295(8)
H16 H 0.90810 0.86530 0.26290
C23 C 0.7829(7) 0.7072(17) 0.0527(7)
H17 H 0.78030 0.59350 0.07400
C24 C 0.9117(8) 0.738(2) 0.0822(8)
H18 H 0.93380 0.66570 0.03690
H19 H 0.96280 0.71810 0.16450
H20 H 0.92070 0.84810 0.06400
C25 C 0.7021(8) 0.7155(18) -0.0791(7)
H21 H 0.72070 0.81130 -0.10990
H22 H 0.61980 0.71950 -0.09530
H23 H 0.71450 0.62110 -0.11570
C26 C 0.6148(8) 1.0609(10) 0.3445(8)
H24 H 0.60670 1.17550 0.32870
H25 H 0.67190 1.04280 0.42550
H26 H 0.53840 1.01660 0.32900
N1 N 0.6184(5) 0.6398(7) 0.3634(5)
N2 N 0.8609(5) 0.6407(7) 0.4355(5)
H27 H 0.85470 0.53250 0.44130
H28 H 0.92910 0.65970 0.43160
Cl1 Cl 0.6927(2) 0.4424(2) 0.21031(19)
Cl2 Cl 0.11318(19) 0.7795(2) 0.43614(19)
Ru1 Ru 0.71150(5) 0.72222(7) 0.27394(5)
O1 O 0.5824(4) 0.5987(7) 0.5168(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 C11 1.458 1_555 1_555
C2 H1 0.980 1_555 1_555
C3 C2 1.543 1_555 1_555
H2 C3 0.980 1_555 1_555
C4 C2 1.517 1_555 1_555
H3 C4 0.970 1_555 1_555
H4 C4 0.970 1_555 1_555
C5 C4 1.520 1_555 1_555
C6 C5 1.379 1_555 1_555
H5 C6 0.930 1_555 1_555
C7 C6 1.370 1_555 1_555
H6 C7 0.930 1_555 1_555
C8 C7 1.382 1_555 1_555
H7 C8 0.931 1_555 1_555
C9 C8 1.382 1_555 1_555
H8 C9 0.930 1_555 1_555
C10 C3 1.513 1_555 1_555
C11 C12 1.387 1_555 1_555
C12 C13 1.376 1_555 1_555
C13 H9 0.930 1_555 1_555
C14 C13 1.393 1_555 1_555
H10 C14 0.929 1_555 1_555
C15 C14 1.395 1_555 1_555
H11 C15 0.930 1_555 1_555
C16 C11 1.402 1_555 1_555
H12 C16 0.930 1_555 1_555
C17 C18 1.447 1_555 1_555
C18 H13 0.980 1_555 1_555
C19 C18 1.383 1_555 1_555
H14 C19 0.980 1_555 1_555
C20 C19 1.422 1_555 1_555
C21 C20 1.409 1_555 1_555
H15 C21 0.980 1_555 1_555
C22 C17 1.434 1_555 1_555
H16 C22 0.980 1_555 1_555
C23 C17 1.493 1_555 1_555
H17 C23 0.980 1_555 1_555
C24 C23 1.508 1_555 1_555
H18 C24 0.963 1_555 1_555
H19 C24 0.961 1_555 1_555
H20 C24 0.956 1_555 1_555
C25 C23 1.516 1_555 1_555
H21 C25 0.961 1_555 1_555
H22 C25 0.960 1_555 1_555
H23 C25 0.960 1_555 1_555
C26 C20 1.490 1_555 1_555
H24 C26 0.960 1_555 1_555
H25 C26 0.960 1_555 1_555
H26 C26 0.961 1_555 1_555
N1 C1 1.302 1_555 1_555
N2 C12 1.443 1_555 1_555
H27 N2 0.900 1_555 1_555
H28 N2 0.900 1_555 1_555
Cl1 Ru1 2.419 1_555 1_555
Ru1 C17 2.233 1_555 1_555
O1 C1 1.351 1_555 1_555
C2 O1 1.452 1_555 1_555
C3 N1 1.484 1_555 1_555
C5 C10 1.375 1_555 1_555
C9 C10 1.392 1_555 1_555
C15 C16 1.354 1_555 1_555
C18 Ru1 2.193 1_555 1_555
C19 Ru1 2.186 1_555 1_555
C20 Ru1 2.219 1_555 1_555
C21 C22 1.423 1_555 1_555
C21 Ru1 2.161 1_555 1_555
C22 Ru1 2.213 1_555 1_555
N1 Ru1 2.111 1_555 1_555
N2 Ru1 2.154 1_555 1_555
#END

data_CSD_CIF_MOJXUE
_audit_creation_date 2002-09-26
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD MOJXUE
_database_code_depnum_ccdc_archive 'CCDC 1212963'
_chemical_formula_sum 'C52 H50 Cl6 N2 O1 P2 Pt1'
_chemical_formula_moiety
;
C50 H44 N2 P2 Pt1 2+,2(Cl1 1-),2(C1 H2 Cl2),H2 O1
;
_journal_coden_Cambridge 4
_journal_volume 123
_journal_year 2001
_journal_page_first 9478
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"J.J.Becker"
"P.S.White"
"M.R.Gagne"
_chemical_name_systematic
;
(2,2'-bis(Diphenylphosphino)-1,1'-biphenyl)-(1,2-diphenylethane-1,2-diamino)-p
latinum(ii) dichloride dichloromethane solvate monohydrate
;
_cell_volume   5035.838
_exptl_crystal_density_diffrn 1.568
_diffrn_ambient_temperature 173.15
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.031
_refine_ls_wR_factor_gt 0.031
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
_cell_length_a 14.9225(11)
_cell_length_b 15.4002(11)
_cell_length_c 21.9131(16)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
P 1.05
Pt 1.50
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pt1 Pt 0.68694(1) 0.777373(10) 0.917964(7)
P1 P 0.70084(7) 0.75111(7) 0.81644(5)
P2 P 0.66859(7) 0.91977(7) 0.89859(5)
N1 N 0.6980(3) 0.64483(24) 0.94241(16)
C1 C 0.6745(3) 0.6324(3) 1.00802(18)
C2 C 0.7124(3) 0.7098(3) 1.04384(19)
N2 N 0.6759(3) 0.78838(23) 1.01360(16)
C3 C 0.7070(3) 0.5451(3) 1.03252(19)
C4 C 0.6444(3) 0.4831(3) 1.05091(22)
C5 C 0.6722(4) 0.4041(3) 1.07456(25)
C6 C 0.7631(4) 0.3843(3) 1.0775(3)
C7 C 0.8246(4) 0.4443(3) 1.0578(3)
C8 C 0.7981(3) 0.5247(3) 1.03606(24)
C9 C 0.6904(3) 0.7058(3) 1.1114(18)
C10 C 0.7584(3) 0.6943(3) 1.15307(23)
C11 C 0.7399(4) 0.6880(4) 1.21483(24)
C12 C 0.6526(4) 0.6940(3) 1.23546(22)
C13 C 0.5850(3) 0.7067(4) 1.19402(24)
C14 C 0.6028(3) 0.7116(4) 1.13193(21)
C15 C 0.7757(3) 0.6606(3) 0.8025(2)
C16 C 0.8562(3) 0.6581(3) 0.83500(22)
C17 C 0.9210(3) 0.5969(4) 0.8186(3)
C18 C 0.9063(4) 0.5386(4) 0.7709(3)
C19 C 0.8279(4) 0.5415(4) 0.73966(24)
C20 C 0.7618(3) 0.6019(3) 0.75514(24)
C21 C 0.5954(3) 0.7262(3) 0.78004(20)
C22 C 0.5216(3) 0.7024(3) 0.81685(25)
C23 C 0.4415(4) 0.6812(4) 0.7880(3)
C24 C 0.4332(4) 0.6850(4) 0.7265(3)
C25 C 0.5059(4) 0.7088(4) 0.6894(3)
C26 C 0.5871(3) 0.7285(4) 0.71673(23)
C27 C 0.7502(3) 0.8357(3) 0.76823(18)
C28 C 0.8357(3) 0.8228(3) 0.74315(21)
C29 C 0.8731(3) 0.8838(4) 0.70386(24)
C30 C 0.8263(4) 0.9574(4) 0.68825(24)
C31 C 0.7409(3) 0.9703(3) 0.71228(25)
C32 C 0.7030(3) 0.9116(3) 0.7527(2)
C33 C 0.6102(3) 0.9317(3) 0.7754(2)
C34 C 0.5449(3) 0.9457(3) 0.73116(21)
C35 C 0.4575(3) 0.9638(3) 0.7480(3)
C36 C 0.4339(3) 0.9675(4) 0.80831(24)
C37 C 0.4989(3) 0.9567(3) 0.85272(22)
C38 C 0.5887(3) 0.9384(3) 0.83748(20)
C39 C 0.7723(3) 0.9733(3) 0.87804(20)
C40 C 0.7725(3) 1.0539(3) 0.8495(3)
C41 C 0.8534(4) 1.0943(4) 0.8364(3)
C42 C 0.9315(4) 1.0558(5) 0.8493(3)
C43 C 0.9328(4) 0.9755(4) 0.8758(4)
C44 C 0.8527(3) 0.9345(3) 0.8913(3)
C45 C 0.6238(2) 0.9817(3) 0.96237(21)
C46 C 0.6558(3) 1.0635(4) 0.9780(3)
C47 C 0.6117(4) 1.1118(4) 1.0237(3)
C48 C 0.5393(4) 1.0791(4) 1.05287(24)
C49 C 0.5077(4) 0.9968(4) 1.03933(23)
C50 C 0.5514(3) 0.9479(3) 0.99377(21)
H1 H 0.75900 0.62700 0.93700
H2 H 0.66000 0.61000 0.91700
H3 H 0.61000 0.63400 1.01100
H4 H 0.77600 0.71000 1.03900
H5 H 0.61400 0.79500 1.02500
H6 H 0.70900 0.83800 1.02700
H7 H 0.58200 0.49600 1.04800
H8 H 0.62800 0.36200 1.08800
H9 H 0.78200 0.32900 1.09400
H10 H 0.88700 0.42900 1.05900
H11 H 0.84200 0.56700 1.02400
H12 H 0.81900 0.69100 1.13900
H13 H 0.78700 0.67900 1.24400
H14 H 0.63900 0.68900 1.27800
H15 H 0.52400 0.71200 1.20800
H16 H 0.55500 0.72000 1.10300
H17 H 0.86600 0.69800 0.86800
H18 H 0.97700 0.59600 0.84000
H19 H 0.95100 0.49700 0.76000
H20 H 0.81800 0.50200 0.70700
H21 H 0.70600 0.60300 0.73300
H22 H 0.52800 0.70000 0.86000
H23 H 0.39100 0.66400 0.81300
H24 H 0.37700 0.67200 0.70800
H25 H 0.50000 0.71100 0.64600
H26 H 0.63800 0.74500 0.69200
H27 H 0.86800 0.77100 0.75300
H28 H 0.93200 0.87400 0.68800
H29 H 0.85300 1.00000 0.66100
H30 H 0.70700 1.02100 0.70000
H31 H 0.56100 0.94400 0.68900
H32 H 0.41300 0.97300 0.71700
H33 H 0.37300 0.97900 0.82000
H34 H 0.48300 0.96100 0.89500
H35 H 0.71700 1.08100 0.83900
H36 H 0.85300 1.15100 0.81900
H37 H 0.98700 1.08400 0.83900
H38 H 0.98900 0.94800 0.88300
H39 H 0.85300 0.87900 0.91100
H40 H 0.70700 1.08700 0.95700
H41 H 0.63400 1.16800 1.03500
H42 H 0.51000 1.11400 1.08300
H43 H 0.45700 0.97400 1.06100
H44 H 0.53200 0.89000 0.98500
Cl1 Cl 0.53250(12) 0.52476(9) 0.91059(7)
Cl2 Cl 0.93305(8) 0.73620(8) 0.97942(6)
C51 C 0.4069(4) 0.3734(4) 0.9841(3)
Cl3 Cl 0.4637(2) 0.27723(16) 0.99920(15)
Cl4 Cl 0.33467(10) 0.36282(11) 0.92132(8)
H45 H 0.45000 0.41800 0.97500
H46 H 0.37300 0.39100 1.01900
C52 C 0.7000(8) 0.3712(5) 0.9133(4)
Cl5 Cl 0.77840(19) 0.43594(13) 0.87384(10)
Cl6 Cl 0.71637(21) 0.26476(12) 0.90337(14)
H47 H 0.64000 0.38700 0.89900
H48 H 0.70600 0.38400 0.95500
O1 O 0.8377(4) 0.8855(4) 0.0540(3)
H49 H 0.88500 0.90800 0.08000
H50 H 0.83800 0.91600 0.01600
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt1 P1 2.271 1_555 1_555
P1 C15 1.812 1_555 1_555
P2 Pt1 2.250 1_555 1_555
N1 Pt1 2.117 1_555 1_555
C1 N1 1.492 1_555 1_555
C2 C1 1.535 1_555 1_555
N2 Pt1 2.109 1_555 1_555
C3 C1 1.527 1_555 1_555
C4 C3 1.395 1_555 1_555
C5 C4 1.386 1_555 1_555
C6 C5 1.392 1_555 1_555
C7 C6 1.372 1_555 1_555
C8 C3 1.397 1_555 1_555
C9 C2 1.518 1_555 1_555
C10 C9 1.377 1_555 1_555
C11 C10 1.385 1_555 1_555
C12 C11 1.382 1_555 1_555
C13 C12 1.371 1_555 1_555
C14 C9 1.385 1_555 1_555
C15 C16 1.397 1_555 1_555
C16 C17 1.397 1_555 1_555
C17 C18 1.395 1_555 1_555
C18 C19 1.356 1_555 1_555
C19 C20 1.398 1_555 1_555
C20 C15 1.392 1_555 1_555
C21 P1 1.805 1_555 1_555
C22 C21 1.413 1_555 1_555
C23 C22 1.391 1_555 1_555
C24 C23 1.355 1_555 1_555
C25 C24 1.404 1_555 1_555
C26 C21 1.393 1_555 1_555
C27 P1 1.832 1_555 1_555
C28 C27 1.403 1_555 1_555
C29 C28 1.391 1_555 1_555
C30 C29 1.375 1_555 1_555
C31 C30 1.393 1_555 1_555
C32 C27 1.406 1_555 1_555
C33 C32 1.504 1_555 1_555
C34 C33 1.391 1_555 1_555
C35 C34 1.384 1_555 1_555
C36 C35 1.369 1_555 1_555
C37 C36 1.384 1_555 1_555
C38 P2 1.816 1_555 1_555
C39 P2 1.810 1_555 1_555
C40 C39 1.390 1_555 1_555
C41 C40 1.388 1_555 1_555
C42 C41 1.338 1_555 1_555
C43 C42 1.366 1_555 1_555
C44 C39 1.371 1_555 1_555
C45 P2 1.819 1_555 1_555
C46 C45 1.390 1_555 1_555
C47 C46 1.410 1_555 1_555
C48 C47 1.353 1_555 1_555
C49 C48 1.384 1_555 1_555
C50 C45 1.383 1_555 1_555
H1 N1 0.958 1_555 1_555
H2 N1 0.959 1_555 1_555
H3 C1 0.965 1_555 1_555
H4 C2 0.955 1_555 1_555
H5 N2 0.962 1_555 1_555
H6 N2 0.956 1_555 1_555
H7 C4 0.954 1_555 1_555
H8 C5 0.971 1_555 1_555
H9 C6 0.967 1_555 1_555
H10 C7 0.961 1_555 1_555
H11 C8 0.961 1_555 1_555
H12 C10 0.957 1_555 1_555
H13 C11 0.960 1_555 1_555
H14 C12 0.957 1_555 1_555
H15 C13 0.964 1_555 1_555
H16 C14 0.963 1_555 1_555
H17 C16 0.960 1_555 1_555
H18 C17 0.958 1_555 1_555
H19 C18 0.955 1_555 1_555
H20 C19 0.951 1_555 1_555
H21 C20 0.964 1_555 1_555
H22 C22 0.951 1_555 1_555
H23 C23 0.969 1_555 1_555
H24 C24 0.953 1_555 1_555
H25 C25 0.956 1_555 1_555
H26 C26 0.967 1_555 1_555
H27 C28 0.957 1_555 1_555
H28 C29 0.957 1_555 1_555
H29 C30 0.972 1_555 1_555
H30 C31 0.968 1_555 1_555
H31 C34 0.955 1_555 1_555
H32 C35 0.960 1_555 1_555
H33 C36 0.961 1_555 1_555
H34 C37 0.959 1_555 1_555
H35 C40 0.956 1_555 1_555
H36 C41 0.953 1_555 1_555
H37 C42 0.962 1_555 1_555
H38 C43 0.953 1_555 1_555
H39 C44 0.958 1_555 1_555
H40 C46 0.963 1_555 1_555
H41 C47 0.960 1_555 1_555
H42 C48 0.957 1_555 1_555
H43 C49 0.960 1_555 1_555
H44 C50 0.957 1_555 1_555
C51 Cl3 1.738 1_555 1_555
Cl4 C51 1.755 1_555 1_555
H45 C51 0.962 1_555 1_555
H46 C51 0.956 1_555 1_555
C52 Cl5 1.764 1_555 1_555
Cl6 C52 1.672 1_555 1_555
H47 C52 0.979 1_555 1_555
H48 C52 0.939 1_555 1_555
O1 H49 0.971 1_555 1_555
H50 O1 0.956 1_555 1_555
C2 N2 1.483 1_555 1_555
C7 C8 1.384 1_555 1_555
C13 C14 1.388 1_555 1_555
C25 C26 1.385 1_555 1_555
C31 C32 1.386 1_555 1_555
C33 C38 1.401 1_555 1_555
C37 C38 1.409 1_555 1_555
C43 C44 1.394 1_555 1_555
C49 C50 1.410 1_555 1_555
#END

data_CSD_CIF_MOSRUH
_audit_creation_date 2002-10-17
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD MOSRUH
_database_code_depnum_ccdc_archive 'CCDC 177814'
_chemical_formula_sum 'C21 H26 Cl3 N2 O1 P1'
_chemical_formula_moiety
;
C20 H24 N2 O1 P1 1+,Cl1 1-,C1 H2 Cl2
;
_journal_coden_Cambridge 29
_journal_volume 628
_journal_year 2002
_journal_page_first 1108
_journal_name_full 'Z.Anorg.Allg.Chem. '
loop_
_publ_author_name
"N.Kuhn"
"M.Gohner"
"M.Steimann"
_chemical_name_systematic
;
1,3,4,5-Tetramethyl-2-diphenyl(oxo)phosphinomethyl-imidazolium chloride 
dichloromethane solvate
;
_cell_volume   2276.713
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.341
_exptl_crystal_description 'needle'
_exptl_crystal_preparation 'dichloromethane/diethyl ether'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0481
_refine_ls_wR_factor_gt 0.0481
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,1/2+z
3 -x,-y,-z
4 -1/2-x,-1/2+y,-1/2-z
_cell_length_a 12.2638(18)
_cell_length_b 8.9519(17)
_cell_length_c 20.999(3)
_cell_angle_alpha 90
_cell_angle_beta 99.042(14)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
P 1.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
P1 P 0.00843(4) 0.42253(5) 0.16884(2)
O1 O -0.02131(13) 0.51347(18) 0.10925(7)
N1 N 0.13323(12) 0.07195(17) 0.11351(7)
N2 N 0.15321(12) 0.26559(18) 0.05480(7)
Cl1 Cl 0.60542(11) 0.55905(14) 0.09345(6)
Cl2 Cl 0.51074(11) 0.81454(17) 0.01960(5)
Cl3 Cl 0.30980(4) 0.62778(5) 0.17024(2)
C1 C 0.13796(13) 0.3198(2) 0.17121(7)
H1 H 0.193(2) 0.395(3) 0.1717(14)
H2 H 0.152(2) 0.266(3) 0.2097(14)
C2 C 0.14071(13) 0.2214(2) 0.11451(8)
C3 C 0.14107(14) 0.0196(2) 0.05194(8)
C4 C 0.15330(14) 0.1415(2) 0.01528(8)
C5 C 0.12126(18) -0.0246(2) 0.16819(9)
H3 H 0.049(3) -0.044(4) 0.1675(17)
H4 H 0.160(3) -0.117(4) 0.1660(18)
H5 H 0.152(3) 0.021(4) 0.2044(17)
C6 C 0.1398(2) -0.1428(2) 0.03609(11)
H6 H 0.201(3) -0.190(4) 0.0584(18)
H7 H 0.075(3) -0.193(5) 0.0465(19)
H8 H 0.144(4) -0.158(5) -0.009(2)
C7 C 0.1647(2) 0.1546(3) -0.05440(9)
H9 H 0.148(3) 0.063(5) -0.0746(19)
H10 H 0.118(3) 0.233(4) -0.0754(17)
H11 H 0.237(4) 0.183(5) -0.059(2)
C8 C 0.16995(17) 0.4193(2) 0.03417(9)
H12 H 0.117(4) 0.446(5) 0.001(2)
H13 H 0.241(3) 0.427(4) 0.0198(19)
H14 H 0.178(4) 0.482(5) 0.068(2)
C9 C -0.09795(14) 0.2868(2) 0.17641(8)
C10 C -0.09242(18) 0.1831(3) 0.22612(11)
H15 H -0.03010 0.17890 0.25770
C11 C -0.1800(2) 0.0855(3) 0.22867(15)
H16 H -0.17630 0.01670 0.26210
C12 C -0.27271(19) 0.0905(3) 0.18142(15)
H17 H -0.33140 0.02570 0.18350
C13 C -0.27796(19) 0.1903(4) 0.13183(14)
H18 H -0.33970 0.19230 0.09990
C14 C -0.19133(17) 0.2891(3) 0.12893(10)
H19 H -0.19570 0.35710 0.09510
C15 C 0.03015(14) 0.5351(2) 0.24103(8)
C16 C 0.07595(16) 0.4793(2) 0.30130(9)
H20 H 0.09500 0.37890 0.30600
C17 C 0.09315(17) 0.5742(3) 0.35459(10)
H21 H 0.12180 0.53640 0.39500
C18 C 0.06766(17) 0.7244(3) 0.34745(10)
H22 H 0.08110 0.78790 0.38290
C19 C 0.0223(2) 0.7803(2) 0.28785(11)
H23 H 0.00520 0.88130 0.28320
C20 C 0.0022(2) 0.6857(2) 0.23469(10)
H24 H -0.03000 0.72320 0.19480
C21 C 0.5033(9) 0.6852(12) 0.0740(6)
H25 H 0.43600 0.62940 0.06010
H26 H 0.49380 0.73610 0.11350
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
P1 O1 1.489 1_555 1_555
N1 C2 1.341 1_555 1_555
N2 C2 1.346 1_555 1_555
Cl1 C21 1.688 1_555 1_555
Cl2 C21 1.639 1_555 1_555
C1 P1 1.829 1_555 1_555
H1 C1 0.952 1_555 1_555
H2 C1 0.933 1_555 1_555
C2 C1 1.486 1_555 1_555
C3 N1 1.393 1_555 1_555
C4 N2 1.387 1_555 1_555
C5 N1 1.463 1_555 1_555
H3 C5 0.901 1_555 1_555
H4 C5 0.959 1_555 1_555
H5 C5 0.893 1_555 1_555
C6 C3 1.491 1_555 1_555
H6 C6 0.922 1_555 1_555
H7 C6 0.967 1_555 1_555
H8 C6 0.966 1_555 1_555
C7 C4 1.496 1_555 1_555
H9 C7 0.931 1_555 1_555
H10 C7 0.967 1_555 1_555
H11 C7 0.942 1_555 1_555
C8 N2 1.467 1_555 1_555
H12 C8 0.907 1_555 1_555
H13 C8 0.968 1_555 1_555
H14 C8 0.899 1_555 1_555
C9 P1 1.808 1_555 1_555
C10 C9 1.391 1_555 1_555
H15 C10 0.931 1_555 1_555
C11 C10 1.392 1_555 1_555
H16 C11 0.930 1_555 1_555
C12 C11 1.387 1_555 1_555
H17 C12 0.931 1_555 1_555
C13 C12 1.366 1_555 1_555
H18 C13 0.929 1_555 1_555
C14 C9 1.395 1_555 1_555
H19 C14 0.931 1_555 1_555
C15 P1 1.805 1_555 1_555
C16 C15 1.394 1_555 1_555
H20 C16 0.930 1_555 1_555
C17 C16 1.394 1_555 1_555
H21 C17 0.930 1_555 1_555
C18 C17 1.383 1_555 1_555
H22 C18 0.931 1_555 1_555
C19 C18 1.381 1_555 1_555
H23 C19 0.930 1_555 1_555
C20 C15 1.392 1_555 1_555
H24 C20 0.931 1_555 1_555
C21 H25 0.970 1_555 1_555
H26 C21 0.969 1_555 1_555
C3 C4 1.357 1_555 1_555
C13 C14 1.391 1_555 1_555
C19 C20 1.392 1_555 1_555
#END

data_CSD_CIF_NASBAK
_audit_creation_date 1998-03-31
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD NASBAK
_chemical_formula_sum 'C20 H34 Au1 Cl1 O9 P4'
_chemical_formula_moiety
;
C20 H32 Au1 O8 P4 1+,Cl1 1-,H2 O1
;
_journal_coden_Cambridge 9
_journal_volume 36
_journal_year 1997
_journal_page_first 2765
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"D.E.Berning"
"K.V.Katti"
"C.L.Barnes"
"W.A.Volkert"
"A.R.Ketring"
_chemical_name_systematic
;
bis(1,2-bis(bis(Hydroxymethyl)phosphino)benzene)-gold(i) chloride monohydrate
;
_chemical_melting_point 436.15
_cell_volume   1370.266
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.878
_exptl_special_details
;
Melts with decomposition.

;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.032
_refine_ls_wR_factor_gt 0.032
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/m'
_symmetry_Int_Tables_number 11
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
3 -x,-y,-z
4 x,-1/2-y,z
_cell_length_a 9.8715(5)
_cell_length_b 9.9465(5)
_cell_length_c 14.5621(8)
_cell_angle_alpha 90
_cell_angle_beta 106.593(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Au 1.50
Cl 0.99
O 0.68
P 1.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Au1 Au 0.79431(2) 0.25000 0.216145(15)
P1 P 0.96181(12) 0.41306(11) 0.29552(8)
P2 P 0.6876(2) 0.25000 0.04946(12)
P3 P 0.5614(2) 0.25000 0.23235(12)
O1 O 0.7980(4) 0.6148(4) 0.3193(3)
O2 O 1.0777(5) 0.4527(5) 0.1528(3)
O3 O 0.8560(5) 0.4120(5) -0.0111(3)
O4 O 0.5298(5) 0.5179(5) 0.2570(4)
C1 C 1.1108(5) 0.3209(4) 0.3734(3)
C2 C 1.3426(5) 0.3206(6) 0.4879(4)
C3 C 1.2288(5) 0.3894(5) 0.4317(4)
C4 C 0.9114(6) 0.5360(5) 0.3758(4)
C5 C 1.0456(6) 0.5242(6) 0.2267(4)
C6 C 0.4971(7) 0.25000 0.0307(5)
C7 C 0.4417(7) 0.25000 0.1104(5)
C8 C 0.2955(8) 0.25000 0.0940(6)
C9 C 0.2045(8) 0.25000 0.0002(7)
C10 C 0.2607(9) 0.25000 -0.0773(6)
C11 C 0.4045(8) 0.25000 -0.0631(5)
C12 C 0.7120(6) 0.3945(6) -0.0216(4)
C13 C 0.4980(6) 0.3919(6) 0.2918(4)
Cl1 Cl 0.2514(3) 0.75000 0.46163(23)
O5 O 0.3780(9) 0.75000 0.2856(7)
H1 H 1.23000 0.49800 0.43200
H2 H 1.43200 0.37500 0.53200
H3 H 1.00100 0.60000 0.40900
H4 H 0.87800 0.48400 0.43100
H5 H 1.14300 0.56300 0.27400
H6 H 0.97500 0.60700 0.19700
H7 H 0.25100 0.25000 0.15400
H8 H 0.09100 0.25000 -0.01100
H9 H 0.19000 0.25000 -0.14900
H10 H 0.44700 0.25000 -0.12400
H11 H 0.66900 0.48400 0.00200
H12 H 0.65800 0.37600 -0.09600
H13 H 0.54800 0.38600 0.36800
H14 H 0.38500 0.38400 0.27800
C1C C 1.1108(5) 0.1791(4) 0.3734(3)
P1C P 0.96181(12) 0.08694(11) 0.29552(8)
C13C C 0.4980(6) 0.1081(6) 0.2918(4)
O4C O 0.5298(5) -0.0179(5) 0.2570(4)
H13C H 0.54800 0.11400 0.36800
H14C H 0.38500 0.11600 0.27800
C12C C 0.7120(6) 0.1055(6) -0.0216(4)
O3C O 0.8560(5) 0.0880(5) -0.0111(3)
H11C H 0.66900 0.01600 0.00200
H12C H 0.65800 0.12400 -0.09600
C4C C 0.9114(6) -0.0360(5) 0.3758(4)
O1C O 0.7980(4) -0.1148(4) 0.3193(3)
H3C H 1.00100 -0.10000 0.40900
H4C H 0.87800 0.01600 0.43100
C5C C 1.0456(6) -0.0242(6) 0.2267(4)
O2C O 1.0777(5) 0.0473(5) 0.1528(3)
H5C H 1.14300 -0.06300 0.27400
H6C H 0.97500 -0.10700 0.19700
C3C C 1.2288(5) 0.1106(5) 0.4317(4)
C2C C 1.3426(5) 0.1794(6) 0.4879(4)
H2C H 1.43200 0.12500 0.53200
H1C H 1.23000 0.00200 0.43200
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Au1 P1 2.368 1_555 1_555
P1 C1 1.827 1_555 1_555
P2 Au1 2.354 1_555 1_555
P3 Au1 2.377 1_555 1_555
O1 C4 1.421 1_555 1_555
O2 C5 1.400 1_555 1_555
O3 C12 1.396 1_555 1_555
O4 C13 1.420 1_555 1_555
C1 C3 1.406 1_555 1_555
C2 C3 1.369 1_555 1_555
C3 H1 1.080 1_555 1_555
C4 P1 1.855 1_555 1_555
C5 P1 1.840 1_555 1_555
C6 P2 1.821 1_555 1_555
C7 P3 1.831 1_555 1_555
C8 C7 1.394 1_555 1_555
C9 C8 1.404 1_555 1_555
C10 C9 1.392 1_555 1_555
C11 C6 1.410 1_555 1_555
C12 P2 1.827 1_555 1_555
C13 P3 1.855 1_555 1_555
H2 C2 1.077 1_555 1_555
H3 C4 1.085 1_555 1_555
H4 C4 1.083 1_555 1_555
H5 C5 1.081 1_555 1_555
H6 C5 1.086 1_555 1_555
H7 C8 1.084 1_555 1_555
H8 C9 1.085 1_555 1_555
H9 C10 1.078 1_555 1_555
H10 C11 1.084 1_555 1_555
H11 C12 1.084 1_555 1_555
H12 C12 1.078 1_555 1_555
H13 C13 1.080 1_555 1_555
H14 C13 1.078 1_555 1_555
C1C C1 1.410 1_555 1_555
P1C Au1 2.368 1_555 1_555
C13C P3 1.855 1_555 1_555
O4C C13C 1.420 1_555 1_555
H13C C13C 1.080 1_555 1_555
H14C C13C 1.078 1_555 1_555
C12C P2 1.827 1_555 1_555
O3C C12C 1.396 1_555 1_555
H11C C12C 1.084 1_555 1_555
H12C C12C 1.078 1_555 1_555
C4C P1C 1.855 1_555 1_555
O1C C4C 1.421 1_555 1_555
H3C C4C 1.085 1_555 1_555
H4C C4C 1.083 1_555 1_555
C5C P1C 1.840 1_555 1_555
O2C C5C 1.400 1_555 1_555
H5C C5C 1.081 1_555 1_555
H6C C5C 1.086 1_555 1_555
C3C C1C 1.406 1_555 1_555
C2C C2 1.404 1_555 1_555
H2C C2C 1.077 1_555 1_555
H1C C3C 1.080 1_555 1_555
C6 C7 1.417 1_555 1_555
C10 C11 1.375 1_555 1_555
C1C P1C 1.827 1_555 1_555
C3C C2C 1.369 1_555 1_555
#END

data_CSD_CIF_NASXIQ
_audit_creation_date 2012-03-29
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD NASXIQ
_database_code_depnum_ccdc_archive 'CCDC 819342'
_chemical_formula_sum 'C32 H54 Cl2 N8 O14 Ru2 S2'
_chemical_formula_moiety
;
C32 H38 N8 O6 Ru2 S2 2+,2(Cl1 1-),8(H2 O1)
;
_journal_coden_Cambridge 222
_journal_volume 41
_journal_year 2012
_journal_page_first 1534
_journal_name_full 'Dalton Trans. '
loop_
_publ_author_name
"B.Demoro"
"C.Sarniguet"
"R.Sanchez-Delgado"
"M.Rossi"
"D.Liebowitz"
"F.Caruso"
"C.Olea-Azar"
"V.Moreno"
"A.Medeiros"
"M.A.Comini"
"L.Otero"
"D.Gambino"
_chemical_name_systematic
;
bis(μ₂-5-nitro-2-furaldehyde 
thiosemicarbazonato)-bis(η⁶-p-cymene)-di-ruthenium(ii) dichloride 
octahydrate
;
_cell_volume   9031.345
_exptl_crystal_colour 'red'
_exptl_crystal_density_diffrn 1.612
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 125
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0457
_refine_ls_wR_factor_gt 0.0457
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 19.809(7)
_cell_length_b 25.120(8)
_cell_length_c 19.115(6)
_cell_angle_alpha 90
_cell_angle_beta 108.286(4)
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
Ru 1.46
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ru1 Ru 1.09234(2) 0.174185(19) 0.69669(3)
Ru2 Ru 0.92769(2) 0.19507(2) 0.72821(3)
S1 S 0.97541(7) 0.19597(6) 0.62625(8)
S2 S 1.03808(8) 0.15707(6) 0.79206(8)
O1 O 1.2139(2) -0.11325(18) 0.7289(3)
O2 O 1.1438(2) -0.16425(17) 0.6450(3)
O3 O 1.1336(2) -0.03091(15) 0.6811(2)
O4 O 0.6304(2) 0.02129(16) 0.4949(2)
O5 O 0.6534(2) -0.06376(17) 0.5078(2)
O6 O 0.75081(19) 0.04627(15) 0.5901(2)
N1 N 1.1592(3) -0.1216(2) 0.6774(3)
N2 N 1.0587(2) 0.09993(18) 0.6513(3)
N3 N 0.9956(2) 0.09154(19) 0.5953(3)
N4 N 0.8917(2) 0.13012(19) 0.5267(3)
H1 H 0.87940 0.10100 0.50240
H2 H 0.86390 0.15730 0.51650
N5 N 0.6688(2) -0.0170(2) 0.5229(3)
N6 N 0.9024(2) 0.11521(19) 0.7068(3)
N7 N 0.9464(3) 0.07401(19) 0.7426(3)
N8 N 1.0566(3) 0.0532(2) 0.8195(3)
H3 H 1.04530 0.02000 0.81660
H4 H 1.09830 0.06310 0.84620
C1 C 1.1095(3) -0.0787(2) 0.6533(3)
C2 C 1.0423(3) -0.0774(3) 0.6072(4)
C3 C 1.0216(3) -0.0238(3) 0.6046(4)
C4 C 1.0782(3) 0.0036(2) 0.6502(3)
C5 C 1.0958(3) 0.0572(2) 0.6741(3)
C6 C 0.9538(3) 0.1331(2) 0.5802(3)
C7 C 1.1564(3) 0.2391(3) 0.7620(4)
C8 C 1.1296(3) 0.2554(2) 0.6888(4)
C9 C 1.1399(3) 0.2245(2) 0.6305(3)
C10 C 1.1809(3) 0.1771(2) 0.6508(3)
H5 H 1.18900 0.15580 0.61440
C11 C 1.2092(3) 0.1620(2) 0.7252(3)
H6 H 1.23660 0.13120 0.73690
C12 C 1.1976(3) 0.1917(2) 0.7822(3)
C13 C 1.2240(3) 0.1740(3) 0.8607(3)
H7 H 1.22970 0.13600 0.86260
H8 H 1.19040 0.18400 0.88520
H9 H 1.26900 0.19050 0.88480
C14 C 1.1072(3) 0.2418(3) 0.5509(3)
C15 C 1.1528(4) 0.2846(3) 0.5324(4)
H10 H 1.15710 0.31420 0.56510
H11 H 1.13120 0.29610 0.48250
H12 H 1.19920 0.27040 0.53770
C16 C 1.0951(4) 0.1955(3) 0.4968(4)
H13 H 1.13990 0.17950 0.49970
H14 H 1.07260 0.20840 0.44760
H15 H 1.06500 0.16950 0.50890
C17 C 0.7364(3) -0.0059(2) 0.5758(3)
C18 C 0.7899(3) -0.0384(2) 0.6150(3)
H16 H 0.79120 -0.07540 0.61440
C19 C 0.8426(4) -0.0035(3) 0.6564(4)
C20 C 0.8183(3) 0.0473(2) 0.6407(3)
C21 C 0.8424(3) 0.1009(2) 0.6604(3)
H17 H 0.81160 0.12810 0.63730
C22 C 1.0097(3) 0.0891(3) 0.7830(3)
C23 C 0.8938(3) 0.2150(3) 0.8241(4)
C24 C 0.9433(3) 0.2544(3) 0.8138(5)
H18 H 0.98450 0.26110 0.85260
C25 C 0.9320(4) 0.2824(3) 0.7486(5)
H19 H 0.96570 0.30690 0.74440
C26 C 0.8709(4) 0.2740(3) 0.6896(4)
C27 C 0.8218(3) 0.2352(3) 0.6959(4)
C28 C 0.8328(3) 0.2060(2) 0.7614(3)
H20 H 0.79980 0.18040 0.76380
C29 C 0.9101(4) 0.1852(3) 0.8950(4)
H21 H 0.95960 0.17340 0.90780
C30 C 0.8599(5) 0.3045(3) 0.6198(5)
H22 H 0.83110 0.33520 0.61970
H23 H 0.83660 0.28220 0.57850
H24 H 0.90520 0.31560 0.61640
C31 C 0.8666(5) 0.1377(4) 0.8903(5)
H25 H 0.81880 0.14790 0.88640
H26 H 0.88600 0.11640 0.93380
H27 H 0.86630 0.11730 0.84770
C32 C 0.9053(5) 0.2235(4) 0.9556(4)
H28 H 0.93140 0.25540 0.95360
H29 H 0.92530 0.20690 1.00280
H30 H 0.85650 0.23230 0.94830
H31 H 0.881(3) -0.012(2) 0.687(3)
H32 H 1.016(3) -0.109(2) 0.582(3)
H33 H 0.776(3) 0.229(2) 0.648(3)
H34 H 1.104(3) 0.285(2) 0.679(3)
H35 H 1.145(3) 0.258(2) 0.795(3)
H36 H 1.060(3) 0.257(2) 0.544(3)
H37 H 0.980(4) -0.009(3) 0.581(4)
H38 H 1.138(3) 0.0609(19) 0.710(3)
Ru3 Ru 0.58758(2) 0.286874(19) 0.77319(3)
Ru4 Ru 0.41692(2) 0.306822(18) 0.79451(3)
S3 S 0.47566(8) 0.31819(6) 0.70197(8)
S4 S 0.53356(7) 0.28991(6) 0.87031(8)
O7 O 0.8279(2) 0.57072(17) 0.9596(2)
O8 O 0.8625(2) 0.48884(16) 0.9890(2)
O9 O 0.74640(19) 0.45061(14) 0.8973(2)
O10 O 0.3400(2) 0.64199(17) 0.8553(3)
O11 O 0.2788(3) 0.59527(18) 0.7607(3)
O12 O 0.3614(2) 0.51272(15) 0.8052(2)
N9 N 0.8191(3) 0.5218(2) 0.9542(3)
N10 N 0.6060(2) 0.36842(18) 0.7851(3)
N11 N 0.5608(2) 0.40615(19) 0.7415(3)
N12 N 0.4503(3) 0.4181(2) 0.6581(3)
H39 H 0.45880 0.45150 0.65580
H40 H 0.41000 0.40520 0.63210
N13 N 0.3298(3) 0.6017(2) 0.8170(3)
N14 N 0.4452(2) 0.38404(19) 0.8340(3)
N15 N 0.5059(2) 0.39456(19) 0.8917(3)
N16 N 0.6093(2) 0.3602(2) 0.9678(3)
H41 H 0.61900 0.39010 0.99060
H42 H 0.63830 0.33390 0.98120
C33 C 0.7538(3) 0.5036(2) 0.9044(3)
C34 C 0.6962(3) 0.5303(3) 0.8624(3)
C35 C 0.6477(3) 0.4911(2) 0.8255(3)
C36 C 0.6789(3) 0.4432(2) 0.8465(3)
C37 C 0.6621(3) 0.3880(2) 0.8334(3)
H43 H 0.69450 0.36370 0.86220
C38 C 0.4991(3) 0.3866(2) 0.7016(3)
C39 C 0.6473(3) 0.2126(2) 0.8271(4)
C40 C 0.6959(3) 0.2511(2) 0.8187(4)
H44 H 0.73380 0.26140 0.85920
C41 C 0.6874(3) 0.2740(3) 0.7496(4)
C42 C 0.6321(3) 0.2601(2) 0.6852(4)
C43 C 0.5825(3) 0.2219(3) 0.6949(4)
C44 C 0.5895(3) 0.1991(2) 0.7631(4)
H45 H 0.55580 0.17460 0.76710
C45 C 0.6544(4) 0.1876(3) 0.8998(4)
H46 H 0.68490 0.15700 0.90650
H47 H 0.60840 0.17670 0.90120
H48 H 0.67450 0.21280 0.93840
C46 C 0.6275(4) 0.2827(3) 0.6103(4)
H49 H 0.66000 0.26110 0.59250
C47 C 0.6547(6) 0.3390(3) 0.6139(5)
H50 H 0.64880 0.35160 0.56500
H51 H 0.70420 0.33980 0.64230
H52 H 0.62840 0.36140 0.63680
C48 C 0.5565(4) 0.2760(5) 0.5549(5)
H53 H 0.52130 0.29320 0.57210
H54 H 0.54560 0.23880 0.54760
H55 H 0.55650 0.29180 0.50920
C49 C 0.3808(3) 0.5598(2) 0.8394(4)
C50 C 0.4452(3) 0.5589(3) 0.8897(4)
H56 H 0.46850 0.58710 0.91900
C51 C 0.4708(3) 0.5063(3) 0.8895(4)
C52 C 0.4181(3) 0.4784(2) 0.8375(3)
C53 C 0.4054(3) 0.4251(2) 0.8100(3)
C54 C 0.5499(3) 0.3546(2) 0.9121(3)
C55 C 0.3455(3) 0.2472(2) 0.7200(3)
C56 C 0.3791(3) 0.2237(2) 0.7883(3)
H57 H 0.40400 0.19200 0.79070
C57 C 0.3754(3) 0.2479(2) 0.8548(3)
H58 H 0.39830 0.23170 0.89980
C58 C 0.3376(3) 0.2960(2) 0.8536(3)
C59 C 0.3031(3) 0.3184(3) 0.7826(3)
C60 C 0.3071(3) 0.2955(2) 0.7179(3)
H59 H 0.28460 0.31180 0.67290
C61 C 0.3521(3) 0.2237(3) 0.6503(3)
H60 H 0.39340 0.20130 0.66170
H61 H 0.35650 0.25170 0.61800
H62 H 0.31050 0.20290 0.62650
C62 C 0.3361(3) 0.3252(3) 0.9222(3)
C63 C 0.4001(3) 0.3138(3) 0.9899(3)
H63 H 0.39860 0.27740 1.00470
H64 H 0.39890 0.33690 1.02950
H65 H 0.44320 0.31990 0.97810
C64 C 0.2668(3) 0.3136(3) 0.9393(4)
H66 H 0.22690 0.32210 0.89700
H67 H 0.26500 0.33480 0.98040
H68 H 0.26510 0.27660 0.95110
H69 H 0.689(3) 0.565(2) 0.861(3)
H70 H 0.711(3) 0.300(2) 0.752(3)
H71 H 0.339(2) 0.362(2) 0.912(3)
H72 H 0.284(3) 0.350(2) 0.780(3)
H73 H 0.604(3) 0.496(2) 0.796(3)
H74 H 0.525(4) 0.490(3) 0.918(4)
H75 H 0.365(3) 0.424(2) 0.770(3)
H76 H 0.539(3) 0.215(2) 0.652(4)
Cl1 Cl 0.24595(8) 0.69909(7) 0.99495(9)
Cl2 Cl 0.31128(9) 0.36209(8) 0.54512(9)
Cl3 Cl 0.45932(11) 0.39749(8) 0.23508(13)
Cl4 Cl 0.08573(9) 0.36361(7) 0.79883(11)
O13 O 0.2656(3) 0.4279(2) 0.6623(3)
O14 O 0.4213(3) 0.3699(2) 0.4528(3)
O15 O 0.4390(3) 0.5345(2) 0.6396(4)
O16 O 0.2930(3) 0.5342(2) 0.6319(3)
O17 O 0.3513(3) 0.4191(2) 0.3190(4)
O18 O 1.0384(3) 0.9367(2) 0.7986(3)
O19 O 0.4672(4) 0.5490(3) 0.5037(4)
O20 O 0.1709(4) 0.0743(3) 0.9556(4)
O21 O 0.1872(5) 0.9691(3) 0.9948(4)
O22 O 0.0504(6) 0.1038(10) 0.0222(9)
O23 O 0.1368(4) 0.3933(3) 0.6667(4)
O24 O 0.3700(6) 0.5294(3) 0.3602(5)
O25 O 0.1997(10) 0.9442(6) 0.8610(6)
O26 O 0.9546(8) 0.0531(11) 0.0442(10)
O27 O 0.2417(15) 0.0232(15) 0.8228(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 S1 2.350 1_555 1_555
Ru2 S1 2.418 1_555 1_555
S1 C6 1.793 1_555 1_555
S2 Ru1 2.428 1_555 1_555
O1 N1 1.232 1_555 1_555
O2 N1 1.227 1_555 1_555
O3 C1 1.339 1_555 1_555
O4 N5 1.239 1_555 1_555
O5 N5 1.225 1_555 1_555
O6 C17 1.351 1_555 1_555
N1 C1 1.435 1_555 1_555
N2 Ru1 2.077 1_555 1_555
N3 N2 1.383 1_555 1_555
N4 H1 0.860 1_555 1_555
H2 N4 0.860 1_555 1_555
N5 C17 1.430 1_555 1_555
N6 Ru2 2.077 1_555 1_555
N7 N6 1.387 1_555 1_555
N8 H3 0.861 1_555 1_555
H4 N8 0.860 1_555 1_555
C1 C2 1.347 1_555 1_555
C2 C3 1.404 1_555 1_555
C3 C4 1.370 1_555 1_555
C4 O3 1.378 1_555 1_555
C5 N2 1.297 1_555 1_555
C6 N3 1.307 1_555 1_555
C7 Ru1 2.199 1_555 1_555
C8 Ru1 2.191 1_555 1_555
C9 Ru1 2.199 1_555 1_555
C10 Ru1 2.195 1_555 1_555
H5 C10 0.931 1_555 1_555
C11 Ru1 2.227 1_555 1_555
H6 C11 0.931 1_555 1_555
C12 Ru1 2.253 1_555 1_555
C13 C12 1.493 1_555 1_555
H7 C13 0.961 1_555 1_555
H8 C13 0.960 1_555 1_555
H9 C13 0.960 1_555 1_555
C14 C9 1.518 1_555 1_555
C15 C14 1.516 1_555 1_555
H10 C15 0.958 1_555 1_555
H11 C15 0.959 1_555 1_555
H12 C15 0.961 1_555 1_555
C16 C14 1.524 1_555 1_555
H13 C16 0.960 1_555 1_555
H14 C16 0.962 1_555 1_555
H15 C16 0.960 1_555 1_555
C17 C18 1.361 1_555 1_555
C18 H16 0.930 1_555 1_555
C19 C18 1.402 1_555 1_555
C20 O6 1.383 1_555 1_555
C21 N6 1.291 1_555 1_555
H17 C21 0.930 1_555 1_555
C22 S2 1.789 1_555 1_555
C23 Ru2 2.198 1_555 1_555
C24 Ru2 2.162 1_555 1_555
H18 C24 0.930 1_555 1_555
C25 Ru2 2.225 1_555 1_555
H19 C25 0.930 1_555 1_555
C26 Ru2 2.285 1_555 1_555
C27 Ru2 2.233 1_555 1_555
C28 Ru2 2.182 1_555 1_555
H20 C28 0.928 1_555 1_555
C29 C23 1.492 1_555 1_555
H21 C29 0.979 1_555 1_555
C30 C26 1.494 1_555 1_555
H22 C30 0.959 1_555 1_555
H23 C30 0.960 1_555 1_555
H24 C30 0.961 1_555 1_555
C31 C29 1.458 1_555 1_555
H25 C31 0.961 1_555 1_555
H26 C31 0.962 1_555 1_555
H27 C31 0.961 1_555 1_555
C32 C29 1.532 1_555 1_555
H28 C32 0.961 1_555 1_555
H29 C32 0.959 1_555 1_555
H30 C32 0.958 1_555 1_555
H31 C19 0.829 1_555 1_555
H32 C2 0.988 1_555 1_555
H33 C27 1.079 1_555 1_555
H34 C8 0.886 1_555 1_555
H35 C7 0.874 1_555 1_555
H36 C14 0.980 1_555 1_555
H37 C3 0.887 1_555 1_555
H38 C5 0.905 1_555 1_555
Ru3 S3 2.344 1_555 1_555
Ru4 S3 2.420 1_555 1_555
S3 C38 1.781 1_555 1_555
S4 Ru3 2.417 1_555 1_555
O7 N9 1.241 1_555 1_555
O8 N9 1.228 1_555 1_555
O9 C33 1.341 1_555 1_555
O10 N13 1.228 1_555 1_555
O11 N13 1.234 1_555 1_555
O12 C49 1.348 1_555 1_555
N9 C33 1.420 1_555 1_555
N10 Ru3 2.081 1_555 1_555
N11 N10 1.388 1_555 1_555
N12 H39 0.860 1_555 1_555
H40 N12 0.860 1_555 1_555
N13 C49 1.428 1_555 1_555
N14 Ru4 2.093 1_555 1_555
N15 N14 1.378 1_555 1_555
N16 H41 0.859 1_555 1_555
H42 N16 0.860 1_555 1_555
C33 C34 1.350 1_555 1_555
C34 C35 1.402 1_555 1_555
C35 C36 1.355 1_555 1_555
C36 O9 1.397 1_555 1_555
C37 N10 1.298 1_555 1_555
H43 C37 0.931 1_555 1_555
C38 N11 1.316 1_555 1_555
C39 Ru3 2.275 1_555 1_555
C40 Ru3 2.235 1_555 1_555
H44 C40 0.930 1_555 1_555
C41 Ru3 2.186 1_555 1_555
C42 Ru3 2.234 1_555 1_555
C43 Ru3 2.195 1_555 1_555
C44 Ru3 2.215 1_555 1_555
H45 C44 0.929 1_555 1_555
C45 C39 1.491 1_555 1_555
H46 C45 0.961 1_555 1_555
H47 C45 0.960 1_555 1_555
H48 C45 0.959 1_555 1_555
C46 C42 1.516 1_555 1_555
H49 C46 0.981 1_555 1_555
C47 C46 1.507 1_555 1_555
H50 C47 0.959 1_555 1_555
H51 C47 0.960 1_555 1_555
H52 C47 0.961 1_555 1_555
C48 C46 1.481 1_555 1_555
H53 C48 0.962 1_555 1_555
H54 C48 0.959 1_555 1_555
H55 C48 0.959 1_555 1_555
C49 C50 1.335 1_555 1_555
C50 H56 0.931 1_555 1_555
C51 C50 1.416 1_555 1_555
C52 O12 1.397 1_555 1_555
C53 N14 1.292 1_555 1_555
C54 S4 1.795 1_555 1_555
C55 Ru4 2.238 1_555 1_555
C56 Ru4 2.209 1_555 1_555
H57 C56 0.930 1_555 1_555
C57 Ru4 2.189 1_555 1_555
H58 C57 0.931 1_555 1_555
C58 Ru4 2.221 1_555 1_555
C59 Ru4 2.213 1_555 1_555
C60 Ru4 2.227 1_555 1_555
H59 C60 0.930 1_555 1_555
C61 C55 1.500 1_555 1_555
H60 C61 0.960 1_555 1_555
H61 C61 0.958 1_555 1_555
H62 C61 0.961 1_555 1_555
C62 C58 1.511 1_555 1_555
C63 C62 1.528 1_555 1_555
H63 C63 0.960 1_555 1_555
H64 C63 0.960 1_555 1_555
H65 C63 0.961 1_555 1_555
C64 C62 1.536 1_555 1_555
H66 C64 0.961 1_555 1_555
H67 C64 0.959 1_555 1_555
H68 C64 0.959 1_555 1_555
H69 C34 0.882 1_555 1_555
H70 C41 0.796 1_555 1_555
H71 C62 0.950 1_555 1_555
H72 C59 0.874 1_555 1_555
H73 C35 0.881 1_555 1_555
H74 C51 1.118 1_555 1_555
H75 C53 0.918 1_555 1_555
H76 C43 1.001 1_555 1_555
Ru2 S2 2.347 1_555 1_555
N4 C6 1.332 1_555 1_555
N7 C22 1.306 1_555 1_555
N8 C22 1.325 1_555 1_555
C4 C5 1.429 1_555 1_555
C7 C8 1.393 1_555 1_555
C7 C12 1.427 1_555 1_555
C8 C9 1.424 1_555 1_555
C9 C10 1.425 1_555 1_555
C10 C11 1.407 1_555 1_555
C11 C12 1.398 1_555 1_555
C19 C20 1.364 1_555 1_555
C20 C21 1.439 1_555 1_555
C23 C24 1.449 1_555 1_555
C23 C28 1.428 1_555 1_555
C24 C25 1.387 1_555 1_555
C25 C26 1.387 1_555 1_555
C26 C27 1.409 1_555 1_555
C27 C28 1.408 1_555 1_555
Ru4 S4 2.349 1_555 1_555
N12 C38 1.322 1_555 1_555
N15 C54 1.306 1_555 1_555
N16 C54 1.324 1_555 1_555
C36 C37 1.430 1_555 1_555
C39 C40 1.409 1_555 1_555
C39 C44 1.430 1_555 1_555
C40 C41 1.402 1_555 1_555
C41 C42 1.411 1_555 1_555
C42 C43 1.426 1_555 1_555
C43 C44 1.390 1_555 1_555
C51 C52 1.385 1_555 1_555
C52 C53 1.432 1_555 1_555
C55 C56 1.397 1_555 1_555
C55 C60 1.426 1_555 1_555
C56 C57 1.432 1_555 1_555
C57 C58 1.418 1_555 1_555
C58 C59 1.430 1_555 1_555
C59 C60 1.389 1_555 1_555
#END

data_CSD_CIF_OCIXOP
_audit_creation_date 2012-02-16
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD OCIXOP
_database_code_depnum_ccdc_archive 'CCDC 831908'
_chemical_formula_sum 'C70 H63 Cl3 N2 O1 P4 S2 W1'
_chemical_formula_moiety
;
C69 H61 N2 O1 P4 S2 W1 1+,Cl1 1-,C1 H2 Cl2
;
_journal_coden_Cambridge 222
_journal_volume 40
_journal_year 2011
_journal_page_first 11822
_journal_name_full 'Dalton Trans. '
loop_
_publ_author_name
"Qi Xiu Dai"
"H.Seino"
"Y.Mizobe"
_chemical_name_systematic
;
(N-Benzoyl-N-(4-methylphenyl)carbamodithioato)((4-methylphenyl)isocyano)(1,2-p
henylenebis((2-(diphenylphosphino)ethyl)(phenyl)phosphine))tungsten chloride 
dichloromethane solvate
;
_cell_volume   6269.097
_exptl_crystal_colour 'purple'
_exptl_crystal_density_diffrn 1.511
_exptl_crystal_description 'platelet'
_diffrn_ambient_temperature 113.1
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0372
_refine_ls_wR_factor_gt 0.0372
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 14.372(2)
_cell_length_b 25.725(4)
_cell_length_c 16.962(3)
_cell_angle_alpha 90
_cell_angle_beta 91.4789(9)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
P 1.05
S 1.02
W 1.62
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
W1 W 0.23177(1) 0.46997(1) 0.25422(1)
Cl1 Cl 0.09973(9) 0.26151(4) 0.49169(7)
Cl2 Cl 0.15626(14) 0.83858(7) 0.09958(10)
Cl3 Cl 0.20511(12) 0.73347(7) 0.14543(11)
S1 S 0.40639(7) 0.47909(4) 0.27499(6)
S2 S 0.27820(6) 0.56194(4) 0.28386(6)
P1 P 0.16441(7) 0.49202(4) 0.38402(6)
P2 P 0.22162(7) 0.38543(4) 0.32631(6)
P3 P 0.21745(7) 0.40056(4) 0.15234(6)
P4 P 0.23860(7) 0.51852(4) 0.12472(6)
O1 O 0.5750(2) 0.53824(12) 0.23924(18)
N1 N 0.4603(2) 0.58127(13) 0.3048(2)
N2 N 0.0171(2) 0.47201(15) 0.20838(19)
C1 C 0.0995(2) 0.43588(16) 0.4202(2)
C2 C 0.1691(2) 0.39085(15) 0.4236(2)
C3 C 0.1433(2) 0.34261(15) 0.2699(2)
C4 C 0.0907(3) 0.30313(16) 0.3030(2)
C5 C 0.0324(3) 0.27306(17) 0.2540(2)
C6 C 0.0285(2) 0.28152(16) 0.1732(2)
C7 C 0.0825(2) 0.32040(15) 0.1402(2)
C8 C 0.1395(2) 0.35098(14) 0.1883(2)
C9 C 0.1630(2) 0.42778(15) 0.0624(2)
C10 C 0.2237(2) 0.47363(16) 0.0401(2)
C11 C 0.0831(2) 0.54615(15) 0.3825(2)
C12 C 0.1135(2) 0.59645(16) 0.4019(2)
C13 C 0.0517(3) 0.63783(18) 0.4010(2)
C14 C -0.0408(3) 0.63019(19) 0.3802(2)
C15 C -0.0728(3) 0.58094(18) 0.3597(2)
C16 C -0.0111(2) 0.53910(17) 0.3613(2)
C17 C 0.2350(2) 0.50735(15) 0.4730(2)
C18 C 0.3312(2) 0.49975(16) 0.4773(2)
C19 C 0.3811(2) 0.50937(18) 0.5470(2)
C20 C 0.3357(3) 0.52691(17) 0.6136(2)
C21 C 0.2402(3) 0.53410(18) 0.6104(2)
C22 C 0.1904(2) 0.52513(17) 0.5408(2)
C23 C 0.3263(2) 0.34608(15) 0.3446(2)
C24 C 0.4012(3) 0.36815(18) 0.3876(2)
C25 C 0.4830(3) 0.34069(19) 0.3976(2)
C26 C 0.4925(3) 0.29147(19) 0.3669(2)
C27 C 0.4197(3) 0.26960(18) 0.3251(2)
C28 C 0.3368(3) 0.29667(17) 0.3139(2)
C29 C 0.3107(2) 0.35999(15) 0.1124(2)
C30 C 0.2907(3) 0.32552(16) 0.0511(2)
C31 C 0.3566(3) 0.29037(17) 0.0265(2)
C32 C 0.4434(3) 0.28847(17) 0.0649(2)
C33 C 0.4638(3) 0.32270(17) 0.1254(2)
C34 C 0.3980(2) 0.35890(16) 0.1492(2)
C35 C 0.1479(2) 0.56695(16) 0.1067(2)
C36 C 0.1353(3) 0.58811(17) 0.0308(2)
C37 C 0.0705(3) 0.62669(19) 0.0162(2)
C38 C 0.0141(3) 0.64455(18) 0.0758(2)
C39 C 0.0258(3) 0.62404(16) 0.1508(2)
C40 C 0.0915(2) 0.58558(16) 0.1666(2)
C41 C 0.3447(2) 0.55335(16) 0.0991(2)
C42 C 0.4258(2) 0.52548(17) 0.0883(2)
C43 C 0.5078(3) 0.55000(19) 0.0687(2)
C44 C 0.5089(3) 0.6037(2) 0.0586(2)
C45 C 0.4293(3) 0.63207(19) 0.0704(2)
C46 C 0.3472(3) 0.60715(17) 0.0912(2)
C47 C 0.3920(2) 0.54322(15) 0.2887(2)
C48 C 0.4259(2) 0.63064(16) 0.3326(2)
C49 C 0.3914(2) 0.63423(16) 0.4077(2)
C50 C 0.3492(3) 0.67952(17) 0.4324(2)
C51 C 0.3396(2) 0.72217(17) 0.3824(2)
C52 C 0.3754(3) 0.71823(17) 0.3075(2)
C53 C 0.4177(2) 0.67306(17) 0.2823(2)
C54 C 0.2913(3) 0.77067(19) 0.4089(3)
C55 C 0.0974(2) 0.47065(14) 0.2290(2)
C56 C -0.0767(2) 0.45925(17) 0.1976(2)
C57 C -0.1063(3) 0.40852(17) 0.2080(2)
C58 C -0.2001(3) 0.39714(18) 0.1974(2)
C59 C -0.2652(3) 0.43512(19) 0.1768(2)
C60 C -0.2338(2) 0.48526(18) 0.1683(2)
C61 C -0.1396(2) 0.49800(18) 0.1785(2)
C62 C -0.3663(3) 0.4215(2) 0.1649(3)
C63 C 0.5525(2) 0.57539(17) 0.2781(2)
C64 C 0.6203(2) 0.61785(17) 0.3002(2)
C65 C 0.6331(3) 0.63552(18) 0.3774(3)
C66 C 0.7005(3) 0.6730(2) 0.3928(3)
C67 C 0.7522(3) 0.6929(2) 0.3337(4)
C68 C 0.7446(3) 0.67382(19) 0.2579(4)
C69 C 0.6768(3) 0.63555(19) 0.2408(3)
C70 C 0.1350(4) 0.7729(2) 0.0823(3)
H1 H 0.07590 0.44290 0.47090
H2 H 0.04940 0.42770 0.38470
H3 H 0.13830 0.35940 0.43620
H4 H 0.21600 0.39790 0.46260
H5 H 0.09490 0.29690 0.35820
H6 H -0.00510 0.24680 0.27640
H7 H -0.01050 0.26070 0.14010
H8 H 0.08020 0.32630 0.08490
H9 H 0.16110 0.40250 0.02150
H10 H 0.10150 0.43920 0.07240
H11 H 0.19510 0.49180 -0.00290
H12 H 0.28290 0.46110 0.02510
H13 H 0.17710 0.60210 0.41580
H14 H 0.07310 0.67160 0.41500
H15 H -0.08250 0.65880 0.37940
H16 H -0.13640 0.57570 0.34530
H17 H -0.03260 0.50530 0.34770
H18 H 0.36240 0.48800 0.43190
H19 H 0.44650 0.50400 0.54930
H20 H 0.36980 0.53350 0.66130
H21 H 0.20890 0.54570 0.65580
H22 H 0.12510 0.53090 0.53860
H23 H 0.39500 0.40190 0.40960
H24 H 0.53370 0.35600 0.42610
H25 H 0.54930 0.27290 0.37410
H26 H 0.42540 0.23560 0.30410
H27 H 0.28680 0.28130 0.28470
H28 H 0.23080 0.32620 0.02610
H29 H 0.34270 0.26790 -0.01670
H30 H 0.48820 0.26350 0.04950
H31 H 0.52320 0.32170 0.15120
H32 H 0.41250 0.38280 0.19030
H33 H 0.17210 0.57560 -0.01100
H34 H 0.06490 0.64140 -0.03510
H35 H -0.03200 0.67030 0.06520
H36 H -0.01160 0.63640 0.19220
H37 H 0.09840 0.57180 0.21840
H38 H 0.42490 0.48880 0.09440
H39 H 0.56320 0.53040 0.06270
H40 H 0.56420 0.62070 0.04300
H41 H 0.43000 0.66880 0.06430
H42 H 0.29280 0.62690 0.10040
H43 H 0.39630 0.60530 0.44240
H44 H 0.32710 0.68170 0.48450
H45 H 0.37090 0.74730 0.27300
H46 H 0.44150 0.67100 0.23070
H47 H 0.22660 0.76830 0.39660
H48 H 0.31660 0.80000 0.38290
H49 H 0.30040 0.77440 0.46420
H50 H -0.06300 0.38210 0.22260
H51 H -0.22070 0.36230 0.20390
H52 H -0.27740 0.51180 0.15510
H53 H -0.11890 0.53280 0.17210
H54 H -0.37820 0.41260 0.11120
H55 H -0.40330 0.45060 0.17850
H56 H -0.38140 0.39280 0.19750
H57 H 0.59610 0.62190 0.41810
H58 H 0.71040 0.68490 0.44530
H59 H 0.79440 0.72050 0.34500
H60 H 0.78450 0.68600 0.21810
H61 H 0.66920 0.62190 0.18900
H62 H 0.07130 0.76580 0.09150
H63 H 0.14820 0.76500 0.02900
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
W1 S1 2.536 1_555 1_555
Cl2 C70 1.741 1_555 1_555
Cl3 C70 1.771 1_555 1_555
S1 C47 1.680 1_555 1_555
S2 W1 2.506 1_555 1_555
P1 W1 2.493 1_555 1_555
P2 W1 2.501 1_555 1_555
P3 W1 2.490 1_555 1_555
P4 W1 2.531 1_555 1_555
O1 C63 1.210 1_555 1_555
N1 C47 1.408 1_555 1_555
N2 C55 1.198 1_555 1_555
C1 P1 1.834 1_555 1_555
C2 P2 1.838 1_555 1_555
C3 P2 1.828 1_555 1_555
C4 C3 1.393 1_555 1_555
C5 C4 1.398 1_555 1_555
C6 C5 1.387 1_555 1_555
C7 C6 1.392 1_555 1_555
C8 P3 1.814 1_555 1_555
C9 P3 1.835 1_555 1_555
C10 P4 1.850 1_555 1_555
C11 P1 1.818 1_555 1_555
C12 C11 1.402 1_555 1_555
C13 C12 1.386 1_555 1_555
C14 C13 1.381 1_555 1_555
C15 C14 1.389 1_555 1_555
C16 C11 1.404 1_555 1_555
C17 P1 1.839 1_555 1_555
C18 C17 1.396 1_555 1_555
C19 C18 1.389 1_555 1_555
C20 C19 1.394 1_555 1_555
C21 C20 1.385 1_555 1_555
C22 C17 1.407 1_555 1_555
C23 P2 1.833 1_555 1_555
C24 C23 1.404 1_555 1_555
C25 C24 1.378 1_555 1_555
C26 C25 1.377 1_555 1_555
C27 C26 1.370 1_555 1_555
C28 C23 1.383 1_555 1_555
C29 P3 1.842 1_555 1_555
C30 C29 1.391 1_555 1_555
C31 C30 1.382 1_555 1_555
C32 C31 1.393 1_555 1_555
C33 C32 1.378 1_555 1_555
C34 C29 1.387 1_555 1_555
C35 P4 1.823 1_555 1_555
C36 C35 1.405 1_555 1_555
C37 C36 1.379 1_555 1_555
C38 C37 1.390 1_555 1_555
C39 C38 1.383 1_555 1_555
C40 C35 1.401 1_555 1_555
C41 P4 1.831 1_555 1_555
C42 C41 1.385 1_555 1_555
C43 C42 1.385 1_555 1_555
C44 C43 1.392 1_555 1_555
C45 C44 1.376 1_555 1_555
C46 C41 1.391 1_555 1_555
C47 S2 1.705 1_555 1_555
C48 N1 1.446 1_555 1_555
C49 C48 1.382 1_555 1_555
C50 C49 1.383 1_555 1_555
C51 C50 1.391 1_555 1_555
C52 C51 1.387 1_555 1_555
C53 C48 1.388 1_555 1_555
C54 C51 1.502 1_555 1_555
C55 W1 1.967 1_555 1_555
C56 N2 1.395 1_555 1_555
C57 C56 1.385 1_555 1_555
C58 C57 1.387 1_555 1_555
C59 C58 1.391 1_555 1_555
C60 C59 1.375 1_555 1_555
C61 C56 1.379 1_555 1_555
C62 C59 1.503 1_555 1_555
C63 N1 1.419 1_555 1_555
C64 C63 1.505 1_555 1_555
C65 C64 1.394 1_555 1_555
C66 C65 1.387 1_555 1_555
C67 C66 1.363 1_555 1_555
C68 C67 1.378 1_555 1_555
C69 C64 1.387 1_555 1_555
C70 H62 0.950 1_555 1_555
H1 C1 0.950 1_555 1_555
H2 C1 0.950 1_555 1_555
H3 C2 0.949 1_555 1_555
H4 C2 0.950 1_555 1_555
H5 C4 0.950 1_555 1_555
H6 C5 0.950 1_555 1_555
H7 C6 0.949 1_555 1_555
H8 C7 0.950 1_555 1_555
H9 C9 0.951 1_555 1_555
H10 C9 0.951 1_555 1_555
H11 C10 0.951 1_555 1_555
H12 C10 0.951 1_555 1_555
H13 C12 0.949 1_555 1_555
H14 C13 0.950 1_555 1_555
H15 C14 0.949 1_555 1_555
H16 C15 0.950 1_555 1_555
H17 C16 0.949 1_555 1_555
H18 C18 0.950 1_555 1_555
H19 C19 0.950 1_555 1_555
H20 C20 0.950 1_555 1_555
H21 C21 0.950 1_555 1_555
H22 C22 0.950 1_555 1_555
H23 C24 0.950 1_555 1_555
H24 C25 0.950 1_555 1_555
H25 C26 0.951 1_555 1_555
H26 C27 0.949 1_555 1_555
H27 C28 0.949 1_555 1_555
H28 C30 0.950 1_555 1_555
H29 C31 0.950 1_555 1_555
H30 C32 0.951 1_555 1_555
H31 C33 0.950 1_555 1_555
H32 C34 0.949 1_555 1_555
H33 C36 0.951 1_555 1_555
H34 C37 0.950 1_555 1_555
H35 C38 0.951 1_555 1_555
H36 C39 0.950 1_555 1_555
H37 C40 0.950 1_555 1_555
H38 C42 0.949 1_555 1_555
H39 C43 0.950 1_555 1_555
H40 C44 0.951 1_555 1_555
H41 C45 0.951 1_555 1_555
H42 C46 0.949 1_555 1_555
H43 C49 0.950 1_555 1_555
H44 C50 0.948 1_555 1_555
H45 C52 0.951 1_555 1_555
H46 C53 0.949 1_555 1_555
H47 C54 0.950 1_555 1_555
H48 C54 0.951 1_555 1_555
H49 C54 0.949 1_555 1_555
H50 C57 0.950 1_555 1_555
H51 C58 0.951 1_555 1_555
H52 C60 0.950 1_555 1_555
H53 C61 0.950 1_555 1_555
H54 C62 0.950 1_555 1_555
H55 C62 0.950 1_555 1_555
H56 C62 0.951 1_555 1_555
H57 C65 0.949 1_555 1_555
H58 C66 0.949 1_555 1_555
H59 C67 0.950 1_555 1_555
H60 C68 0.950 1_555 1_555
H61 C69 0.950 1_555 1_555
H63 C70 0.951 1_555 1_555
C1 C2 1.531 1_555 1_555
C3 C8 1.400 1_555 1_555
C7 C8 1.386 1_555 1_555
C9 C10 1.521 1_555 1_555
C15 C16 1.394 1_555 1_555
C21 C22 1.384 1_555 1_555
C27 C28 1.389 1_555 1_555
C33 C34 1.394 1_555 1_555
C39 C40 1.389 1_555 1_555
C45 C46 1.396 1_555 1_555
C52 C53 1.384 1_555 1_555
C60 C61 1.399 1_555 1_555
C68 C69 1.410 1_555 1_555
#END

data_CSD_CIF_PEDLIV
_audit_creation_date 2013-02-22
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD PEDLIV
_database_code_depnum_ccdc_archive 'CCDC 907785'
_chemical_formula_sum 'C54 H44 Cl4 Cu2 N12 O4'
_chemical_formula_moiety
;
(C18 H14 Cl1 Cu1 N4 O1 1+)n,n(H2 O1),3n(Cl1 1-),n(C36 H28 Cu1 N8 O2 2+)
;
_journal_coden_Cambridge 1135
_journal_volume 22
_journal_year 2012
_journal_page_first 310
_journal_name_full 'Mendeleev Commun. '
loop_
_publ_author_name
"Jin-Song Hu"
"Xi-Hui Liu"
"Jian-Jun Shi"
"Jie He"
_chemical_name_systematic
;
catena-([2]-(bis(μ₂-bis(4-(1H-imidazol-1-yl)phenyl) 
ether)-copper(ii))-((μ₂-bis(4-(1H-imidazol-1-yl)phenyl) 
ether)-chloro-copper(ii))-polycatenate trichloride monohydrate)
;
_cell_volume   2520.705
_exptl_crystal_colour 'blue'
_exptl_crystal_density_diffrn 1.573
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0387
_refine_ls_wR_factor_gt 0.0387
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a 8.8567(7)
_cell_length_b 18.4590(15)
_cell_length_c 15.4191(12)
_cell_angle_alpha 90
_cell_angle_beta 90.509(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
Cu 1.32
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.6136(5) 0.2953(3) 0.7544(3)
H1 H 0.64560 0.28590 0.81090
C2 C 0.7021(5) 0.3164(3) 0.6908(3)
H2 H 0.80560 0.32440 0.69450
C3 C 0.4719(4) 0.3076(2) 0.6437(2)
H3 H 0.38800 0.30900 0.60710
C4 C 0.6600(4) 0.3444(2) 0.5340(2)
C5 C 0.8034(4) 0.3738(2) 0.5227(3)
H4 H 0.86800 0.38060 0.56990
C6 C 0.8483(4) 0.3928(2) 0.4394(3)
H5 H 0.94510 0.41070 0.43090
C7 C 0.7520(4) 0.3856(2) 0.3700(3)
C8 C 0.6111(4) 0.3562(2) 0.3808(3)
H6 H 0.54650 0.35020 0.33350
C9 C 0.5664(4) 0.3356(2) 0.4624(3)
H7 H 0.47120 0.31530 0.46970
C10 C 0.7180(4) 0.4039(2) 0.2194(3)
C11 C 0.6053(4) 0.4536(2) 0.2039(3)
H8 H 0.58550 0.48990 0.24400
C12 C 0.5215(4) 0.4491(2) 0.1277(3)
H9 H 0.44540 0.48260 0.11640
C13 C 0.5510(4) 0.3949(2) 0.0687(2)
C14 C 0.6666(5) 0.3464(2) 0.0846(3)
H10 H 0.68870 0.31100 0.04370
C15 C 0.7499(5) 0.3499(2) 0.1609(3)
H11 H 0.82600 0.31640 0.17230
C16 C 0.4052(5) 0.4439(2) -0.0579(3)
H12 H 0.41120 0.49330 -0.04700
C17 C 0.3364(5) 0.4112(3) -0.1261(3)
H13 H 0.28830 0.43510 -0.17170
C18 C 0.4271(5) 0.3260(2) -0.0462(3)
H14 H 0.45320 0.28040 -0.02510
C19 C 0.1523(5) 0.1961(2) 0.6383(3)
H15 H 0.14390 0.24100 0.61120
C20 C 0.1293(6) 0.0813(3) 0.6639(3)
H16 H 0.10480 0.03250 0.65970
C21 C 0.2063(5) 0.1139(3) 0.7289(3)
H17 H 0.24370 0.09070 0.77800
C22 C 0.0093(5) 0.1277(2) 0.5267(3)
C23 C -0.0803(6) 0.1831(3) 0.4999(4)
H18 H -0.09070 0.22420 0.53410
C24 C -0.1567(6) 0.1780(3) 0.4205(3)
H19 H -0.21340 0.21680 0.39990
C25 C -0.1479(5) 0.1169(3) 0.3746(3)
C26 C -0.0601(6) 0.0615(3) 0.3999(3)
H20 H -0.05360 0.02000 0.36590
C27 C 0.0209(5) 0.0666(2) 0.4771(3)
H21 H 0.08270 0.02870 0.49510
C28 C -0.1769(4) 0.1316(2) 0.2226(3)
C29 C -0.0405(4) 0.1659(2) 0.2137(3)
H22 H 0.01980 0.17560 0.26200
C30 C 0.0061(4) 0.1858(2) 0.1319(3)
H23 H 0.09810 0.20940 0.12520
C31 C -0.0817(4) 0.1711(2) 0.0604(2)
C32 C -0.2182(4) 0.1372(3) 0.0686(3)
H24 H -0.27830 0.12760 0.02020
C33 C -0.2648(5) 0.1174(3) 0.1510(3)
H25 H -0.35710 0.09420 0.15780
C34 C 0.1078(4) 0.2101(2) -0.0485(3)
H26 H 0.19240 0.20690 -0.01250
C35 C -0.0336(4) 0.2278(3) -0.1590(3)
H27 H -0.06520 0.23940 -0.21500
C36 C -0.1266(5) 0.2046(3) -0.0943(3)
H28 H -0.23060 0.19790 -0.09730
C37 C 1.0142(5) 0.4825(2) 1.0864(3)
H29 H 0.98830 0.52860 1.10560
C38 C 1.0331(5) 0.3867(2) 1.0054(3)
H30 H 1.02360 0.35400 0.95970
C39 C 1.1103(5) 0.3769(3) 1.0788(3)
H31 H 1.16430 0.33520 1.09270
C40 C 0.8764(4) 0.4891(2) 0.9467(3)
C41 C 0.7704(4) 0.5387(2) 0.9719(3)
H32 H 0.75460 0.54770 1.03040
C42 C 0.6880(4) 0.5746(2) 0.9102(3)
H33 H 0.61780 0.60940 0.92660
C43 C 0.7087(4) 0.5593(2) 0.8235(3)
C44 C 0.8101(5) 0.5073(2) 0.7970(3)
H34 H 0.81990 0.49580 0.73870
C45 C 0.8975(5) 0.4725(2) 0.8602(3)
H35 H 0.96940 0.43840 0.84430
C46 C 0.5975(5) 0.5842(3) 0.6798(3)
C47 C 0.6170(5) 0.6371(3) 0.6202(3)
H36 H 0.66730 0.67960 0.63490
C48 C 0.5615(5) 0.6270(3) 0.5374(3)
H37 H 0.57620 0.66260 0.49570
C49 C 0.4843(4) 0.5646(2) 0.5159(3)
C50 C 0.4693(5) 0.5108(2) 0.5772(3)
H38 H 0.42050 0.46780 0.56300
C51 C 0.5266(5) 0.5209(2) 0.6590(3)
H39 H 0.51710 0.48460 0.70040
C52 C 0.4139(7) 0.6085(3) 0.3663(4)
H40 H 0.46210 0.65320 0.36680
C53 C 0.3305(7) 0.5810(3) 0.3023(3)
H41 H 0.30920 0.60450 0.25030
C54 C 0.3339(5) 0.5020(3) 0.4014(3)
H42 H 0.31710 0.45960 0.43230
Cl1 Cl 1.19907(19) 0.32804(8) 1.30918(9)
Cl2 Cl 0.2128(5) 0.3497(4) 0.5097(3)
Cl3 Cl 0.09788(11) 0.36799(6) 0.69819(7)
Cl4 Cl 0.47100(11) 0.15642(6) 0.89355(7)
Cu1 Cu 0.29019(5) 0.26028(3) 0.79779(3)
Cu2 Cu 1.18416(7) 0.44411(4) 1.24692(4)
N1 N 0.4670(3) 0.28927(19) 0.7247(2)
N2 N 0.6137(3) 0.32426(18) 0.6187(2)
N3 N 0.4647(4) 0.38883(18) -0.0081(2)
N4 N 0.3484(4) 0.33749(19) -0.1176(2)
N5 N 0.2213(4) 0.18548(18) 0.7120(2)
N6 N 0.0947(4) 0.13437(18) 0.6061(2)
N7 N -0.0333(3) 0.19344(17) -0.0242(2)
N8 N 0.1106(3) 0.23146(18) -0.1301(2)
N9 N 1.0997(4) 0.4362(2) 1.1309(2)
N10 N 0.9702(4) 0.45427(19) 1.0104(2)
N11 N 0.4150(4) 0.5578(2) 0.4317(2)
N12 N 0.2809(4) 0.5139(2) 0.3232(3)
O1 O -0.2357(4) 0.1097(2) 0.29981(19)
O2 O 0.8083(3) 0.40928(19) 0.29285(18)
O3 O 0.6311(4) 0.60417(17) 0.7653(2)
O4 O 0.6299(5) 0.7525(2) 0.8474(3)
H43 H 0.59270 0.71510 0.82320
H44 H 0.61050 0.78960 0.81660
Cu1* Cu 0.29019(5) 0.26028(3) -0.20221(3)
Cu2* Cu 0.18416(7) 0.44411(4) 0.24692(4)
N4* N 0.3484(4) 0.33749(19) 0.8824(2)
N8* N 0.1106(3) 0.23146(18) 0.8699(2)
N12* N 1.2809(4) 0.5139(2) 1.3232(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 H1 0.930 1_555 1_555
C2 C1 1.320 1_555 1_555
H2 C2 0.930 1_555 1_555
C3 H3 0.929 1_555 1_555
C4 C5 1.393 1_555 1_555
C5 H4 0.930 1_555 1_555
C6 C5 1.393 1_555 1_555
H5 C6 0.929 1_555 1_555
C7 C6 1.369 1_555 1_555
C8 C7 1.372 1_555 1_555
H6 C8 0.930 1_555 1_555
C9 C4 1.384 1_555 1_555
H7 C9 0.930 1_555 1_555
C10 C11 1.375 1_555 1_555
C11 H8 0.929 1_555 1_555
C12 C11 1.387 1_555 1_555
H9 C12 0.930 1_555 1_555
C13 C12 1.379 1_555 1_555
C14 C13 1.380 1_555 1_555
H10 C14 0.930 1_555 1_555
C15 C10 1.375 1_555 1_555
H11 C15 0.930 1_555 1_555
C16 H12 0.929 1_555 1_555
C17 C16 1.353 1_555 1_555
H13 C17 0.930 1_555 1_555
C18 H14 0.931 1_555 1_555
C19 H15 0.931 1_555 1_555
C20 H16 0.929 1_555 1_555
C21 C20 1.349 1_555 1_555
H17 C21 0.928 1_555 1_555
C22 C23 1.357 1_555 1_555
C23 H18 0.929 1_555 1_555
C24 C23 1.397 1_555 1_555
H19 C24 0.929 1_555 1_555
C25 C24 1.334 1_555 1_555
C26 C25 1.341 1_555 1_555
H20 C26 0.930 1_555 1_555
C27 C22 1.367 1_555 1_555
H21 C27 0.929 1_555 1_555
C28 C29 1.372 1_555 1_555
C29 H22 0.930 1_555 1_555
C30 C29 1.380 1_555 1_555
H23 C30 0.931 1_555 1_555
C31 C30 1.371 1_555 1_555
C32 C31 1.368 1_555 1_555
H24 C32 0.930 1_555 1_555
C33 C28 1.371 1_555 1_555
H25 C33 0.930 1_555 1_555
C34 H26 0.930 1_555 1_555
C35 H27 0.930 1_555 1_555
C36 C35 1.368 1_555 1_555
H28 C36 0.930 1_555 1_555
C37 H29 0.930 1_555 1_555
C38 H30 0.931 1_555 1_555
C39 C38 1.329 1_555 1_555
H31 C39 0.930 1_555 1_555
C40 C41 1.370 1_555 1_555
C41 H32 0.929 1_555 1_555
C42 C41 1.365 1_555 1_555
H33 C42 0.931 1_555 1_555
C43 C42 1.380 1_555 1_555
C44 C43 1.379 1_555 1_555
H34 C44 0.928 1_555 1_555
C45 C40 1.383 1_555 1_555
H35 C45 0.930 1_555 1_555
C46 C47 1.353 1_555 1_555
C47 H36 0.929 1_555 1_555
C48 C47 1.377 1_555 1_555
H37 C48 0.929 1_555 1_555
C49 C48 1.378 1_555 1_555
C50 C49 1.378 1_555 1_555
H38 C50 0.929 1_555 1_555
C51 C46 1.363 1_555 1_555
H39 C51 0.930 1_555 1_555
C52 H40 0.929 1_555 1_555
C53 C52 1.328 1_555 1_555
H41 C53 0.929 1_555 1_555
C54 H42 0.929 1_555 1_555
Cl1 Cu2 2.351 1_555 1_555
Cu1 N1 2.010 1_555 1_555
Cu2 N9 1.938 1_555 1_555
N1 C1 1.377 1_555 1_555
N2 C2 1.362 1_555 1_555
N3 C13 1.408 1_555 1_555
N4 C17 1.371 1_555 1_555
N5 C19 1.300 1_555 1_555
N6 C19 1.342 1_555 1_555
N7 C31 1.437 1_555 1_555
N8 C34 1.319 1_555 1_555
N9 C37 1.329 1_555 1_555
N10 C37 1.337 1_555 1_555
N11 C49 1.437 1_555 1_555
N12 C53 1.354 1_555 1_555
O1 C25 1.392 1_555 1_555
O2 C7 1.366 1_555 1_555
O3 C43 1.397 1_555 1_555
O4 H43 0.850 1_555 1_555
H44 O4 0.850 1_555 1_555
Cu1* N4 1.997 1_555 1_555
Cu2* N12 1.939 1_555 1_555
N4* Cu1 1.997 1_555 1_555
N8* Cu1 2.020 1_555 1_555
N12* Cu2 1.939 1_555 1_555
C3 N1 1.295 1_555 1_555
C3 N2 1.352 1_555 1_555
C4 N2 1.422 1_555 1_555
C8 C9 1.376 1_555 1_555
C10 O2 1.384 1_555 1_555
C14 C15 1.385 1_555 1_555
C16 N3 1.376 1_555 1_555
C18 N3 1.341 1_555 1_555
C18 N4 1.315 1_555 1_555
C20 N6 1.358 1_555 1_555
C21 N5 1.354 1_555 1_555
C22 N6 1.439 1_555 1_555
C26 C27 1.388 1_555 1_555
C28 O1 1.365 1_555 1_555
C32 C33 1.388 1_555 1_555
C34 N7 1.343 1_555 1_555
C35 N8 1.351 1_555 1_555
C36 N7 1.370 1_555 1_555
C38 N10 1.368 1_555 1_555
C39 N9 1.362 1_555 1_555
C40 N10 1.433 1_555 1_555
C44 C45 1.396 1_555 1_555
C46 O3 1.398 1_555 1_555
C50 C51 1.368 1_555 1_555
C52 N11 1.376 1_555 1_555
C54 N11 1.338 1_555 1_555
C54 N12 1.309 1_555 1_555
Cu1 N5 2.004 1_555 1_555
N8 Cu1* 2.020 1_555 1_555
#END

data_CSD_CIF_PEKXOS
_audit_creation_date 1994-02-02
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD PEKXOS
_database_code_depnum_ccdc_fiz 'CSD 56851'
_chemical_formula_sum 'C72 H60 Cl2 N4 P4 W1'
_chemical_formula_moiety
;
C72 H60 N4 P4 W1 2+,2(Cl1 1-)
;
_journal_coden_Cambridge 29
_journal_volume 619
_journal_year 1993
_journal_page_first 999
_journal_name_full 'Z.Anorg.Allg.Chem. '
loop_
_publ_author_name
"E.Rentschler"
"D.Nusshar"
"F.Weller"
"K.Dehnicke"
_chemical_name_systematic
;
tetrakis(Triphenylphosphorane-iminato)-tungsten dichloride
;
_cell_volume   6378.581
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.42
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.045
_refine_ls_wR_factor_gt 0.045
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 12.065(2)
_cell_length_b 22.253(2)
_cell_length_c 24.210(3)
_cell_angle_alpha 90
_cell_angle_beta 101.09(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
P 1.05
W 1.37
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
W1 W 0.18209(3) 0.22729(2) 0.16844(2)
P1 P 0.2397(2) 0.1533(2) 0.0560(1)
P2 P 0.3785(2) 0.3291(2) 0.2165(1)
P3 P 0.1775(3) 0.1476(2) 0.2845(1)
P4 P -0.0764(2) 0.2869(1) 0.1286(1)
N1 N 0.2290(6) 0.1948(4) 0.1091(3)
N2 N 0.2693(6) 0.2933(4) 0.1904(3)
N3 N 0.1969(7) 0.1744(5) 0.2263(3)
N4 N 0.0356(5) 0.2483(4) 0.1476(3)
C1 C 0.3337(6) 0.0913(4) 0.0756(3)
C2 C 0.3356(6) 0.0430(4) 0.0391(3)
C3 C 0.4153(6) -0.0027(4) 0.0532(3)
C4 C 0.4932(6) 0.0000(4) 0.1039(3)
C5 C 0.4914(6) 0.0483(4) 0.1404(3)
C6 C 0.4116(6) 0.0940(4) 0.1263(3)
C7 C 0.2939(6) 0.1975(3) 0.0054(3)
C8 C 0.3346(6) 0.1705(3) -0.0388(3)
C9 C 0.3744(6) 0.2061(3) -0.0783(3)
C10 C 0.3735(6) 0.2686(3) -0.0736(3)
C11 C 0.3328(6) 0.2955(3) -0.0294(3)
C12 C 0.2930(6) 0.2599(3) 0.0101(3)
C13 C 0.1064(7) 0.1235(3) 0.0239(3)
C14 C 0.0526(7) 0.0841(3) 0.0551(3)
C15 C -0.0553(7) 0.0626(3) 0.0326(3)
C16 C -0.1094(7) 0.0805(3) -0.0211(3)
C17 C -0.0556(7) 0.1199(3) -0.0523(3)
C18 C 0.0523(7) 0.1414(3) -0.0297(3)
C19 C 0.3468(5) 0.3864(5) 0.2630(4)
C20 C 0.4315(5) 0.4204(5) 0.2962(4)
C21 C 0.4028(5) 0.4676(5) 0.3288(4)
C22 C 0.2894(5) 0.4807(5) 0.3280(4)
C23 C 0.2047(5) 0.4467(5) 0.2948(4)
C24 C 0.2334(5) 0.3996(5) 0.2622(4)
C25 C 0.4814(9) 0.2797(5) 0.2546(3)
C26 C 0.5403(9) 0.2421(5) 0.2243(3)
C27 C 0.6155(9) 0.1995(5) 0.2524(3)
C28 C 0.6316(9) 0.1944(5) 0.3108(3)
C29 C 0.5727(9) 0.2320(5) 0.3412(3)
C30 C 0.4975(9) 0.2747(5) 0.3131(3)
C31 C 0.4386(8) 0.3666(6) 0.1634(5)
C32 C 0.3691(8) 0.3792(6) 0.1116(5)
C33 C 0.4092(8) 0.4151(6) 0.0725(5)
C34 C 0.5186(8) 0.4384(6) 0.0850(5)
C35 C 0.5880(8) 0.4257(6) 0.1368(5)
C36 C 0.5480(8) 0.3898(6) 0.1760(5)
C37 C 0.1917(7) 0.2049(5) 0.3371(3)
C38 C 0.1336(7) 0.2589(5) 0.3245(3)
C39 C 0.1366(7) 0.3026(5) 0.3661(3)
C40 C 0.1979(7) 0.2923(5) 0.4203(3)
C41 C 0.2560(7) 0.2383(5) 0.4329(3)
C42 C 0.2529(7) 0.1946(5) 0.3913(3)
C43 C 0.039(1) 0.1175(5) 0.2779(4)
C44 C -0.011(1) 0.1129(5) 0.3250(4)
C45 C -0.116(1) 0.0854(5) 0.3204(4)
C46 C -0.171(1) 0.0627(5) 0.2687(4)
C47 C -0.121(1) 0.0673(5) 0.2216(4)
C48 C -0.016(1) 0.0947(5) 0.2262(4)
C49 C 0.277(1) 0.0903(5) 0.3079(4)
C50 C 0.389(1) 0.1014(5) 0.3030(4)
C51 C 0.475(1) 0.0622(5) 0.3275(4)
C52 C 0.449(1) 0.0118(5) 0.3569(4)
C53 C 0.337(1) 0.0006(5) 0.3618(4)
C54 C 0.252(1) 0.0399(5) 0.3373(4)
C55 C -0.1118(6) 0.3283(4) 0.1862(3)
C56 C -0.0834(6) 0.3888(4) 0.1945(3)
C57 C -0.1100(6) 0.4195(4) 0.2405(3)
C58 C -0.1650(6) 0.3896(4) 0.2781(3)
C59 C -0.1934(6) 0.3291(4) 0.2698(3)
C60 C -0.1668(6) 0.2984(4) 0.2238(3)
C61 C -0.1942(7) 0.2386(3) 0.1031(3)
C62 C -0.3014(7) 0.2631(3) 0.0845(3)
C63 C -0.3932(7) 0.2255(3) 0.0651(3)
C64 C -0.3779(7) 0.1634(3) 0.0643(3)
C65 C -0.2707(7) 0.1388(3) 0.0829(3)
C66 C -0.1789(7) 0.1764(3) 0.1022(3)
C67 C -0.0587(6) 0.3378(4) 0.0727(4)
C68 C -0.1317(6) 0.3861(4) 0.0566(4)
C69 C -0.1127(6) 0.4252(4) 0.0144(4)
C70 C -0.0206(6) 0.4160(4) -0.0118(4)
C71 C 0.0525(6) 0.3678(4) 0.0043(4)
C72 C 0.0334(6) 0.3287(4) 0.0465(4)
H1 H 0.2819(6) 0.0411(4) 0.0043(3)
H2 H 0.4165(6) -0.0359(4) 0.0281(3)
H3 H 0.5480(6) -0.0314(4) 0.1136(3)
H4 H 0.5450(6) 0.0502(4) 0.1752(3)
H5 H 0.4104(6) 0.1272(4) 0.1514(3)
H6 H 0.3352(6) 0.1275(3) -0.0420(3)
H7 H 0.4024(6) 0.1875(3) -0.1087(3)
H8 H 0.4009(6) 0.2930(3) -0.1008(3)
H9 H 0.3322(6) 0.3385(3) -0.0262(3)
H10 H 0.2650(6) 0.2785(3) 0.0405(3)
H11 H 0.0898(7) 0.0718(3) 0.0920(3)
H12 H -0.0924(7) 0.0355(3) 0.0540(3)
H13 H -0.1837(7) 0.0657(3) -0.0366(3)
H14 H -0.0928(7) 0.1322(3) -0.0892(3)
H15 H 0.0893(7) 0.1685(3) -0.0512(3)
H16 H 0.5095(5) 0.4114(5) 0.2967(4)
H17 H 0.4610(5) 0.4910(5) 0.3516(4)
H18 H 0.2696(5) 0.5132(5) 0.3504(4)
H19 H 0.1267(5) 0.4558(5) 0.2943(4)
H20 H 0.1752(5) 0.3762(5) 0.2394(4)
H21 H 0.5592(9) 0.2455(5) 0.1841(3)
H22 H 0.6561(9) 0.1736(5) 0.2315(3)
H23 H 0.6834(9) 0.1651(5) 0.3302(3)
H24 H 0.5838(9) 0.2286(5) 0.3814(3)
H25 H 0.4569(9) 0.3005(5) 0.3339(3)
H26 H 0.2938(8) 0.3632(6) 0.1030(5)
H27 H 0.3614(8) 0.4239(6) 0.0368(5)
H28 H 0.5462(8) 0.4631(6) 0.0581(5)
H29 H 0.6633(8) 0.4417(6) 0.1455(5)
H30 H 0.5957(8) 0.3811(6) 0.2116(5)
H31 H 0.0914(7) 0.2661(5) 0.2872(3)
H32 H 0.0966(7) 0.3398(5) 0.3575(3)
H33 H 0.2000(7) 0.3223(5) 0.4489(3)
H34 H 0.2981(7) 0.2312(5) 0.4702(3)
H35 H 0.2929(7) 0.1574(5) 0.3999(3)
H36 H 0.027(1) 0.1285(5) 0.3606(4)
H37 H -0.151(1) 0.0822(5) 0.3528(4)
H38 H -0.244(1) 0.0438(5) 0.2655(4)
H39 H -0.159(1) 0.0516(5) 0.1860(4)
H40 H 0.019(1) 0.0979(5) 0.1938(4)
H41 H 0.407(1) 0.1361(5) 0.2828(4)
H42 H 0.552(1) 0.0698(5) 0.3241(4)
H43 H 0.508(1) -0.0152(5) 0.3738(4)
H44 H 0.320(1) -0.0341(5) 0.3820(4)
H45 H 0.175(1) 0.0322(5) 0.3407(4)
H46 H -0.0455(6) 0.4093(4) 0.1686(3)
H47 H -0.0905(6) 0.4611(4) 0.2462(3)
H48 H -0.1834(6) 0.4107(4) 0.3098(3)
H49 H -0.2313(6) 0.3085(4) 0.2957(3)
H50 H -0.1863(6) 0.2567(4) 0.2181(3)
H51 H -0.3119(7) 0.3058(3) 0.0851(3)
H52 H -0.4670(7) 0.2423(3) 0.0524(3)
H53 H -0.4411(7) 0.1375(3) 0.0510(3)
H54 H -0.2601(7) 0.0961(3) 0.0823(3)
H55 H -0.1051(7) 0.1596(3) 0.1150(3)
H56 H -0.1951(6) 0.3923(4) 0.0746(4)
H57 H -0.1629(6) 0.4583(4) 0.0033(4)
H58 H -0.0075(6) 0.4429(4) -0.0409(4)
H59 H 0.1158(6) 0.3615(4) -0.0137(4)
H60 H 0.0837(6) 0.2955(4) 0.0576(4)
Cl1 Cl 0.7166(2) 0.46212 0.3885(1)
Cl2 Cl 0.7444(2) 0.0461(2) 0.4280(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
W1 N1 1.794 1_555 1_555
P1 N1 1.608 1_555 1_555
P2 N2 1.565 1_555 1_555
P3 N3 1.588 1_555 1_555
P4 N4 1.593 1_555 1_555
N2 W1 1.825 1_555 1_555
N3 W1 1.812 1_555 1_555
N4 W1 1.804 1_555 1_555
C1 P1 1.791 1_555 1_555
C2 C1 1.394 1_555 1_555
C3 C2 1.396 1_555 1_555
C4 C3 1.396 1_555 1_555
C5 C4 1.394 1_555 1_555
C6 C1 1.396 1_555 1_555
C7 P1 1.790 1_555 1_555
C8 C7 1.396 1_555 1_555
C9 C8 1.396 1_555 1_555
C10 C9 1.396 1_555 1_555
C11 C10 1.395 1_555 1_555
C12 C7 1.393 1_555 1_555
C13 P1 1.775 1_555 1_555
C14 C13 1.396 1_555 1_555
C15 C14 1.396 1_555 1_555
C16 C15 1.396 1_555 1_555
C17 C16 1.396 1_555 1_555
C18 C13 1.394 1_555 1_555
C19 P2 1.790 1_555 1_555
C20 C19 1.395 1_555 1_555
C21 C20 1.397 1_555 1_555
C22 C21 1.395 1_555 1_555
C23 C22 1.395 1_555 1_555
C24 C19 1.396 1_555 1_555
C25 P2 1.778 1_555 1_555
C26 C25 1.394 1_555 1_555
C27 C26 1.395 1_555 1_555
C28 C27 1.394 1_555 1_555
C29 C28 1.396 1_555 1_555
C30 C25 1.396 1_555 1_555
C31 P2 1.798 1_555 1_555
C32 C31 1.396 1_555 1_555
C33 C32 1.394 1_555 1_555
C34 C33 1.396 1_555 1_555
C35 C34 1.396 1_555 1_555
C36 C31 1.395 1_555 1_555
C37 P3 1.787 1_555 1_555
C38 C37 1.395 1_555 1_555
C39 C38 1.395 1_555 1_555
C40 C39 1.396 1_555 1_555
C41 C40 1.395 1_555 1_555
C42 C37 1.395 1_555 1_555
C43 P3 1.779 1_555 1_555
C44 C43 1.393 1_555 1_555
C45 C44 1.392 1_555 1_555
C46 C45 1.394 1_555 1_555
C47 C46 1.393 1_555 1_555
C48 C43 1.395 1_555 1_555
C49 P3 1.768 1_555 1_555
C50 C49 1.401 1_555 1_555
C51 C50 1.397 1_555 1_555
C52 C51 1.396 1_555 1_555
C53 C52 1.401 1_555 1_555
C54 C49 1.392 1_555 1_555
C55 P4 1.790 1_555 1_555
C56 C55 1.394 1_555 1_555
C57 C56 1.396 1_555 1_555
C58 C57 1.394 1_555 1_555
C59 C58 1.394 1_555 1_555
C60 C55 1.394 1_555 1_555
C61 P4 1.794 1_555 1_555
C62 C61 1.396 1_555 1_555
C63 C62 1.395 1_555 1_555
C64 C63 1.395 1_555 1_555
C65 C64 1.397 1_555 1_555
C66 C61 1.397 1_555 1_555
C67 P4 1.809 1_555 1_555
C68 C67 1.397 1_555 1_555
C69 C68 1.394 1_555 1_555
C70 C69 1.396 1_555 1_555
C71 C70 1.396 1_555 1_555
C72 C67 1.396 1_555 1_555
H1 C2 0.960 1_555 1_555
H2 C3 0.958 1_555 1_555
H3 C4 0.960 1_555 1_555
H4 C5 0.959 1_555 1_555
H5 C6 0.958 1_555 1_555
H6 C8 0.960 1_555 1_555
H7 C9 0.961 1_555 1_555
H8 C10 0.960 1_555 1_555
H9 C11 0.960 1_555 1_555
H10 C12 0.961 1_555 1_555
H11 C14 0.959 1_555 1_555
H12 C15 0.960 1_555 1_555
H13 C16 0.961 1_555 1_555
H14 C17 0.959 1_555 1_555
H15 C18 0.961 1_555 1_555
H16 C20 0.960 1_555 1_555
H17 C21 0.959 1_555 1_555
H18 C22 0.961 1_555 1_555
H19 C23 0.960 1_555 1_555
H20 C24 0.959 1_555 1_555
H21 C26 1.044 1_555 1_555
H22 C27 0.961 1_555 1_555
H23 C28 0.961 1_555 1_555
H24 C29 0.960 1_555 1_555
H25 C30 0.958 1_555 1_555
H26 C32 0.961 1_555 1_555
H27 C33 0.962 1_555 1_555
H28 C34 0.959 1_555 1_555
H29 C35 0.961 1_555 1_555
H30 C36 0.960 1_555 1_555
H31 C38 0.961 1_555 1_555
H32 C39 0.961 1_555 1_555
H33 C40 0.959 1_555 1_555
H34 C41 0.960 1_555 1_555
H35 C42 0.961 1_555 1_555
H36 C44 0.960 1_555 1_555
H37 C45 0.962 1_555 1_555
H38 C46 0.966 1_555 1_555
H39 C47 0.961 1_555 1_555
H40 C48 0.962 1_555 1_555
H41 C50 0.961 1_555 1_555
H42 C51 0.963 1_555 1_555
H43 C52 0.961 1_555 1_555
H44 C53 0.957 1_555 1_555
H45 C54 0.964 1_555 1_555
H46 C56 0.960 1_555 1_555
H47 C57 0.959 1_555 1_555
H48 C58 0.961 1_555 1_555
H49 C59 0.961 1_555 1_555
H50 C60 0.961 1_555 1_555
H51 C62 0.959 1_555 1_555
H52 C63 0.960 1_555 1_555
H53 C64 0.961 1_555 1_555
H54 C65 0.959 1_555 1_555
H55 C66 0.960 1_555 1_555
H56 C68 0.960 1_555 1_555
H57 C69 0.959 1_555 1_555
H58 C70 0.960 1_555 1_555
H59 C71 0.960 1_555 1_555
H60 C72 0.961 1_555 1_555
C5 C6 1.397 1_555 1_555
C11 C12 1.396 1_555 1_555
C17 C18 1.396 1_555 1_555
C23 C24 1.395 1_555 1_555
C29 C30 1.397 1_555 1_555
C35 C36 1.396 1_555 1_555
C41 C42 1.395 1_555 1_555
C47 C48 1.391 1_555 1_555
C53 C54 1.391 1_555 1_555
C59 C60 1.396 1_555 1_555
C65 C66 1.395 1_555 1_555
C71 C72 1.394 1_555 1_555
#END

data_CSD_CIF_PESKED
_audit_creation_date 1994-05-10
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD PESKED
_chemical_formula_sum 'C51 H47 Cl4 N1 P4 Pt1'
_chemical_formula_moiety
;
C50 H45 N1 P4 Pt1 2+,2(Cl1 1-),C1 H2 Cl2
;
_journal_coden_Cambridge 186
_journal_year 1993
_journal_page_first 2393
_journal_name_full 'J.Chem.Soc.,Dalton Trans. '
loop_
_publ_author_name
"P.Bhattacharyya"
"R.N.Sheppard"
"A.M.Z.Slawin"
"D.J.Williams"
"J.D.Woollins"
_chemical_name_systematic
;
(bis(Diphenylphosphino)amine-P,P')-(1,2-bis(diphenylphosphino)ethane)-platinum
 dichloride dichloromethane solvate
;
_cell_volume   4800.729
_exptl_crystal_colour 'green'
_exptl_crystal_density_diffrn 1.57
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0354
_refine_ls_wR_factor_gt 0.0354
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 12.027(3)
_cell_length_b 21.979(6)
_cell_length_c 18.168(3)
_cell_angle_alpha 90
_cell_angle_beta 91.58(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
P 1.05
Pt 1.50
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pt1 Pt 0.1974(1) 0.3705(1) 0.2905(1)
P1 P 0.1303(1) 0.4529(1) 0.2241(1)
N1 N 0.2571(4) 0.4753(2) 0.2012(3)
P2 P 0.3427(1) 0.4310(1) 0.2527(1)
P3 P 0.2774(1) 0.2803(1) 0.3305(1)
P4 P 0.0364(1) 0.3173(1) 0.3162(1)
Cl1 Cl 0.1979(1) 0.3896(1) 0.4713(1)
Cl2 Cl 0.3360(2) 0.5741(1) 0.0927(1)
C1 C 0.0108(3) 0.5611(2) 0.2356(2)
C2 C -0.04880 0.60420 0.27480
C3 C -0.06080 0.59740 0.35050
C4 C -0.01320 0.54760 0.38700
C5 C 0.04640 0.50450 0.34780
C6 C 0.05840 0.51130 0.27210
C7 C -0.0605(3) 0.4480(2) 0.1322(2)
C8 C -0.11670 0.43530 0.06580
C9 C -0.05780 0.41500 0.00540
C10 C 0.05720 0.40740 0.01150
C11 C 0.11340 0.42010 0.07790
C12 C 0.05450 0.44040 0.13830
C13 C 0.3791(3) 0.4897(2) 0.3865(2)
C14 C 0.43150 0.53220 0.43260
C15 C 0.52150 0.56570 0.40760
C16 C 0.55910 0.55660 0.33650
C17 C 0.50670 0.51400 0.29040
C18 C 0.41670 0.48050 0.31540
C19 C 0.5265(3) 0.3613(2) 0.2265(2)
C20 C 0.61170 0.33780 0.18430
C21 C 0.62030 0.35520 0.11080
C22 C 0.54370 0.39590 0.07950
C23 C 0.45850 0.41940 0.12170
C24 C 0.44990 0.40210 0.19520
C25 C 0.4541(3) 0.3238(2) 0.4160(2)
C26 C 0.56400 0.32370 0.44290
C27 C 0.63650 0.27760 0.42230
C28 C 0.59920 0.23150 0.37500
C29 C 0.48940 0.23150 0.34820
C30 C 0.41680 0.27770 0.36870
C31 C 0.3129(4) 0.2513(2) 0.1857(2)
C32 C 0.30750 0.21450 0.12320
C33 C 0.26380 0.15580 0.12750
C34 C 0.22560 0.13410 0.19440
C35 C 0.23100 0.17090 0.25690
C36 C 0.27470 0.22960 0.25250
C37 C 0.1915(5) 0.2480(3) 0.4011(3)
C38 C 0.0680(5) 0.2571(3) 0.3843(4)
C39 C -0.0789(3) 0.3803(2) 0.4246(2)
C40 C -0.15890 0.42160 0.44750
C41 C -0.23630 0.44540 0.39660
C42 C -0.23350 0.42790 0.32290
C43 C -0.15350 0.38660 0.30000
C44 C -0.07610 0.36280 0.35090
C45 C -0.1197(3) 0.2410(2) 0.2502(2)
C46 C -0.17290 0.21210 0.19060
C47 C -0.13300 0.21960 0.11980
C48 C -0.03990 0.25590 0.10860
C49 C 0.01340 0.28480 0.16820
C50 C -0.02660 0.27730 0.23900
C51 C 0.3680(8) 0.4229(6) -0.0828(7)
Cl3 Cl 0.3415(2) 0.3494(1) -0.0471(2)
Cl4 Cl 0.2823(2) 0.4363(2) -0.1588(2)
H1 H 0.2794(39) 0.5103(15) 0.1717(24)
H2 H 0.01910 0.56580 0.18350
H3 H -0.08160 0.63850 0.24970
H4 H -0.10190 0.62700 0.37750
H5 H -0.02150 0.54290 0.43910
H6 H 0.07920 0.47030 0.37290
H7 H -0.10100 0.46190 0.17380
H8 H -0.19590 0.44050 0.06170
H9 H -0.09650 0.40630 -0.04030
H10 H 0.09770 0.39350 -0.03010
H11 H 0.19260 0.41490 0.08200
H12 H 0.31720 0.46660 0.40370
H13 H 0.40570 0.53850 0.48160
H14 H 0.55760 0.59500 0.43940
H15 H 0.62110 0.57960 0.31930
H16 H 0.53250 0.50770 0.24150
H17 H 0.52060 0.34940 0.27710
H18 H 0.66440 0.30980 0.20590
H19 H 0.67890 0.33900 0.08180
H20 H 0.54960 0.40780 0.02900
H21 H 0.40580 0.44750 0.10020
H22 H 0.40420 0.35550 0.43020
H23 H 0.58960 0.35550 0.47540
H24 H 0.71200 0.27760 0.44080
H25 H 0.64910 0.19970 0.36090
H26 H 0.46370 0.19980 0.31560
H27 H 0.34300 0.29170 0.18270
H28 H 0.33380 0.22950 0.07720
H29 H 0.26000 0.13050 0.08450
H30 H 0.19550 0.09370 0.19730
H31 H 0.20470 0.15590 0.30290
H32 H 0.20980 0.26710 0.44740
H33 H 0.20780 0.20540 0.40580
H34 H 0.03830 0.21950 0.36530
H35 H 0.03080 0.26610 0.42910
H36 H -0.02560 0.36400 0.45970
H37 H -0.16080 0.43370 0.49820
H38 H -0.29140 0.47380 0.41230
H39 H -0.28680 0.44420 0.28780
H40 H -0.15160 0.37450 0.24930
H41 H -0.14720 0.23590 0.29890
H42 H -0.23700 0.18710 0.19830
H43 H -0.16960 0.19970 0.07880
H44 H -0.01240 0.26100 0.05990
H45 H 0.07750 0.30980 0.16050
H46 H 0.44460 0.42630 -0.09580
H47 H 0.35300 0.45280 -0.04580
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt1 P1 2.309 1_555 1_555
P1 N1 1.666 1_555 1_555
N1 P2 1.682 1_555 1_555
P2 Pt1 2.315 1_555 1_555
P3 Pt1 2.312 1_555 1_555
P4 Pt1 2.320 1_555 1_555
C1 C2 1.395 1_555 1_555
C2 C3 1.395 1_555 1_555
C3 C4 1.394 1_555 1_555
C4 C5 1.395 1_555 1_555
C5 C6 1.395 1_555 1_555
C6 P1 1.788 1_555 1_555
C7 C8 1.395 1_555 1_555
C8 C9 1.396 1_555 1_555
C9 C10 1.395 1_555 1_555
C10 C11 1.395 1_555 1_555
C11 C12 1.396 1_555 1_555
C12 P1 1.805 1_555 1_555
C13 C14 1.394 1_555 1_555
C14 C15 1.395 1_555 1_555
C15 C16 1.395 1_555 1_555
C16 C17 1.395 1_555 1_555
C17 C18 1.395 1_555 1_555
C18 P2 1.794 1_555 1_555
C19 C20 1.396 1_555 1_555
C20 C21 1.396 1_555 1_555
C21 C22 1.394 1_555 1_555
C22 C23 1.396 1_555 1_555
C23 C24 1.395 1_555 1_555
C24 P2 1.798 1_555 1_555
C25 C26 1.397 1_555 1_555
C26 C27 1.395 1_555 1_555
C27 C28 1.395 1_555 1_555
C28 C29 1.395 1_555 1_555
C29 C30 1.396 1_555 1_555
C30 P3 1.798 1_555 1_555
C31 C32 1.394 1_555 1_555
C32 C33 1.396 1_555 1_555
C33 C34 1.395 1_555 1_555
C34 C35 1.394 1_555 1_555
C35 C36 1.396 1_555 1_555
C36 P3 1.802 1_555 1_555
C37 P3 1.814 1_555 1_555
C38 P4 1.844 1_555 1_555
C39 C40 1.395 1_555 1_555
C40 C41 1.396 1_555 1_555
C41 C42 1.394 1_555 1_555
C42 C43 1.395 1_555 1_555
C43 C44 1.396 1_555 1_555
C44 P4 1.810 1_555 1_555
C45 C46 1.395 1_555 1_555
C46 C47 1.395 1_555 1_555
C47 C48 1.394 1_555 1_555
C48 C49 1.396 1_555 1_555
C49 C50 1.395 1_555 1_555
C50 P4 1.804 1_555 1_555
C51 Cl3 1.773 1_555 1_555
Cl4 C51 1.725 1_555 1_555
H1 N1 0.979 1_555 1_555
H2 C1 0.960 1_555 1_555
H3 C2 0.960 1_555 1_555
H4 C3 0.960 1_555 1_555
H5 C4 0.960 1_555 1_555
H6 C5 0.958 1_555 1_555
H7 C7 0.960 1_555 1_555
H8 C8 0.960 1_555 1_555
H9 C9 0.960 1_555 1_555
H10 C10 0.960 1_555 1_555
H11 C11 0.960 1_555 1_555
H12 C13 0.960 1_555 1_555
H13 C14 0.961 1_555 1_555
H14 C15 0.961 1_555 1_555
H15 C16 0.960 1_555 1_555
H16 C17 0.959 1_555 1_555
H17 C19 0.960 1_555 1_555
H18 C20 0.960 1_555 1_555
H19 C21 0.960 1_555 1_555
H20 C22 0.959 1_555 1_555
H21 C23 0.960 1_555 1_555
H22 C25 0.960 1_555 1_555
H23 C26 0.960 1_555 1_555
H24 C27 0.960 1_555 1_555
H25 C28 0.961 1_555 1_555
H26 C29 0.960 1_555 1_555
H27 C31 0.961 1_555 1_555
H28 C32 0.960 1_555 1_555
H29 C33 0.959 1_555 1_555
H30 C34 0.961 1_555 1_555
H31 C35 0.960 1_555 1_555
H32 C37 0.960 1_555 1_555
H33 C37 0.960 1_555 1_555
H34 C38 0.961 1_555 1_555
H35 C38 0.960 1_555 1_555
H36 C39 0.961 1_555 1_555
H37 C40 0.960 1_555 1_555
H38 C41 0.959 1_555 1_555
H39 C42 0.961 1_555 1_555
H40 C43 0.960 1_555 1_555
H41 C45 0.960 1_555 1_555
H42 C46 0.960 1_555 1_555
H43 C47 0.960 1_555 1_555
H44 C48 0.960 1_555 1_555
H45 C49 0.960 1_555 1_555
H46 C51 0.960 1_555 1_555
H47 C51 0.961 1_555 1_555
C1 C6 1.394 1_555 1_555
C7 C12 1.395 1_555 1_555
C13 C18 1.395 1_555 1_555
C19 C24 1.395 1_555 1_555
C25 C30 1.395 1_555 1_555
C31 C36 1.394 1_555 1_555
C37 C38 1.521 1_555 1_555
C39 C44 1.394 1_555 1_555
C45 C50 1.394 1_555 1_555
#END

data_CSD_CIF_PEXDAY01
_audit_creation_date 2012-08-03
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD PEXDAY01
_database_code_depnum_ccdc_archive 'CCDC 849142'
_chemical_formula_sum 'C51 H51 Cl3 O3 P4 Pd1'
_chemical_formula_moiety
;
C51 H45 Cl1 P4 Pd1 2+,2(Cl1 1-),3(H2 O1)
;
_journal_coden_Cambridge 222
_journal_volume 41
_journal_year 2012
_journal_page_first 3503
_journal_name_full 'Dalton Trans. '
loop_
_publ_author_name
"C.Reitsamer"
"S.Stallinger"
"W.Schuh"
"H.Kopacka"
"K.Wurst"
"D.Obendorf"
"P.Peringer"
_chemical_name_systematic
;
Chloro(1,1,3,3,5,5,7,7-octaphenyl-1,7-diphospha-3,5-diphosphoniaheptan-4-yl)pa
lladium dichloride trihydrate
;
_cell_volume   2396.844
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.453
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 233
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.042
_refine_ls_wR_factor_gt 0.042
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.2897(3)
_cell_length_b 13.5853(6)
_cell_length_c 19.9199(7)
_cell_angle_alpha 86.390(2)
_cell_angle_beta 89.649(2)
_cell_angle_gamma 72.822(2)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
O 0.68
P 1.05
Pd 1.39
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pd1 Pd 0.76635(3) 0.79673(2) 0.825836(12)
P1 P 0.68429(9) 0.64954(7) 0.83048(4)
P2 P 0.76424(9) 0.67331(7) 0.68951(4)
P3 P 0.75316(9) 0.90789(7) 0.67828(4)
P4 P 0.81903(9) 0.95337(7) 0.81362(4)
Cl1 Cl 0.76207(13) 0.80647(8) 0.94203(4)
Cl2 Cl 1.22471(10) 0.76040(8) 0.70472(5)
Cl3 Cl 0.77947(13) 1.23180(9) 0.63797(5)
O1 O 0.5574(4) 1.4348(3) 0.6969(2)
H1 H 0.610(6) 1.379(3) 0.677(3)
H2 H 0.515(5) 1.462(4) 0.6576(15)
O2 O 0.3285(6) 1.5586(4) 0.6091(2)
H3 H 0.283(9) 1.620(4) 0.626(4)
H4 H 0.275(8) 1.584(6) 0.571(2)
O3 O 0.2777(10) 1.5802(4) 0.4693(2)
C1 C 0.8067(4) 0.7824(3) 0.72245(16)
H5 H 0.912(4) 0.767(3) 0.7211(16)
C2 C 0.6273(3) 0.6407(3) 0.74344(16)
H6 H 0.62440 0.57050 0.73650
H7 H 0.52690 0.68870 0.73370
C3 C 0.8652(3) 0.9696(3) 0.72456(16)
H8 H 0.84040 1.04310 0.71010
H9 H 0.97280 0.93710 0.71740
C4 C 0.5236(4) 0.6424(3) 0.88154(17)
C5 C 0.5327(4) 0.6477(3) 0.95060(19)
H10 H 0.61780 0.65930 0.96990
C6 C 0.4170(5) 0.6359(4) 0.9911(2)
H11 H 0.42370 0.63920 1.03790
C7 C 0.2923(5) 0.6195(4) 0.9631(2)
H12 H 0.21300 0.61240 0.99070
C8 C 0.2834(5) 0.6134(4) 0.8951(2)
H13 H 0.19820 0.60130 0.87620
C9 C 0.3984(4) 0.6248(3) 0.85372(18)
H14 H 0.39130 0.62050 0.80700
C10 C 0.8221(3) 0.5275(3) 0.85649(16)
C11 C 0.9393(4) 0.5268(3) 0.89918(18)
H15 H 0.95100 0.58950 0.91180
C12 C 1.0397(4) 0.4341(3) 0.92348(18)
H16 H 1.11860 0.43400 0.95280
C13 C 1.0237(4) 0.3432(3) 0.9047(2)
H17 H 1.09220 0.28050 0.92100
C14 C 0.9083(5) 0.3422(3) 0.8622(2)
H18 H 0.89840 0.27910 0.84930
C15 C 0.8068(4) 0.4343(3) 0.8383(2)
H19 H 0.72710 0.43360 0.80960
C16 C 0.6975(4) 0.6893(3) 0.60420(17)
C17 C 0.7988(5) 0.6579(3) 0.55282(19)
H20 H 0.90260 0.63200 0.56240
C18 C 0.7454(6) 0.6649(4) 0.4866(2)
H21 H 0.81300 0.64320 0.45150
C19 C 0.5937(6) 0.7039(4) 0.4734(2)
H22 H 0.55770 0.70710 0.42910
C20 C 0.4944(5) 0.7380(4) 0.5235(2)
H23 H 0.39130 0.76710 0.51320
C21 C 0.5445(4) 0.7302(3) 0.58962(19)
H24 H 0.47560 0.75230 0.62430
C22 C 0.9296(4) 0.5644(3) 0.69837(16)
C23 C 1.0575(4) 0.5656(3) 0.73310(19)
H25 H 1.06660 0.62790 0.74770
C24 C 1.1727(4) 0.4740(3) 0.7463(2)
H26 H 1.25960 0.47460 0.77000
C25 C 1.1599(5) 0.3836(3) 0.7250(2)
H27 H 1.23700 0.32180 0.73500
C26 C 1.0357(5) 0.3824(3) 0.6892(2)
H28 H 1.02940 0.32000 0.67330
C27 C 0.9199(4) 0.4716(3) 0.6761(2)
H29 H 0.83400 0.46990 0.65200
C28 C 0.5593(3) 0.9783(3) 0.68690(16)
C29 C 0.4564(4) 0.9341(3) 0.71675(19)
H30 H 0.48720 0.86380 0.73140
C30 C 0.3088(4) 0.9925(3) 0.7252(2)
H31 H 0.23950 0.96200 0.74560
C31 C 0.2638(4) 1.0943(3) 0.7038(2)
H32 H 0.16350 1.13410 0.70970
C32 C 0.3649(5) 1.1394(3) 0.6734(2)
H33 H 0.33280 1.20950 0.65830
C33 C 0.5131(4) 1.0819(3) 0.66515(18)
H34 H 0.58210 1.11290 0.64490
C34 C 0.8055(4) 0.9086(3) 0.59129(16)
C35 C 0.9550(4) 0.8608(3) 0.57588(18)
H35 H 1.02520 0.82880 0.61020
C36 C 0.9994(4) 0.8608(4) 0.50947(19)
H36 H 1.10000 0.82750 0.49870
C37 C 0.8990(4) 0.9084(4) 0.45966(18)
H37 H 0.93060 0.90830 0.41470
C38 C 0.7519(5) 0.9568(4) 0.47475(18)
H38 H 0.68330 0.99040 0.44020
C39 C 0.7041(4) 0.9563(3) 0.54057(18)
H39 H 0.60270 0.98830 0.55070
C40 C 0.6636(4) 1.0659(3) 0.83077(16)
C41 C 0.5550(5) 1.0568(3) 0.8768(2)
H40 H 0.55600 0.99160 0.89620
C42 C 0.4446(5) 1.1452(4) 0.8940(3)
H41 H 0.37190 1.13960 0.92590
C43 C 0.4401(5) 1.2398(3) 0.8652(2)
H42 H 0.36470 1.29870 0.87750
C44 C 0.5436(4) 1.2495(3) 0.8190(2)
H43 H 0.53890 1.31480 0.79880
C45 C 0.6566(4) 1.1626(3) 0.80164(18)
H44 H 0.72880 1.16950 0.76990
C46 C 0.9772(4) 0.9656(3) 0.86172(16)
C47 C 1.1117(4) 0.8881(3) 0.8612(2)
H45 H 1.12160 0.83160 0.83480
C48 C 1.2327(4) 0.8936(4) 0.8998(2)
H46 H 1.32480 0.84100 0.89900
C49 C 1.2193(5) 0.9744(4) 0.9390(2)
H47 H 1.30190 0.97770 0.96480
C50 C 1.0846(5) 1.0512(3) 0.9405(2)
H48 H 1.07470 1.10650 0.96800
C51 C 0.9635(4) 1.0476(3) 0.9017(2)
H49 H 0.87190 1.10070 0.90250
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pd1 P1 2.338 1_555 1_555
P1 C2 1.837 1_555 1_555
P2 C1 1.804 1_555 1_555
P3 C1 1.801 1_555 1_555
P4 Pd1 2.319 1_555 1_555
Cl1 Pd1 2.326 1_555 1_555
O1 H1 0.887 1_555 1_555
H2 O1 0.887 1_555 1_555
O2 H3 0.902 1_555 1_555
H4 O2 0.901 1_555 1_555
C1 Pd1 2.102 1_555 1_555
H5 C1 0.939 1_555 1_555
C2 P2 1.796 1_555 1_555
H6 C2 0.980 1_555 1_555
H7 C2 0.980 1_555 1_555
C3 P3 1.806 1_555 1_555
H8 C3 0.981 1_555 1_555
H9 C3 0.980 1_555 1_555
C4 P1 1.824 1_555 1_555
C5 C4 1.386 1_555 1_555
H10 C5 0.939 1_555 1_555
C6 C5 1.381 1_555 1_555
H11 C6 0.939 1_555 1_555
C7 C6 1.371 1_555 1_555
H12 C7 0.941 1_555 1_555
C8 C7 1.367 1_555 1_555
H13 C8 0.940 1_555 1_555
C9 C4 1.381 1_555 1_555
H14 C9 0.940 1_555 1_555
C10 P1 1.817 1_555 1_555
C11 C10 1.383 1_555 1_555
H15 C11 0.939 1_555 1_555
C12 C11 1.387 1_555 1_555
H16 C12 0.940 1_555 1_555
C13 C12 1.362 1_555 1_555
H17 C13 0.940 1_555 1_555
C14 C13 1.374 1_555 1_555
H18 C14 0.940 1_555 1_555
C15 C10 1.385 1_555 1_555
H19 C15 0.941 1_555 1_555
C16 P2 1.791 1_555 1_555
C17 C16 1.386 1_555 1_555
H20 C17 0.940 1_555 1_555
C18 C17 1.400 1_555 1_555
H21 C18 0.939 1_555 1_555
C19 C18 1.372 1_555 1_555
H22 C19 0.939 1_555 1_555
C20 C19 1.362 1_555 1_555
H23 C20 0.940 1_555 1_555
C21 C16 1.390 1_555 1_555
H24 C21 0.940 1_555 1_555
C22 P2 1.791 1_555 1_555
C23 C22 1.383 1_555 1_555
H25 C23 0.939 1_555 1_555
C24 C23 1.392 1_555 1_555
H26 C24 0.940 1_555 1_555
C25 C24 1.362 1_555 1_555
H27 C25 0.940 1_555 1_555
C26 C25 1.365 1_555 1_555
H28 C26 0.941 1_555 1_555
C27 C22 1.390 1_555 1_555
H29 C27 0.941 1_555 1_555
C28 P3 1.785 1_555 1_555
C29 C28 1.384 1_555 1_555
H30 C29 0.940 1_555 1_555
C30 C29 1.382 1_555 1_555
H31 C30 0.940 1_555 1_555
C31 C30 1.362 1_555 1_555
H32 C31 0.940 1_555 1_555
C32 C31 1.382 1_555 1_555
H33 C32 0.940 1_555 1_555
C33 C28 1.386 1_555 1_555
H34 C33 0.941 1_555 1_555
C34 P3 1.797 1_555 1_555
C35 C34 1.390 1_555 1_555
H35 C35 0.939 1_555 1_555
C36 C35 1.383 1_555 1_555
H36 C36 0.940 1_555 1_555
C37 C36 1.359 1_555 1_555
H37 C37 0.941 1_555 1_555
C38 C37 1.371 1_555 1_555
H38 C38 0.939 1_555 1_555
C39 C34 1.377 1_555 1_555
H39 C39 0.940 1_555 1_555
C40 P4 1.815 1_555 1_555
C41 C40 1.386 1_555 1_555
H40 C41 0.941 1_555 1_555
C42 C41 1.390 1_555 1_555
H41 C42 0.941 1_555 1_555
C43 C42 1.363 1_555 1_555
H42 C43 0.939 1_555 1_555
C44 C43 1.356 1_555 1_555
H43 C44 0.940 1_555 1_555
C45 C40 1.386 1_555 1_555
H44 C45 0.940 1_555 1_555
C46 P4 1.813 1_555 1_555
C47 C46 1.376 1_555 1_555
H45 C47 0.940 1_555 1_555
C48 C47 1.388 1_555 1_555
H46 C48 0.940 1_555 1_555
C49 C48 1.362 1_555 1_555
H47 C49 0.940 1_555 1_555
C50 C49 1.374 1_555 1_555
H48 C50 0.940 1_555 1_555
C51 C46 1.385 1_555 1_555
H49 C51 0.940 1_555 1_555
P4 C3 1.838 1_555 1_555
C8 C9 1.384 1_555 1_555
C14 C15 1.384 1_555 1_555
C20 C21 1.387 1_555 1_555
C26 C27 1.374 1_555 1_555
C32 C33 1.382 1_555 1_555
C38 C39 1.382 1_555 1_555
C44 C45 1.389 1_555 1_555
C50 C51 1.383 1_555 1_555
#END

data_CSD_CIF_PHTECA
_audit_creation_date 1981-03-19
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD PHTECA
_chemical_formula_sum 'C18 H15 Cl1 Te1'
_chemical_formula_moiety
;
C18 H15 Te1 1+,Cl1 1-
;
_journal_coden_Cambridge 9
_journal_volume 19
_journal_year 1980
_journal_page_first 2964
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"R.F.Ziolo"
"M.Extine"
_chemical_name_systematic
;
Triphenyl-tellurium chloride
;
_cell_volume   3117.845
_exptl_crystal_density_diffrn 1.68
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.023
_refine_ls_wR_factor_gt 0.023
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 11.194(2)
_cell_length_b 13.381(2)
_cell_length_c 21.501(3)
_cell_angle_alpha 90
_cell_angle_beta 104.51(1)
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
Te 1.47
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Te1 Te 0.57690 0.43771 0.40793
Te2 Te 0.51253 0.55145 0.22875
Cl1 Cl 0.75690 0.57217 0.34544
Cl2 Cl 0.33868 0.55166 0.32302
C1 C 0.74100 0.36690 0.46140
C2 C 0.46230 0.36670 0.46050
C3 C 0.54900 0.33160 0.33160
C4 C 0.49570 0.70710 0.21170
C5 C 0.62420 0.51960 0.16340
C6 C 0.34500 0.51330 0.16130
C7 C 0.83090 0.42730 0.49890
C8 C 0.93710 0.38490 0.53690
C9 C 0.95330 0.28410 0.53760
C10 C 0.86440 0.22380 0.49920
C11 C 0.75780 0.26510 0.46100
C12 C 0.51420 0.33100 0.52230
C13 C 0.43690 0.29050 0.55710
C14 C 0.31180 0.28490 0.53190
C15 C 0.26050 0.32150 0.47110
C16 C 0.33480 0.36420 0.43450
C17 C 0.63470 0.33080 0.29510
C18 C 0.62000 0.26440 0.24460
C19 C 0.52130 0.20060 0.23030
C20 C 0.43600 0.20090 0.26640
C21 C 0.45020 0.26730 0.31780
C22 C 0.42500 0.76180 0.24380
C23 C 0.40560 0.86290 0.23040
C24 C 0.46030 0.90780 0.18690
C25 C 0.53160 0.85360 0.15650
C26 C 0.54960 0.75280 0.16810
C27 C 0.57430 0.48550 0.10220
C28 C 0.65090 0.46060 0.06290
C29 C 0.77660 0.46900 0.08540
C30 C 0.82650 0.50350 0.14610
C31 C 0.75050 0.52830 0.18620
C32 C 0.26790 0.58260 0.12420
C33 C 0.15860 0.55040 0.08280
C34 C 0.12930 0.45120 0.07910
C35 C 0.20540 0.38290 0.11610
C36 C 0.31430 0.41370 0.15770
H1 H 0.82400 0.49000 0.49600
H2 H 0.99500 0.41800 0.56300
H3 H 1.02500 0.24800 0.56400
H4 H 0.87700 0.16300 0.49600
H5 H 0.69200 0.22500 0.44200
H6 H 0.60300 0.33600 0.54600
H7 H 0.46900 0.27100 0.59800
H8 H 0.25600 0.25700 0.55700
H9 H 0.16900 0.32000 0.45200
H10 H 0.30100 0.39400 0.39600
H11 H 0.70200 0.36900 0.30600
H12 H 0.68000 0.26200 0.22200
H13 H 0.51100 0.16100 0.19700
H14 H 0.36800 0.15900 0.25600
H15 H 0.39500 0.26500 0.34300
H16 H 0.38800 0.73200 0.27400
H17 H 0.35000 0.90100 0.25300
H18 H 0.44400 0.96900 0.17800
H19 H 0.57000 0.88100 0.13500
H20 H 0.59000 0.71600 0.14700
H21 H 0.48100 0.48600 0.07800
H22 H 0.61900 0.42900 0.02700
H23 H 0.83200 0.45000 0.06400
H24 H 0.90500 0.52000 0.15700
H25 H 0.78700 0.54900 0.23000
H26 H 0.29000 0.64800 0.12600
H27 H 0.10400 0.60300 0.06000
H28 H 0.05600 0.43700 0.05200
H29 H 0.18800 0.31100 0.11500
H30 H 0.35700 0.36400 0.18500
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Te1 C1 2.130 1_555 1_555
Te2 C4 2.115 1_555 1_555
C1 C7 1.382 1_555 1_555
C2 Te1 2.134 1_555 1_555
C3 Te1 2.133 1_555 1_555
C4 C22 1.383 1_555 1_555
C5 Te2 2.144 1_555 1_555
C6 Te2 2.126 1_555 1_555
C7 C8 1.384 1_555 1_555
C8 C9 1.361 1_555 1_555
C9 C10 1.383 1_555 1_555
C10 C11 1.383 1_555 1_555
C11 C1 1.375 1_555 1_555
C12 C2 1.394 1_555 1_555
C13 C12 1.388 1_555 1_555
C14 C13 1.371 1_555 1_555
C15 C14 1.379 1_555 1_555
C16 C2 1.397 1_555 1_555
C17 C3 1.383 1_555 1_555
C18 C17 1.381 1_555 1_555
C19 C18 1.369 1_555 1_555
C20 C19 1.373 1_555 1_555
C21 C3 1.374 1_555 1_555
C22 C23 1.389 1_555 1_555
C23 C24 1.378 1_555 1_555
C24 C25 1.361 1_555 1_555
C25 C26 1.377 1_555 1_555
C26 C4 1.378 1_555 1_555
C27 C5 1.372 1_555 1_555
C28 C27 1.387 1_555 1_555
C29 C28 1.373 1_555 1_555
C30 C29 1.365 1_555 1_555
C31 C5 1.380 1_555 1_555
C32 C6 1.377 1_555 1_555
C33 C32 1.389 1_555 1_555
C34 C33 1.365 1_555 1_555
C35 C34 1.362 1_555 1_555
C36 C6 1.374 1_555 1_555
H1 C7 0.843 1_555 1_555
H2 C8 0.865 1_555 1_555
H3 C9 0.986 1_555 1_555
H4 C10 0.831 1_555 1_555
H5 C11 0.920 1_555 1_555
H6 C12 0.999 1_555 1_555
H7 C13 0.901 1_555 1_555
H8 C14 0.995 1_555 1_555
H9 C15 1.004 1_555 1_555
H10 C16 0.911 1_555 1_555
H11 C17 0.892 1_555 1_555
H12 C18 0.923 1_555 1_555
H13 C19 0.875 1_555 1_555
H14 C20 0.927 1_555 1_555
H15 C21 0.919 1_555 1_555
H16 C22 0.942 1_555 1_555
H17 C23 1.017 1_555 1_555
H18 C24 0.850 1_555 1_555
H19 C25 0.795 1_555 1_555
H20 C26 0.869 1_555 1_555
H21 C27 1.044 1_555 1_555
H22 C28 0.874 1_555 1_555
H23 C29 0.897 1_555 1_555
H24 C30 0.879 1_555 1_555
H25 C31 0.968 1_555 1_555
H26 C32 0.908 1_555 1_555
H27 C33 0.979 1_555 1_555
H28 C34 0.900 1_555 1_555
H29 C35 0.981 1_555 1_555
H30 C36 0.935 1_555 1_555
C15 C16 1.402 1_555 1_555
C20 C21 1.396 1_555 1_555
C30 C31 1.395 1_555 1_555
C35 C36 1.382 1_555 1_555
#END

data_CSD_CIF_PUXPUU
_audit_creation_date 2011-02-15
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD PUXPUU
_database_code_depnum_ccdc_archive 'CCDC 760776'
_chemical_formula_sum 'C42 H50 Cl2 N8 O3 Pd1'
_chemical_formula_moiety
;
C40 H40 N8 Pd1 2+,2(C1 H4 O1),H2 O1,2(Cl1 1-)
;
_journal_coden_Cambridge 222
_journal_volume 39
_journal_year 2010
_journal_page_first 5231
_journal_name_full 'Dalton Trans. '
loop_
_publ_author_name
"Fuwei Li"
"Jian Jin Hu"
"Lip Lin Koh"
"T.S.A.Hor"
_chemical_name_systematic
;
bis(1-benzyl-3-((1-ethyl-1H-benzimidazol-2-yl)methyl)-imidazol-2-ylidene)-pall
adium(ii) dichloride methanol solvate monohydrate
;
_cell_volume   2068.672
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.432
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0455
_refine_ls_wR_factor_gt 0.0455
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 12.5995(11)
_cell_length_b 13.9671(12)
_cell_length_c 14.2190(12)
_cell_angle_alpha 66.875(2)
_cell_angle_beta 72.213(2)
_cell_angle_gamma 65.878(1)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
Pd 1.39
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pd1 Pd 0.26240(2) 0.393121(19) 0.223691(18)
Cl1 Cl 0.91689(6) 0.43542(6) 0.22234(5)
Cl2 Cl 0.47365(8) 0.89303(8) 0.21852(8)
N1 N 0.2174(2) 0.4429(2) 0.3533(2)
N2 N 0.2311(2) 0.4331(2) 0.5095(2)
N3 N 0.3339(2) 0.2072(2) 0.4082(2)
N4 N 0.2608(3) 0.1559(2) 0.3257(2)
N5 N 0.2295(2) 0.5511(2) 0.1200(2)
N6 N 0.1331(3) 0.6910(2) -0.0008(2)
N7 N 0.2432(3) 0.4030(2) 0.0210(2)
N8 N 0.4008(3) 0.2704(2) 0.0634(2)
C1 C 0.1300(3) 0.5342(3) 0.3787(2)
C2 C 0.0404(3) 0.6183(3) 0.3266(3)
H1 H 0.03160 0.62110 0.26290
C3 C -0.0347(3) 0.6972(3) 0.3741(3)
H2 H -0.09470 0.75490 0.34090
C4 C -0.0231(3) 0.6931(3) 0.4707(3)
H3 H -0.07520 0.74840 0.49960
C5 C 0.0636(3) 0.6089(3) 0.5243(3)
H4 H 0.07090 0.60540 0.58880
C6 C 0.1396(3) 0.5294(3) 0.4760(2)
C7 C 0.2696(3) 0.3904(3) 0.6103(3)
H5 H 0.28670 0.31120 0.63650
H6 H 0.20580 0.42250 0.65930
C8 C 0.3776(4) 0.4158(4) 0.6035(3)
H7 H 0.44030 0.38640 0.55330
H8 H 0.40170 0.38280 0.67010
H9 H 0.35940 0.49420 0.58260
C9 C 0.2732(3) 0.3849(3) 0.4336(2)
C10 C 0.3698(3) 0.2767(3) 0.4392(3)
H10 H 0.44120 0.28860 0.39340
H11 H 0.38630 0.24000 0.50940
C11 C 0.2869(3) 0.2421(3) 0.3221(2)
C12 C 0.3390(3) 0.0995(3) 0.4648(3)
H12 H 0.36810 0.05770 0.52650
C13 C 0.2935(3) 0.0673(3) 0.4125(3)
H13 H 0.28560 -0.00150 0.43120
C14 C 0.2057(3) 0.1552(3) 0.2482(3)
H14 H 0.26710 0.12090 0.19930
H15 H 0.16660 0.23070 0.20980
C15 C 0.1170(3) 0.0949(3) 0.2951(3)
C16 C 0.0112(3) 0.1363(3) 0.3563(3)
H16 H -0.00390 0.19970 0.37220
C17 C -0.0724(3) 0.0829(3) 0.3939(3)
H17 H -0.14250 0.10970 0.43620
C18 C -0.0515(3) -0.0094(3) 0.3684(3)
H18 H -0.10820 -0.04410 0.39270
C19 C 0.0529(3) -0.0506(3) 0.3072(3)
H19 H 0.06640 -0.11270 0.28970
C20 C 0.1384(3) 0.0009(3) 0.2714(3)
H20 H 0.20980 -0.02800 0.23150
C21 C 0.2406(3) 0.6472(3) 0.1180(2)
C22 C 0.3006(3) 0.6637(3) 0.1746(3)
H21 H 0.34260 0.60520 0.22410
C23 C 0.2951(3) 0.7708(3) 0.1543(3)
H22 H 0.33460 0.78450 0.19060
C24 C 0.2312(4) 0.8592(3) 0.0799(3)
H23 H 0.22860 0.93020 0.06890
C25 C 0.1721(3) 0.8437(3) 0.0228(3)
H24 H 0.13020 0.90230 -0.02670
C26 C 0.1787(3) 0.7352(3) 0.0432(3)
C27 C 0.0517(3) 0.7543(3) -0.0759(3)
H25 H 0.05990 0.70990 -0.11740
H26 H 0.07110 0.81980 -0.12220
C28 C -0.0750(4) 0.7874(4) -0.0190(4)
H27 H -0.09600 0.72250 0.02250
H28 H -0.12700 0.83300 -0.06860
H29 H -0.08170 0.82770 0.02510
C29 C 0.1669(3) 0.5810(3) 0.0475(2)
C30 C 0.1379(3) 0.5007(3) 0.0227(3)
H30 H 0.07400 0.47970 0.07480
H31 H 0.11280 0.53440 -0.04430
C31 C 0.3069(3) 0.3469(3) 0.0981(2)
C32 C 0.2959(3) 0.3613(3) -0.0622(3)
H32 H 0.26840 0.38610 -0.12410
C33 C 0.3944(3) 0.2781(3) -0.0355(3)
H33 H 0.44830 0.23380 -0.07550
C34 C 0.4985(3) 0.1929(3) 0.1190(3)
H34 H 0.55950 0.15360 0.07350
H35 H 0.47020 0.13910 0.17830
C35 C 0.5520(3) 0.2476(3) 0.1563(3)
C36 C 0.6076(3) 0.1871(3) 0.2426(3)
H36 H 0.60940 0.11460 0.27730
C37 C 0.6603(4) 0.2338(4) 0.2773(3)
H37 H 0.69810 0.19200 0.33450
C38 C 0.6572(3) 0.3412(4) 0.2282(3)
H38 H 0.69270 0.37210 0.25200
C39 C 0.6007(3) 0.4034(4) 0.1426(3)
H39 H 0.59720 0.47660 0.10960
C40 C 0.5496(3) 0.3567(3) 0.1063(3)
H40 H 0.51340 0.39820 0.04820
O1 O 0.6631(3) 0.9058(3) 0.3025(2)
H41 H 0.60880 0.89520 0.29220
C41 C 0.7486(4) 0.9174(4) 0.2104(4)
H42 H 0.71110 0.97390 0.15390
H43 H 0.78460 0.84880 0.19490
H44 H 0.80810 0.93730 0.22020
O2 O 0.3557(3) 0.8000(3) 0.4540(3)
H45 H 0.38780 0.82200 0.39390
C42 C 0.2926(4) 0.7333(3) 0.4594(4)
H46 H 0.26480 0.69890 0.53080
H47 H 0.34380 0.67760 0.42710
H48 H 0.22660 0.77840 0.42390
O3 O 0.3689(9) 0.0349(7) 0.0206(6)
H49 H 0.379(13) -0.028(7) 0.080(7)
H50 H 0.390(12) 0.084(9) -0.043(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pd1 N1 2.061 1_555 1_555
N1 C1 1.393 1_555 1_555
N2 C6 1.389 1_555 1_555
N3 C10 1.469 1_555 1_555
N4 C11 1.351 1_555 1_555
N5 Pd1 2.070 1_555 1_555
N6 C26 1.384 1_555 1_555
N7 C30 1.466 1_555 1_555
N8 C31 1.345 1_555 1_555
C1 C2 1.395 1_555 1_555
C2 H1 0.930 1_555 1_555
C3 C2 1.381 1_555 1_555
H2 C3 0.930 1_555 1_555
C4 C3 1.402 1_555 1_555
H3 C4 0.931 1_555 1_555
C5 C4 1.383 1_555 1_555
H4 C5 0.930 1_555 1_555
C6 C1 1.399 1_555 1_555
C7 N2 1.470 1_555 1_555
H5 C7 0.969 1_555 1_555
H6 C7 0.970 1_555 1_555
C8 C7 1.508 1_555 1_555
H7 C8 0.961 1_555 1_555
H8 C8 0.959 1_555 1_555
H9 C8 0.960 1_555 1_555
C9 N1 1.324 1_555 1_555
C10 C9 1.494 1_555 1_555
H10 C10 0.970 1_555 1_555
H11 C10 0.970 1_555 1_555
C11 Pd1 1.979 1_555 1_555
C12 N3 1.384 1_555 1_555
H12 C12 0.930 1_555 1_555
C13 N4 1.385 1_555 1_555
H13 C13 0.930 1_555 1_555
C14 N4 1.476 1_555 1_555
H14 C14 0.970 1_555 1_555
H15 C14 0.970 1_555 1_555
C15 C14 1.509 1_555 1_555
C16 C15 1.387 1_555 1_555
H16 C16 0.930 1_555 1_555
C17 C16 1.392 1_555 1_555
H17 C17 0.930 1_555 1_555
C18 C17 1.376 1_555 1_555
H18 C18 0.930 1_555 1_555
C19 C18 1.376 1_555 1_555
H19 C19 0.931 1_555 1_555
C20 C15 1.383 1_555 1_555
H20 C20 0.930 1_555 1_555
C21 N5 1.394 1_555 1_555
C22 C21 1.390 1_555 1_555
H21 C22 0.930 1_555 1_555
C23 C22 1.384 1_555 1_555
H22 C23 0.929 1_555 1_555
C24 C23 1.405 1_555 1_555
H23 C24 0.929 1_555 1_555
C25 C24 1.378 1_555 1_555
H24 C25 0.930 1_555 1_555
C26 C21 1.395 1_555 1_555
C27 N6 1.470 1_555 1_555
H25 C27 0.970 1_555 1_555
H26 C27 0.970 1_555 1_555
C28 C27 1.523 1_555 1_555
H27 C28 0.959 1_555 1_555
H28 C28 0.960 1_555 1_555
H29 C28 0.961 1_555 1_555
C29 N5 1.322 1_555 1_555
C30 C29 1.497 1_555 1_555
H30 C30 0.970 1_555 1_555
H31 C30 0.969 1_555 1_555
C31 Pd1 1.979 1_555 1_555
C32 N7 1.387 1_555 1_555
H32 C32 0.929 1_555 1_555
C33 N8 1.392 1_555 1_555
H33 C33 0.930 1_555 1_555
C34 N8 1.465 1_555 1_555
H34 C34 0.970 1_555 1_555
H35 C34 0.970 1_555 1_555
C35 C34 1.509 1_555 1_555
C36 C35 1.392 1_555 1_555
H36 C36 0.930 1_555 1_555
C37 C36 1.384 1_555 1_555
H37 C37 0.930 1_555 1_555
C38 C37 1.373 1_555 1_555
H38 C38 0.931 1_555 1_555
C39 C38 1.391 1_555 1_555
H39 C39 0.931 1_555 1_555
C40 C35 1.397 1_555 1_555
H40 C40 0.930 1_555 1_555
O1 H41 0.820 1_555 1_555
C41 O1 1.420 1_555 1_555
H42 C41 0.959 1_555 1_555
H43 C41 0.960 1_555 1_555
H44 C41 0.961 1_555 1_555
O2 H45 0.820 1_555 1_555
C42 O2 1.420 1_555 1_555
H46 C42 0.960 1_555 1_555
H47 C42 0.960 1_555 1_555
H48 C42 0.960 1_555 1_555
O3 H49 0.945 1_555 1_555
H50 O3 0.935 1_555 1_555
N2 C9 1.352 1_555 1_555
N3 C11 1.351 1_555 1_555
N6 C29 1.352 1_555 1_555
N7 C31 1.345 1_555 1_555
C5 C6 1.396 1_555 1_555
C12 C13 1.348 1_555 1_555
C19 C20 1.396 1_555 1_555
C25 C26 1.398 1_555 1_555
C32 C33 1.341 1_555 1_555
C39 C40 1.385 1_555 1_555
#END

data_CSD_CIF_QIJCAN
_audit_creation_date 2001-06-05
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD QIJCAN
_database_code_depnum_ccdc_archive 'CCDC 162572'
_chemical_formula_sum 'C16 H14 Cl1 N3'
_chemical_formula_moiety
;
C16 H14 N3 1+,Cl1 1-
;
_journal_coeditor_code "IUCr BR1305"
_journal_coden_Cambridge 591
_journal_volume 57
_journal_year 2001
_journal_page_first 295
_journal_name_full 'Acta Crystallogr.,Sect.C:Cryst.Struct.Commun. '
loop_
_publ_author_name
"A.V.Yatsenko"
"V.V.Chernyshev"
"K.A.Paseshnichenko"
"H.Schenk"
_chemical_name_systematic
;
4-(Phenyldiazenyl)naphthalen-1-amine hydrochloride
;
_chemical_name_common
;
(4-(phenyldiazenyl)naphthalen-1-yl)ammonium chloride
;
_cell_volume   1379.939
_exptl_crystal_density_diffrn 1.366
_exptl_special_details
;
powder data

;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.042
_refine_ls_wR_factor_gt 0.042
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,1/2-y,1/2+z
3 -x,-y,-z
4 -x,-1/2+y,-1/2-z
_cell_length_a 7.426(3)
_cell_length_b 13.305(4)
_cell_length_c 14.027(4)
_cell_angle_alpha 90
_cell_angle_beta 95.32(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.3811(9) 0.5299(3) 0.8182(3)
N1 N 0.4054(12) 0.1384(7) 0.4964(8)
N2 N 0.2439(15) 0.5384(9) 0.5196(8)
N3 N 0.2760(15) 0.5956(9) 0.5977(7)
C1 C 0.3643(13) 0.2355(9) 0.4987(9)
C2 C 0.4113(14) 0.2870(8) 0.5875(8)
C3 C 0.3731(14) 0.3865(9) 0.5961(8)
C4 C 0.2856(11) 0.4439(5) 0.5191(9)
C5 C 0.1450(15) 0.4436(8) 0.3467(9)
C6 C 0.1001(14) 0.3913(9) 0.2627(8)
C7 C 0.1409(12) 0.2894(9) 0.2549(8)
C8 C 0.2274(17) 0.2371(8) 0.3316(9)
C9 C 0.2744(15) 0.2891(8) 0.4183(7)
C10 C 0.2342(18) 0.3928(9) 0.4268(8)
C11 C 0.2413(18) 0.6960(8) 0.5910(9)
C12 C 0.1678(19) 0.7394(9) 0.5069(9)
C13 C 0.1325(16) 0.8416(8) 0.5044(8)
C14 C 0.1703(15) 0.9008(8) 0.5864(9)
C15 C 0.2454(15) 0.8596(6) 0.6702(8)
C16 C 0.2817(19) 0.7541(9) 0.6733(9)
H1 H 0.37960 0.09170 0.43890
H2 H 0.46990 0.10590 0.55850
H3 H 0.47830 0.24420 0.64620
H4 H 0.41350 0.42270 0.66590
H5 H 0.25470 0.15830 0.32250
H6 H 0.10570 0.24730 0.18850
H7 H 0.03310 0.43230 0.20140
H8 H 0.11480 0.52220 0.35320
H9 H 0.33670 0.71860 0.73880
H10 H 0.27880 0.90350 0.73470
H11 H 0.14260 0.98210 0.58210
H12 H 0.07530 0.87660 0.43810
H13 H 0.13580 0.69310 0.44250
H14 H 0.32940 0.56460 0.66170
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
N1 C1 1.329 1_555 1_555
N2 N3 1.337 1_555 1_555
N3 C11 1.362 1_555 1_555
C1 C2 1.436 1_555 1_555
C2 C3 1.362 1_555 1_555
C3 C4 1.429 1_555 1_555
C4 N2 1.295 1_555 1_555
C5 C6 1.382 1_555 1_555
C6 C7 1.396 1_555 1_555
C7 C8 1.388 1_555 1_555
C8 C9 1.414 1_555 1_555
C9 C1 1.444 1_555 1_555
C10 C4 1.481 1_555 1_555
C11 C12 1.380 1_555 1_555
C12 C13 1.385 1_555 1_555
C13 C14 1.401 1_555 1_555
C14 C15 1.368 1_555 1_555
C15 C16 1.429 1_555 1_555
C16 C11 1.399 1_555 1_555
H1 N1 1.022 1_555 1_555
H2 N1 1.048 1_555 1_555
H3 C2 1.083 1_555 1_555
H4 C3 1.107 1_555 1_555
H5 C8 1.078 1_555 1_555
H6 C7 1.097 1_555 1_555
H7 C6 1.098 1_555 1_555
H8 C5 1.075 1_555 1_555
H9 C16 1.079 1_555 1_555
H10 C15 1.086 1_555 1_555
H11 C14 1.102 1_555 1_555
H12 C13 1.090 1_555 1_555
H13 C12 1.101 1_555 1_555
H14 N3 1.033 1_555 1_555
C5 C10 1.421 1_555 1_555
C9 C10 1.419 1_555 1_555
#END

data_CSD_CIF_QIRXEW
_audit_creation_date 2013-10-31
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD QIRXEW
_database_code_depnum_ccdc_archive 'CCDC 921941'
_chemical_formula_sum 'C40 H41.5 Cl4 O1.75 P2'
_chemical_formula_moiety
;
C37 H31 Cl1 P2 2+,H1 Cl1,2(Cl1 1-),0.75(C4 H10 O1),H2 O1
;
_journal_coden_Cambridge 29
_journal_volume 639
_journal_year 2013
_journal_page_first 2331
_journal_name_full 'Z.Anorg.Allg.Chem. '
loop_
_publ_author_name
"W.Petz"
"B.Neumuller"
_chemical_name_systematic
;
(chloromethylene)bis(triphenylphosphonium) chloride diethyl ether 
hydrochloride solvate monohydrate
;
_cell_volume   7061.643
_exptl_crystal_colour 'colorless'
_exptl_crystal_description 'prisms'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0441
_refine_ls_wR_factor_gt 0.0441
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,-1/2+z
7 -1/2-x,-1/2-y,-z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 15.546(1)
_cell_length_b 11.678(1)
_cell_length_c 39.181(2)
_cell_angle_alpha 90
_cell_angle_beta 96.90(1)
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
O 0.68
P 1.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.42813(4) -0.36606(6) 0.116565(19)
C1 C 0.34268(17) -0.4466(2) 0.13216(8)
H1 H 0.334(2) -0.420(3) 0.1539(10)
P1 P 0.37883(5) -0.59768(6) 0.137509(19)
C2 C 0.47903(18) -0.5926(2) 0.16540(7)
C3 C 0.4915(2) -0.5140(3) 0.19231(8)
H2 H 0.44860 -0.45800 0.19510
C4 C 0.5674(2) -0.5182(3) 0.21491(8)
H3 H 0.57630 -0.46490 0.23330
C5 C 0.6299(2) -0.5991(3) 0.21093(8)
H4 H 0.68190 -0.60070 0.22640
C6 C 0.6170(2) -0.6781(3) 0.18440(9)
H5 H 0.65990 -0.73450 0.18190
C7 C 0.5418(2) -0.6752(3) 0.16150(8)
H6 H 0.53310 -0.72910 0.14330
C8 C 0.39557(17) -0.6678(2) 0.09801(7)
C9 C 0.43139(19) -0.6119(3) 0.07159(8)
H7 H 0.44390 -0.53230 0.07330
C10 C 0.44859(19) -0.6730(3) 0.04286(8)
H8 H 0.47220 -0.63490 0.02470
C11 C 0.4317(2) -0.7890(3) 0.04045(9)
H9 H 0.44390 -0.83030 0.02070
C12 C 0.3971(2) -0.8451(3) 0.06662(10)
H10 H 0.38570 -0.92490 0.06480
C13 C 0.3788(2) -0.7858(3) 0.09542(9)
H11 H 0.35500 -0.82480 0.11340
C14 C 0.2990(2) -0.6720(2) 0.15821(8)
C15 C 0.22590(19) -0.7203(2) 0.13922(8)
H12 H 0.22000 -0.71840 0.11480
C16 C 0.1625(2) -0.7704(3) 0.15588(10)
H13 H 0.11290 -0.80330 0.14300
C17 C 0.1708(3) -0.7728(4) 0.19109(11)
H14 H 0.12670 -0.80670 0.20250
C18 C 0.2426(4) -0.7264(4) 0.20995(11)
H15 H 0.24810 -0.72950 0.23430
C19 C 0.3067(3) -0.6756(3) 0.19383(9)
H16 H 0.35600 -0.64320 0.20700
P2 P 0.24084(5) -0.40993(6) 0.105022(19)
C20 C 0.24754(17) -0.4568(2) 0.06219(7)
C21 C 0.29075(18) -0.3868(2) 0.04060(8)
H17 H 0.31090 -0.31320 0.04810
C22 C 0.3037(2) -0.4257(3) 0.00838(8)
H18 H 0.33290 -0.37860 -0.00630
C23 C 0.2745(2) -0.5325(3) -0.00268(8)
H19 H 0.28430 -0.55870 -0.02480
C24 C 0.23095(19) -0.6019(3) 0.01823(8)
H20 H 0.21000 -0.67460 0.01020
C25 C 0.21803(18) -0.5650(2) 0.05085(7)
H21 H 0.18930 -0.61300 0.06540
C26 C 0.15002(18) -0.4696(2) 0.12316(8)
C27 C 0.1509(2) -0.4681(3) 0.15892(9)
H22 H 0.19990 -0.43950 0.17320
C28 C 0.0799(2) -0.5086(3) 0.17331(10)
H23 H 0.07970 -0.50700 0.19750
C29 C 0.0090(2) -0.5515(3) 0.15236(12)
H24 H -0.03920 -0.58080 0.16240
C30 C 0.0078(2) -0.5520(3) 0.11740(11)
H25 H -0.04120 -0.58190 0.10340
C31 C 0.07718(18) -0.5096(3) 0.10192(9)
H26 H 0.07530 -0.50780 0.07760
C32 C 0.23155(17) -0.2566(2) 0.10554(8)
C33 C 0.2754(2) -0.1877(2) 0.13110(8)
H27 H 0.31510 -0.22070 0.14870
C34 C 0.2605(2) -0.0708(3) 0.13048(9)
H28 H 0.29070 -0.02320 0.14750
C35 C 0.2017(2) -0.0230(3) 0.10518(8)
H29 H 0.19190 0.05730 0.10500
C36 C 0.15711(19) -0.0910(2) 0.08026(8)
H30 H 0.11640 -0.05750 0.06310
C37 C 0.17174(18) -0.2081(2) 0.08021(8)
H31 H 0.14120 -0.25500 0.06300
H32 H 0.507(4) -0.326(6) 0.0803(18)
Cl2 Cl 0.57392(5) -0.30673(6) 0.05948(2)
H33 H 0.488(4) -0.216(6) 0.0406(18)
Cl3 Cl 0.42611(5) -0.14030(7) 0.02685(2)
Cl4 Cl 0.32387(6) -0.33458(8) 0.21153(2)
O1 O 0.86729(6) 0.45055(8) 0.22218(2)
O2? O 1.00000(6) 0.68484(8) 0.25000(2)
C38? C 0.93002(6) 0.61376(8) 0.23396(2)
H34? H 0.88200 0.63410 0.24600
H35? H 0.94640 0.53810 0.24180
C39? C 0.88783(6) 0.59439(8) 0.19680(2)
H36? H 0.84210 0.53910 0.19670
H37? H 0.86450 0.66540 0.18740
H38? H 0.93060 0.56660 0.18310
O3? O 1.00000(6) 0.51406(8) 0.25000(2)
C40? C 0.93162(6) 0.43753(8) 0.23567(2)
H39? H 0.91270 0.38560 0.25220
H40? H 0.94510 0.39700 0.21570
C41? C 0.86978(6) 0.53935(8) 0.22725(2)
H41? H 0.81480 0.51170 0.21660
H42? H 0.86190 0.57930 0.24810
H43? H 0.89410 0.59060 0.21180
H44? H 0.81740 0.49940 0.22390
H45? H 0.85440 0.36180 0.21710
O4? O 0.97168(6) 0.30885(8) 0.24028(2)
H46? H 0.92200 0.36300 0.23160
H47? H 0.94560 0.23280 0.23200
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cl1 C1 1.794 1_555 1_555
C1 H1 0.932 1_555 1_555
P1 C1 1.856 1_555 1_555
C2 P1 1.793 1_555 1_555
C3 C2 1.394 1_555 1_555
H2 C3 0.950 1_555 1_555
C4 C3 1.388 1_555 1_555
H3 C4 0.950 1_555 1_555
C5 C4 1.377 1_555 1_555
H4 C5 0.951 1_555 1_555
C6 C5 1.386 1_555 1_555
H5 C6 0.951 1_555 1_555
C7 C2 1.394 1_555 1_555
H6 C7 0.949 1_555 1_555
C8 P1 1.797 1_555 1_555
C9 C8 1.395 1_555 1_555
H7 C9 0.950 1_555 1_555
C10 C9 1.386 1_555 1_555
H8 C10 0.950 1_555 1_555
C11 C10 1.381 1_555 1_555
H9 C11 0.950 1_555 1_555
C12 C11 1.379 1_555 1_555
H10 C12 0.950 1_555 1_555
C13 C8 1.404 1_555 1_555
H11 C13 0.950 1_555 1_555
C14 P1 1.787 1_555 1_555
C15 C14 1.400 1_555 1_555
H12 C15 0.950 1_555 1_555
C16 C15 1.376 1_555 1_555
H13 C16 0.950 1_555 1_555
C17 C16 1.370 1_555 1_555
H14 C17 0.949 1_555 1_555
C18 C17 1.374 1_555 1_555
H15 C18 0.948 1_555 1_555
C19 C14 1.387 1_555 1_555
H16 C19 0.950 1_555 1_555
P2 C1 1.848 1_555 1_555
C20 P2 1.780 1_555 1_555
C21 C20 1.404 1_555 1_555
H17 C21 0.949 1_555 1_555
C22 C21 1.379 1_555 1_555
H18 C22 0.950 1_555 1_555
C23 C22 1.379 1_555 1_555
H19 C23 0.949 1_555 1_555
C24 C23 1.386 1_555 1_555
H20 C24 0.949 1_555 1_555
C25 C20 1.398 1_555 1_555
H21 C25 0.949 1_555 1_555
C26 P2 1.796 1_555 1_555
C27 C26 1.400 1_555 1_555
H22 C27 0.950 1_555 1_555
C28 C27 1.382 1_555 1_555
H23 C28 0.948 1_555 1_555
C29 C28 1.386 1_555 1_555
H24 C29 0.951 1_555 1_555
C30 C29 1.368 1_555 1_555
H25 C30 0.950 1_555 1_555
C31 C26 1.402 1_555 1_555
H26 C31 0.950 1_555 1_555
C32 P2 1.797 1_555 1_555
C33 C32 1.397 1_555 1_555
H27 C33 0.950 1_555 1_555
C34 C33 1.384 1_555 1_555
H28 C34 0.948 1_555 1_555
C35 C34 1.383 1_555 1_555
H29 C35 0.950 1_555 1_555
C36 C35 1.379 1_555 1_555
H30 C36 0.950 1_555 1_555
C37 C32 1.396 1_555 1_555
H31 C37 0.950 1_555 1_555
H32 Cl2 1.415 1_555 1_555
H33 Cl3 1.369 1_555 1_555
C6 C7 1.386 1_555 1_555
C12 C13 1.382 1_555 1_555
C18 C19 1.377 1_555 1_555
C24 C25 1.386 1_555 1_555
C30 C31 1.391 1_555 1_555
C36 C37 1.386 1_555 1_555
#END

data_CSD_CIF_QIXHAI
_audit_creation_date 2014-03-19
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD QIXHAI
_database_code_depnum_ccdc_archive 'CCDC 983708'
_chemical_formula_sum 'C59 H56 Cl5 Fe1 N4 O1'
_chemical_formula_moiety
;
C58 H52 N4 2+,C1 H4 O1,Cl4 Fe1 1-,Cl1 1-
;
_journal_coden_Cambridge 1500
_journal_volume 4
_journal_year 2014
_journal_page_first 14513
_journal_name_full 'RSC Advances '
loop_
_publ_author_name
"Kiu-Chor Sham"
"Chi-Chung Yee"
"Yi Pan"
"Kai-Chung Lau"
"Shek-Man Yiu"
"Hoi-Lun Kwong"
_chemical_name_systematic
;
5,5'-(1,1':3',1'':3'',1'''-Quaterphenyl-3,3'''-diyldipyridine-6,2-diyl)bis(10,
10-dimethyl-4-azoniatricyclo[7.1.1.0^2,7^]undeca-2,4,6-triene) 
tetrachloro-iron chloride methanol solvate
;
_cell_volume   5181.991
_exptl_crystal_colour 'yellowish green'
_exptl_crystal_density_diffrn 1.372
_exptl_special_details
;
Absolute configuration

;
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 133
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0347
_refine_ls_wR_factor_gt 0.0347
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a 11.4756(3)
_cell_length_b 17.6487(5)
_cell_length_c 26.0159(7)
_cell_angle_alpha 90
_cell_angle_beta 100.426(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
Fe 1.52
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe1 Fe 0.97758(5) 0.64782(3) 0.188471(19)
Cl1 Cl 0.86191(10) 0.59349(7) 0.23624(4)
Cl2 Cl 0.89888(7) 0.63452(6) 0.10601(3)
Cl3 Cl 1.15552(9) 0.59573(7) 0.20353(4)
Cl4 Cl 0.99554(8) 0.76924(6) 0.20590(3)
Fe2 Fe 0.51467(5) 0.25955(3) 0.31462(2)
Cl5 Cl 0.63470(9) 0.30864(7) 0.26671(4)
Cl6 Cl 0.33904(8) 0.31280(7) 0.29457(4)
Cl7 Cl 0.49607(11) 0.13727(6) 0.30038(4)
Cl8 Cl 0.58401(9) 0.28091(8) 0.39697(3)
Cl9 Cl 0.40872(7) 0.32882(5) 0.50336(3)
Cl10 Cl 0.08959(7) 0.57325(5) 0.99786(3)
O1 O 0.8837(3) 0.4595(2) 0.95962(13)
H1 H 0.94190 0.48890 0.96990
C1 C 0.7787(4) 0.4981(3) 0.96125(18)
H2 H 0.74940 0.52120 0.92710
H3 H 0.79340 0.53780 0.98800
H4 H 0.71950 0.46260 0.96980
O2 O 0.6255(4) 0.4214(3) 0.54924(18)
H5 H 0.57150 0.38880 0.54690
C2 C 0.7238(6) 0.3899(4) 0.5338(3)
H6 H 0.71000 0.38590 0.49560
H7 H 0.73820 0.33940 0.54920
H8 H 0.79300 0.42220 0.54560
N1 N 0.3901(3) 0.45239(19) 0.41895(11)
H9 H 0.362(3) 0.421(2) 0.4383(13)
N2 N 0.1619(2) 0.41403(18) 0.40184(11)
N3 N 0.5736(2) 0.13693(19) 0.50233(10)
N4 N 0.3590(3) 0.17766(19) 0.44745(11)
H10 H 0.400(3) 0.208(2) 0.4710(13)
C3 C 0.7229(3) 0.4876(2) 0.34252(16)
H11 H 0.77270 0.44610 0.35910
H12 H 0.74470 0.49960 0.30870
H13 H 0.63950 0.47220 0.33710
C4 C 0.8730(3) 0.5725(3) 0.39370(18)
H14 H 0.91430 0.52500 0.40460
H15 H 0.88590 0.60850 0.42290
H16 H 0.90370 0.59390 0.36410
C5 C 0.7411(3) 0.5571(2) 0.37755(14)
C6 C 0.5453(3) 0.6139(2) 0.33105(14)
H17 H 0.49770 0.66100 0.32630
H18 H 0.54920 0.59320 0.29600
C7 C 0.6702(3) 0.6319(2) 0.36004(14)
H19 H 0.71420 0.67060 0.34300
C8 C 0.6674(3) 0.6463(2) 0.41852(14)
H20 H 0.73710 0.67420 0.43740
H21 H 0.59240 0.66880 0.42510
C9 C 0.6752(3) 0.5594(2) 0.42562(13)
H22 H 0.72040 0.54040 0.45970
C10 C 0.5016(3) 0.4756(2) 0.43642(13)
H23 H 0.54550 0.45510 0.46780
C11 C 0.5525(3) 0.5292(2) 0.40892(12)
C12 C 0.4859(3) 0.5565(2) 0.36173(13)
C13 C 0.3714(3) 0.5305(2) 0.34505(13)
H24 H 0.32600 0.54880 0.31330
C14 C 0.3228(3) 0.4776(2) 0.37475(13)
C15 C 0.2006(3) 0.4482(2) 0.36203(13)
C16 C 0.1344(3) 0.4550(2) 0.31190(13)
H25 H 0.16460 0.48040 0.28490
C17 C 0.0227(3) 0.4232(3) 0.30323(14)
H26 H -0.02580 0.42660 0.26960
C18 C -0.0187(3) 0.3867(2) 0.34282(15)
H27 H -0.09460 0.36330 0.33640
C19 C 0.0521(3) 0.3841(2) 0.39304(14)
C20 C 0.0098(3) 0.3500(2) 0.43808(14)
C21 C -0.0961(3) 0.3085(3) 0.43128(17)
H28 H -0.14470 0.30500 0.39770
C22 C -0.1295(4) 0.2726(4) 0.47343(19)
H29 H -0.19890 0.24210 0.46820
C23 C -0.0633(4) 0.2804(4) 0.52345(19)
H30 H -0.08720 0.25450 0.55190
C24 C 0.0383(3) 0.3260(3) 0.53233(15)
C25 C 0.0762(3) 0.3584(2) 0.48925(14)
H31 H 0.14800 0.38660 0.49430
C26 C 0.1028(3) 0.3399(2) 0.58690(15)
C27 C 0.0393(4) 0.3446(3) 0.62804(17)
H32 H -0.04410 0.33750 0.62110
C28 C 0.0955(4) 0.3593(3) 0.67801(17)
H33 H 0.05120 0.36220 0.70550
C29 C 0.2166(4) 0.3699(3) 0.68854(15)
H34 H 0.25490 0.38070 0.72330
C30 C 0.2838(3) 0.3651(2) 0.64897(14)
C31 C 0.2246(3) 0.3495(2) 0.59789(13)
H35 H 0.26880 0.34540 0.57050
C32 C 0.4145(3) 0.3728(2) 0.66038(12)
C33 C 0.4690(4) 0.4344(2) 0.68969(13)
H36 H 0.42160 0.47240 0.70160
C34 C 0.5897(4) 0.4397(2) 0.70114(13)
H37 H 0.62540 0.48230 0.72010
C35 C 0.6609(4) 0.3840(2) 0.68549(13)
H38 H 0.74460 0.38790 0.69470
C36 C 0.6093(3) 0.3214(2) 0.65583(12)
C37 C 0.4862(3) 0.3189(2) 0.64298(12)
H39 H 0.45000 0.27880 0.62150
C38 C 0.6843(3) 0.2606(2) 0.64004(13)
C39 C 0.7878(3) 0.2379(3) 0.67379(14)
H40 H 0.81010 0.26210 0.70670
C40 C 0.8576(3) 0.1807(3) 0.65955(15)
H41 H 0.92770 0.16590 0.68270
C41 C 0.8262(3) 0.1447(2) 0.61171(14)
H42 H 0.87500 0.10550 0.60230
C42 C 0.7226(3) 0.1658(2) 0.57701(13)
C43 C 0.6538(3) 0.2242(2) 0.59176(13)
H43 H 0.58440 0.23970 0.56840
C44 C 0.6861(3) 0.1256(2) 0.52693(13)
C45 C 0.7607(3) 0.0765(2) 0.50576(15)
H44 H 0.84060 0.07010 0.52280
C46 C 0.7188(3) 0.0375(3) 0.46058(15)
H45 H 0.76880 0.00330 0.44650
C47 C 0.6032(3) 0.0486(2) 0.43587(14)
H46 H 0.57170 0.02230 0.40460
C48 C 0.5345(3) 0.0992(2) 0.45804(13)
C49 C 0.4082(3) 0.1132(2) 0.43414(13)
C50 C 0.3394(3) 0.0630(3) 0.40125(14)
H47 H 0.37340 0.01790 0.39050
C51 C 0.2202(3) 0.0784(2) 0.38383(15)
C52 C 0.1721(3) 0.1450(3) 0.39964(14)
C53 C 0.2443(3) 0.1947(2) 0.43079(14)
H48 H 0.21340 0.24130 0.44070
C54 C 0.1392(4) 0.0260(3) 0.34663(19)
H49 H 0.13950 -0.02520 0.36230
H50 H 0.16900 0.02150 0.31330
C55 C 0.0123(4) 0.0572(3) 0.33588(19)
H51 H -0.04750 0.02480 0.31320
C56 C -0.0220(4) 0.0828(4) 0.3885(2)
H52 H -0.10830 0.08740 0.38750
H53 H 0.01670 0.05330 0.41930
C57 C 0.0407(3) 0.1584(3) 0.38039(17)
H54 H 0.00600 0.20550 0.39280
C58 C 0.0114(3) 0.1417(3) 0.32064(17)
C59 C 0.0968(4) 0.1700(3) 0.28713(16)
H55 H 0.17700 0.15240 0.30170
H56 H 0.09560 0.22550 0.28640
H57 H 0.07330 0.15040 0.25150
C60 C -0.1134(4) 0.1699(3) 0.2968(2)
H58 H -0.12990 0.15860 0.25930
H59 H -0.11800 0.22470 0.30210
H60 H -0.17190 0.14430 0.31390
N5 N 0.1376(2) 0.71672(17) 0.06301(10)
H61 H 0.098(3) 0.687(2) 0.0399(12)
N6 N -0.0682(2) 0.76563(17) 0.00328(10)
N7 N 0.3388(2) 0.49054(17) 0.0986(1)
N8 N 0.1026(2) 0.46773(19) 0.09203(11)
H62 H 0.136(3) 0.5010(19) 0.0742(14)
C61 C 0.5097(3) 0.8338(3) 0.09124(16)
H63 H 0.56670 0.87570 0.09460
H64 H 0.42890 0.85410 0.08330
H65 H 0.52290 0.80000 0.06300
C62 C 0.6584(3) 0.7701(3) 0.15907(18)
H66 H 0.70630 0.81530 0.15600
H67 H 0.67980 0.73000 0.13640
H68 H 0.67340 0.75250 0.19540
C63 C 0.5261(3) 0.7896(2) 0.14244(14)
C64 C 0.3547(3) 0.8603(3) 0.17067(14)
H69 H 0.31690 0.87210 0.20110
H70 H 0.36680 0.90850 0.15290
C65 C 0.4742(3) 0.8221(3) 0.18947(14)
H71 H 0.53120 0.85190 0.21540
C66 C 0.4536(4) 0.7405(3) 0.20562(14)
H72 H 0.37970 0.73300 0.21950
H73 H 0.52240 0.71730 0.22870
C67 C 0.4433(3) 0.7199(2) 0.14701(13)
H74 H 0.47380 0.66900 0.13900
C68 C 0.2480(3) 0.6936(2) 0.08465(12)
H75 H 0.27670 0.64610 0.07510
C69 C 0.3193(3) 0.7392(2) 0.12076(12)
C70 C 0.2741(3) 0.8089(2) 0.13323(12)
C71 C 0.1611(3) 0.8301(2) 0.11116(12)
H76 H 0.13010 0.87700 0.12050
C72 C 0.0916(3) 0.7826(2) 0.07485(11)
C73 C -0.0294(3) 0.8020(2) 0.04810(12)
C74 C -0.0961(3) 0.8553(2) 0.06994(13)
H77 H -0.06530 0.87970 0.10210
C75 C -0.2078(3) 0.8712(2) 0.04306(14)
H78 H -0.25600 0.90700 0.05660
C76 C -0.2499(3) 0.8350(2) -0.00361(14)
H79 H -0.32710 0.84570 -0.02240
C77 C -0.1776(3) 0.7821(2) -0.02292(12)
C78 C -0.2174(3) 0.7428(2) -0.07408(12)
C79 C -0.3221(3) 0.7639(2) -0.10736(13)
H80 H -0.37000 0.80310 -0.09730
C80 C -0.3563(3) 0.7279(2) -0.15493(14)
H81 H -0.42770 0.74260 -0.17720
C81 C -0.2880(3) 0.6709(2) -0.17053(13)
H82 H -0.31200 0.64740 -0.20360
C82 C -0.1835(3) 0.6476(2) -0.13779(12)
C83 C -0.1495(3) 0.6839(2) -0.08944(12)
H83 H -0.07930 0.66820 -0.06670
C84 C -0.1107(3) 0.5857(2) -0.15500(12)
C85 C -0.1643(3) 0.5269(2) -0.18622(12)
H84 H -0.24830 0.52450 -0.19480
C86 C -0.0968(3) 0.4718(2) -0.20493(13)
H85 H -0.13500 0.43100 -0.22510
C87 C 0.0270(3) 0.4756(2) -0.19435(12)
H86 H 0.07280 0.43890 -0.20860
C88 C 0.0826(3) 0.5338(2) -0.16260(12)
C89 C 0.0134(3) 0.5876(2) -0.14293(12)
H87 H 0.05120 0.62660 -0.12080
C90 C 0.2143(3) 0.5387(2) -0.15123(12)
C91 C 0.2797(3) 0.5290(2) -0.19076(13)
H88 H 0.24060 0.51720 -0.22520
C92 C 0.4026(3) 0.5366(3) -0.17985(14)
H89 H 0.44690 0.53060 -0.20710
C93 C 0.4608(3) 0.5528(2) -0.12946(14)
H90 H 0.54450 0.55840 -0.12240
C94 C 0.3957(3) 0.5610(2) -0.08871(13)
C95 C 0.2729(3) 0.5546(2) -0.10048(12)
H91 H 0.22810 0.56120 -0.07350
C96 C 0.4592(3) 0.5766(2) -0.03504(13)
C97 C 0.5579(3) 0.6241(2) -0.02639(14)
H92 H 0.58200 0.64860 -0.05520
C98 C 0.6212(3) 0.6360(2) 0.02340(14)
H93 H 0.68770 0.66900 0.02860
C99 C 0.5876(3) 0.5999(2) 0.06556(13)
H94 H 0.63310 0.60680 0.09960
C100 C 0.4875(3) 0.5534(2) 0.05870(13)
C101 C 0.4234(3) 0.5430(2) 0.00858(12)
H95 H 0.35400 0.51250 0.00370
C102 C 0.4509(3) 0.5159(2) 0.10472(12)
C103 C 0.5304(3) 0.5061(2) 0.15190(13)
H96 H 0.60920 0.52470 0.15580
C104 C 0.4924(3) 0.4688(2) 0.19291(13)
H97 H 0.54510 0.46160 0.22520
C105 C 0.3772(3) 0.4423(2) 0.18647(13)
H98 H 0.34950 0.41620 0.21390
C106 C 0.3031(3) 0.4551(2) 0.13874(13)
C107 C 0.1770(3) 0.4313(2) 0.13033(12)
C108 C 0.1304(3) 0.3763(2) 0.15855(13)
H99 H 0.18160 0.34810 0.18440
C109 C 0.0093(3) 0.3621(2) 0.14947(12)
C110 C -0.0665(3) 0.4077(2) 0.11348(13)
C111 C -0.0164(3) 0.4588(2) 0.08426(13)
H100 H -0.06560 0.48810 0.05840
C112 C -0.0455(3) 0.2996(2) 0.17598(13)
H101 H -0.01960 0.30380 0.21430
H102 H -0.01830 0.25000 0.16470
C113 C -0.1821(3) 0.3035(2) 0.16249(14)
H103 H -0.22520 0.26600 0.18100
C114 C -0.2193(3) 0.3877(2) 0.16667(14)
H104 H -0.30270 0.39480 0.17070
H105 H -0.16460 0.41770 0.19280
C115 C -0.1980(3) 0.3971(2) 0.10961(13)
H106 H -0.25080 0.43330 0.08670
C116 C -0.2280(3) 0.3108(2) 0.10215(14)
C117 C -0.3621(3) 0.2973(3) 0.08855(17)
H107 H -0.38850 0.30220 0.05070
H108 H -0.40310 0.33490 0.10660
H109 H -0.38040 0.24630 0.09970
C118 C -0.1679(3) 0.2664(3) 0.06433(14)
H110 H -0.20690 0.27740 0.02840
H111 H -0.17360 0.21210 0.07120
H112 H -0.08430 0.28110 0.06900
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Fe1 Cl1 2.196 1_555 1_555
Cl2 Fe1 2.184 1_555 1_555
Cl3 Fe1 2.209 1_555 1_555
Cl4 Fe1 2.192 1_555 1_555
Fe2 Cl5 2.196 1_555 1_555
Cl6 Fe2 2.199 1_555 1_555
Cl7 Fe2 2.194 1_555 1_555
Cl8 Fe2 2.179 1_555 1_555
O1 H1 0.850 1_555 1_555
C1 O1 1.391 1_555 1_555
H2 C1 0.980 1_555 1_555
H3 C1 0.980 1_555 1_555
H4 C1 0.979 1_555 1_555
O2 H5 0.840 1_555 1_555
C2 O2 1.381 1_555 1_555
H6 C2 0.980 1_555 1_555
H7 C2 0.979 1_555 1_555
H8 C2 0.981 1_555 1_555
N1 H9 0.850 1_555 1_555
N2 C15 1.342 1_555 1_555
N3 C44 1.348 1_555 1_555
N4 H10 0.883 1_555 1_555
C3 H11 0.980 1_555 1_555
H12 C3 0.980 1_555 1_555
H13 C3 0.980 1_555 1_555
C4 H14 0.979 1_555 1_555
H15 C4 0.981 1_555 1_555
H16 C4 0.979 1_555 1_555
C5 C3 1.520 1_555 1_555
C6 H17 0.990 1_555 1_555
H18 C6 0.991 1_555 1_555
C7 C5 1.574 1_555 1_555
H19 C7 0.999 1_555 1_555
C8 C7 1.549 1_555 1_555
H20 C8 0.991 1_555 1_555
H21 C8 0.990 1_555 1_555
C9 C5 1.575 1_555 1_555
H22 C9 1.001 1_555 1_555
C10 N1 1.342 1_555 1_555
H23 C10 0.950 1_555 1_555
C11 C9 1.495 1_555 1_555
C12 C6 1.525 1_555 1_555
C13 C12 1.385 1_555 1_555
H24 C13 0.950 1_555 1_555
C14 N1 1.340 1_555 1_555
C15 C14 1.476 1_555 1_555
C16 C15 1.391 1_555 1_555
H25 C16 0.950 1_555 1_555
C17 C16 1.380 1_555 1_555
H26 C17 0.950 1_555 1_555
C18 C17 1.371 1_555 1_555
H27 C18 0.951 1_555 1_555
C19 N2 1.347 1_555 1_555
C20 C19 1.475 1_555 1_555
C21 C20 1.402 1_555 1_555
H28 C21 0.950 1_555 1_555
C22 C21 1.379 1_555 1_555
H29 C22 0.950 1_555 1_555
C23 C22 1.390 1_555 1_555
H30 C23 0.952 1_555 1_555
C24 C23 1.401 1_555 1_555
C25 C20 1.417 1_555 1_555
H31 C25 0.951 1_555 1_555
C26 C24 1.498 1_555 1_555
C27 C26 1.402 1_555 1_555
H32 C27 0.950 1_555 1_555
C28 C27 1.367 1_555 1_555
H33 C28 0.951 1_555 1_555
C29 C28 1.380 1_555 1_555
H34 C29 0.950 1_555 1_555
C30 C29 1.396 1_555 1_555
C31 C26 1.385 1_555 1_555
H35 C31 0.949 1_555 1_555
C32 C30 1.482 1_555 1_555
C33 C32 1.408 1_555 1_555
H36 C33 0.950 1_555 1_555
C34 C33 1.366 1_555 1_555
H37 C34 0.950 1_555 1_555
C35 C34 1.386 1_555 1_555
H38 C35 0.949 1_555 1_555
C36 C35 1.415 1_555 1_555
C37 C32 1.386 1_555 1_555
H39 C37 0.950 1_555 1_555
C38 C36 1.479 1_555 1_555
C39 C38 1.402 1_555 1_555
H40 C39 0.950 1_555 1_555
C40 C39 1.380 1_555 1_555
H41 C40 0.950 1_555 1_555
C41 C40 1.386 1_555 1_555
H42 C41 0.950 1_555 1_555
C42 C41 1.407 1_555 1_555
C43 C38 1.398 1_555 1_555
H43 C43 0.950 1_555 1_555
C44 C42 1.476 1_555 1_555
C45 C44 1.399 1_555 1_555
H44 C45 0.950 1_555 1_555
C46 C45 1.372 1_555 1_555
H45 C46 0.951 1_555 1_555
C47 C46 1.379 1_555 1_555
H46 C47 0.949 1_555 1_555
C48 N3 1.336 1_555 1_555
C49 N4 1.343 1_555 1_555
C50 C49 1.377 1_555 1_555
H47 C50 0.951 1_555 1_555
C51 C50 1.388 1_555 1_555
C52 C51 1.392 1_555 1_555
C53 N4 1.343 1_555 1_555
H48 C53 0.950 1_555 1_555
C54 C51 1.527 1_555 1_555
H49 C54 0.991 1_555 1_555
H50 C54 0.991 1_555 1_555
C55 C54 1.534 1_555 1_555
H51 C55 1.000 1_555 1_555
C56 C55 1.558 1_555 1_555
H52 C56 0.989 1_555 1_555
H53 C56 0.991 1_555 1_555
C57 C52 1.519 1_555 1_555
H54 C57 1.000 1_555 1_555
C58 C55 1.543 1_555 1_555
C59 C58 1.510 1_555 1_555
H55 C59 0.980 1_555 1_555
H56 C59 0.980 1_555 1_555
H57 C59 0.980 1_555 1_555
C60 C58 1.537 1_555 1_555
H58 C60 0.980 1_555 1_555
H59 C60 0.980 1_555 1_555
H60 C60 0.980 1_555 1_555
N5 H61 0.863 1_555 1_555
N6 C73 1.335 1_555 1_555
N7 C102 1.344 1_555 1_555
N8 H62 0.878 1_555 1_555
C61 H63 0.981 1_555 1_555
H64 C61 0.981 1_555 1_555
H65 C61 0.979 1_555 1_555
C62 H66 0.980 1_555 1_555
H67 C62 0.981 1_555 1_555
H68 C62 0.980 1_555 1_555
C63 C61 1.526 1_555 1_555
C64 H69 0.991 1_555 1_555
H70 C64 0.990 1_555 1_555
C65 C63 1.563 1_555 1_555
H71 C65 1.000 1_555 1_555
C66 C65 1.530 1_555 1_555
H72 C66 0.989 1_555 1_555
H73 C66 0.990 1_555 1_555
C67 C63 1.572 1_555 1_555
H74 C67 1.000 1_555 1_555
C68 N5 1.353 1_555 1_555
H75 C68 0.950 1_555 1_555
C69 C67 1.502 1_555 1_555
C70 C64 1.517 1_555 1_555
C71 C70 1.372 1_555 1_555
H76 C71 0.950 1_555 1_555
C72 N5 1.336 1_555 1_555
C73 C72 1.476 1_555 1_555
C74 C73 1.397 1_555 1_555
H77 C74 0.950 1_555 1_555
C75 C74 1.373 1_555 1_555
H78 C75 0.949 1_555 1_555
C76 C75 1.380 1_555 1_555
H79 C76 0.950 1_555 1_555
C77 N6 1.347 1_555 1_555
C78 C77 1.497 1_555 1_555
C79 C78 1.398 1_555 1_555
H80 C79 0.949 1_555 1_555
C80 C79 1.383 1_555 1_555
H81 C80 0.950 1_555 1_555
C81 C80 1.381 1_555 1_555
H82 C81 0.950 1_555 1_555
C82 C81 1.401 1_555 1_555
C83 C78 1.400 1_555 1_555
H83 C83 0.950 1_555 1_555
C84 C82 1.492 1_555 1_555
C85 C84 1.391 1_555 1_555
H84 C85 0.950 1_555 1_555
C86 C85 1.385 1_555 1_555
H85 C86 0.950 1_555 1_555
C87 C86 1.399 1_555 1_555
H86 C87 0.951 1_555 1_555
C88 C87 1.398 1_555 1_555
C89 C84 1.402 1_555 1_555
H87 C89 0.950 1_555 1_555
C90 C88 1.489 1_555 1_555
C91 C90 1.389 1_555 1_555
H88 C91 0.950 1_555 1_555
C92 C91 1.394 1_555 1_555
H89 C92 0.950 1_555 1_555
C93 C92 1.389 1_555 1_555
H90 C93 0.950 1_555 1_555
C94 C93 1.411 1_555 1_555
C95 C90 1.397 1_555 1_555
H91 C95 0.949 1_555 1_555
C96 C94 1.479 1_555 1_555
C97 C96 1.394 1_555 1_555
H92 C97 0.949 1_555 1_555
C98 C97 1.382 1_555 1_555
H93 C98 0.950 1_555 1_555
C99 C98 1.382 1_555 1_555
H94 C99 0.951 1_555 1_555
C100 C99 1.397 1_555 1_555
C101 C96 1.406 1_555 1_555
H95 C101 0.951 1_555 1_555
C102 C100 1.493 1_555 1_555
C103 C102 1.401 1_555 1_555
H96 C103 0.950 1_555 1_555
C104 C103 1.389 1_555 1_555
H97 C104 0.951 1_555 1_555
C105 C104 1.384 1_555 1_555
H98 C105 0.951 1_555 1_555
C106 N7 1.343 1_555 1_555
C107 N8 1.352 1_555 1_555
C108 C107 1.382 1_555 1_555
H99 C108 0.950 1_555 1_555
C109 C108 1.390 1_555 1_555
C110 C109 1.409 1_555 1_555
C111 N8 1.353 1_555 1_555
H100 C111 0.949 1_555 1_555
C112 C109 1.498 1_555 1_555
H101 C112 0.990 1_555 1_555
H102 C112 0.991 1_555 1_555
C113 C112 1.545 1_555 1_555
H103 C113 1.000 1_555 1_555
C114 C113 1.555 1_555 1_555
H104 C114 0.989 1_555 1_555
H105 C114 0.991 1_555 1_555
C115 C110 1.506 1_555 1_555
H106 C115 1.000 1_555 1_555
C116 C113 1.568 1_555 1_555
C117 C116 1.534 1_555 1_555
H107 C117 0.980 1_555 1_555
H108 C117 0.981 1_555 1_555
H109 C117 0.980 1_555 1_555
C118 C116 1.518 1_555 1_555
H110 C118 0.980 1_555 1_555
H111 C118 0.979 1_555 1_555
H112 C118 0.980 1_555 1_555
C4 C5 1.520 1_555 1_555
C6 C7 1.527 1_555 1_555
C8 C9 1.545 1_555 1_555
C10 C11 1.378 1_555 1_555
C11 C12 1.409 1_555 1_555
C13 C14 1.391 1_555 1_555
C18 C19 1.409 1_555 1_555
C24 C25 1.396 1_555 1_555
C30 C31 1.406 1_555 1_555
C36 C37 1.392 1_555 1_555
C42 C43 1.394 1_555 1_555
C47 C48 1.384 1_555 1_555
C48 C49 1.491 1_555 1_555
C52 C53 1.367 1_555 1_555
C56 C57 1.548 1_555 1_555
C57 C58 1.558 1_555 1_555
C62 C63 1.540 1_555 1_555
C64 C65 1.527 1_555 1_555
C66 C67 1.551 1_555 1_555
C68 C69 1.386 1_555 1_555
C69 C70 1.396 1_555 1_555
C71 C72 1.399 1_555 1_555
C76 C77 1.401 1_555 1_555
C82 C83 1.403 1_555 1_555
C88 C89 1.393 1_555 1_555
C94 C95 1.391 1_555 1_555
C100 C101 1.388 1_555 1_555
C105 C106 1.391 1_555 1_555
C106 C107 1.484 1_555 1_555
C110 C111 1.371 1_555 1_555
C114 C115 1.556 1_555 1_555
C115 C116 1.566 1_555 1_555
#END

data_CSD_CIF_QOYDAK
_audit_creation_date 2009-11-17
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD QOYDAK
_database_code_depnum_ccdc_archive 'CCDC 730796'
_chemical_formula_sum 'C27 H26 Cl1 N3 O4'
_chemical_formula_moiety
;
C27 H26 N3 O4 1+,Cl1 1-
;
_journal_coden_Cambridge 35
_journal_volume 74
_journal_year 2009
_journal_page_first 2771
_journal_name_full 'J.Org.Chem. '
loop_
_publ_author_name
"H.J.Kumpaty"
"M.L.Van Linn"
"M.S.Kabir"
"F.H.Forsterling"
"J.R.Deschamps"
"J.M.Cook"
_chemical_name_systematic
;
trans-2-Benzyl-3-(ethoxycarbonyl)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-β-c
arbolin-2-ium chloride
;
_cell_volume   2405.783
_exptl_crystal_colour 'pale yellow'
_exptl_crystal_density_diffrn 1.358
_exptl_special_details
;
Absolute configuration

;
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 113
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0349
_refine_ls_wR_factor_gt 0.0349
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
_cell_length_a 9.3419(6)
_cell_length_b 13.3456(7)
_cell_length_c 19.2967(10)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.21224(4) 0.47822(3) -0.06375(2)
C1 C 0.06591(15) 0.17351(10) 0.02617(8)
H1 H 0.17240 0.18030 0.02430
N1 N 0.03125(13) 0.06936(9) 0.05392(6)
H2 H -0.068(2) 0.0620(14) 0.0584(9)
C2 C 0.07429(15) -0.01416(11) 0.00536(7)
H3 H 0.04490 -0.07820 0.02820
C3 C -0.00932(15) -0.00798(11) -0.06331(8)
H4 H 0.03910 -0.04950 -0.09880
H5 H -0.10700 -0.03490 -0.05650
C4 C -0.01845(15) 0.09805(11) -0.08812(8)
C5 C -0.05719(15) 0.13689(11) -0.15497(8)
C6 C -0.09469(15) 0.09351(13) -0.21840(8)
H6 H -0.10030 0.02280 -0.22300
C7 C -0.12357(16) 0.15533(14) -0.27433(9)
H7 H -0.14870 0.12650 -0.31770
C8 C -0.11625(16) 0.25992(14) -0.26785(9)
H8 H -0.13820 0.30060 -0.30680
C9 C -0.07783(16) 0.30543(13) -0.20603(8)
H9 H -0.07210 0.37630 -0.20210
C10 C -0.04779(15) 0.24292(12) -0.14975(8)
N2 N -0.00728(14) 0.2668(1) -0.08272(7)
H10 H 0.014(2) 0.3229(16) -0.0703(11)
C11 C 0.01043(15) 0.17839(11) -0.04665(8)
C12 C 0.23702(15) -0.01843(12) -0.00246(7)
O1 O 0.31980(12) 0.04361(9) 0.01825(7)
O2 O 0.27253(12) -0.10411(9) -0.03332(6)
C13 C 0.42632(18) -0.12951(13) -0.03682(10)
H11 H 0.48410 -0.07360 -0.01790
H12 H 0.45500 -0.14050 -0.08560
C14 C 0.4520(2) -0.22160(18) 0.00411(14)
H13 H 0.55140 -0.24330 -0.00210
H14 H 0.38730 -0.27460 -0.01170
H15 H 0.43440 -0.20780 0.05330
C15 C 0.00864(16) 0.25592(11) 0.07248(7)
C16 C 0.10116(16) 0.33454(12) 0.08879(8)
H16 H 0.19750 0.33300 0.07300
C17 C 0.05309(16) 0.41514(12) 0.12800(8)
H17 H 0.11510 0.46900 0.13940
C18 C -0.08767(16) 0.41444(11) 0.14981(8)
N3 N -0.14242(14) 0.50089(10) 0.18874(6)
O3 O -0.05608(13) 0.56282(9) 0.21069(6)
O4 O -0.27270(12) 0.50751(9) 0.19722(6)
C19 C -0.18125(16) 0.33649(11) 0.13578(8)
H18 H -0.27670 0.33760 0.15280
C20 C -0.13222(15) 0.25708(12) 0.09637(8)
H19 H -0.19470 0.20310 0.08550
C21 C 0.09101(17) 0.05850(12) 0.12725(8)
H20 H 0.18620 0.09090 0.12930
H21 H 0.02720 0.09440 0.15990
C22 C 0.10550(17) -0.04896(11) 0.15064(8)
C23 C -0.01394(17) -0.10433(12) 0.16979(8)
H22 H -0.10630 -0.07470 0.16730
C24 C 0.00012(18) -0.20267(12) 0.19255(9)
H23 H -0.08230 -0.24020 0.20510
C25 C 0.13477(18) -0.24583(13) 0.19688(9)
H24 H 0.14450 -0.31320 0.21210
C26 C 0.25508(17) -0.19096(13) 0.17906(9)
H25 H 0.34730 -0.22050 0.18260
C27 C 0.24135(17) -0.09255(12) 0.15598(8)
H26 H 0.32410 -0.05500 0.14390
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 H1 1.000 1_555 1_555
N1 C1 1.524 1_555 1_555
H2 N1 0.936 1_555 1_555
C2 N1 1.511 1_555 1_555
H3 C2 1.000 1_555 1_555
C3 C2 1.540 1_555 1_555
H4 C3 0.990 1_555 1_555
H5 C3 0.989 1_555 1_555
C4 C3 1.496 1_555 1_555
C5 C4 1.437 1_555 1_555
C6 C5 1.399 1_555 1_555
H6 C6 0.949 1_555 1_555
C7 C6 1.385 1_555 1_555
H7 C7 0.951 1_555 1_555
C8 C7 1.403 1_555 1_555
H8 C8 0.950 1_555 1_555
C9 C8 1.386 1_555 1_555
H9 C9 0.950 1_555 1_555
C10 C5 1.421 1_555 1_555
N2 C10 1.385 1_555 1_555
H10 N2 0.811 1_555 1_555
C11 C1 1.499 1_555 1_555
C12 C2 1.529 1_555 1_555
O1 C12 1.201 1_555 1_555
O2 C12 1.331 1_555 1_555
C13 O2 1.478 1_555 1_555
H11 C13 0.991 1_555 1_555
H12 C13 0.990 1_555 1_555
C14 C13 1.480 1_555 1_555
H13 C14 0.980 1_555 1_555
H14 C14 0.979 1_555 1_555
H15 C14 0.981 1_555 1_555
C15 C1 1.515 1_555 1_555
C16 C15 1.395 1_555 1_555
H16 C16 0.950 1_555 1_555
C17 C16 1.390 1_555 1_555
H17 C17 0.949 1_555 1_555
C18 C17 1.381 1_555 1_555
N3 C18 1.469 1_555 1_555
O3 N3 1.230 1_555 1_555
O4 N3 1.231 1_555 1_555
C19 C18 1.386 1_555 1_555
H18 C19 0.950 1_555 1_555
C20 C15 1.394 1_555 1_555
H19 C20 0.951 1_555 1_555
C21 N1 1.528 1_555 1_555
H20 C21 0.990 1_555 1_555
H21 C21 0.991 1_555 1_555
C22 C21 1.510 1_555 1_555
C23 C22 1.388 1_555 1_555
H22 C23 0.950 1_555 1_555
C24 C23 1.390 1_555 1_555
H23 C24 0.950 1_555 1_555
C25 C24 1.386 1_555 1_555
H24 C25 0.950 1_555 1_555
C26 C25 1.385 1_555 1_555
H25 C26 0.950 1_555 1_555
C27 C22 1.400 1_555 1_555
H26 C27 0.950 1_555 1_555
C4 C11 1.365 1_555 1_555
C9 C10 1.398 1_555 1_555
N2 C11 1.380 1_555 1_555
C19 C20 1.382 1_555 1_555
C26 C27 1.393 1_555 1_555
#END

data_CSD_CIF_RENLEB
_audit_creation_date 1997-09-09
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD RENLEB
_database_code_depnum_ccdc_archive 'CCDC 104715'
_database_code_depnum_ccdc_fiz 'CSD 406619'
_chemical_formula_sum 'C30 H33 B1 Cl3 N1 P1'
_chemical_formula_moiety
;
C21 H24 B1 Cl2 N1 P1 1+,Cl1 1-,1.5(C6 H6)
;
_journal_coden_Cambridge 29
_journal_volume 623
_journal_year 1997
_journal_page_first 1093
_journal_name_full 'Z.Anorg.Allg.Chem. '
loop_
_publ_author_name
"H.Braunschweig"
"R.Dirk"
"U.Englert"
_chemical_name_systematic
;
(o-((bis(Dimethylammonio)dichloroboryl)methyl)phenyl)diphenylphosphane 
chloride benzene solvate
;
_cell_volume   1505.593
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.23
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.048
_refine_ls_wR_factor_gt 0.048
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.9071(9)
_cell_length_b 12.966(1)
_cell_length_c 13.138(1)
_cell_angle_alpha 112.745(7)
_cell_angle_beta 98.793(7)
_cell_angle_gamma 97.315(7)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
Cl 0.99
N 0.68
P 1.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.15169(6) 0.13616(5) 0.31742(5)
Cl2 Cl 0.10652(7) 0.29179(6) 0.54559(6)
Cl3 Cl 0.47552(8) 0.93238(5) 0.61886(5)
P1 P 0.43028(6) 0.24475(5) 0.22992(4)
N1 N 0.3001(2) 0.1482(2) 0.5205(1)
C1 C 0.3656(2) 0.3278(2) 0.4771(2)
C2 C 0.1923(3) 0.0547(2) 0.5190(2)
C3 C 0.3890(3) 0.2106(2) 0.6371(2)
C4 C 0.3477(2) 0.3610(2) 0.2966(2)
C5 C 0.3304(2) 0.3930(2) 0.4075(2)
C6 C 0.2769(3) 0.4913(2) 0.4536(2)
C7 C 0.2461(3) 0.5559(2) 0.3944(2)
C8 C 0.2633(3) 0.5230(2) 0.2851(2)
C9 C 0.3124(3) 0.4252(2) 0.2358(2)
C10 C 0.3477(3) 0.1691(2) 0.0827(2)
C11 C 0.2032(3) 0.1431(3) 0.0478(2)
C12 C 0.1410(3) 0.0799(3) -0.0657(3)
C13 C 0.2219(4) 0.0455(3) -0.1438(2)
C14 C 0.3631(4) 0.0712(3) -0.1107(2)
C15 C 0.4274(3) 0.1330(2) 0.0026(2)
C16 C 0.6110(2) 0.2988(2) 0.2454(2)
C17 C 0.7092(3) 0.2495(2) 0.2864(2)
C18 C 0.8489(3) 0.2929(3) 0.3009(3)
C19 C 0.8895(3) 0.3816(3) 0.2739(3)
C20 C 0.7930(3) 0.4294(3) 0.2320(3)
C21 C 0.6530(3) 0.3888(2) 0.2167(2)
C22 C 0.4793(5) 0.6062(3) 0.0616(3)
C23 C 0.3687(4) 0.5134(3) 0.0109(3)
C24 C 0.6102(4) 0.5916(3) 0.0497(3)
C25 C 0.2348(5) 0.8366(4) 0.1430(4)
C26 C 0.1528(5) 0.7668(4) 0.0407(5)
C27 C 0.0483(5) 0.6856(4) 0.0319(5)
C28 C 0.0239(5) 0.6742(4) 0.1280(5)
C29 C 0.1081(5) 0.7480(4) 0.2317(5)
C30 C 0.2139(5) 0.8265(4) 0.2364(4)
B1 B 0.2405(3) 0.2307(2) 0.4693(2)
H1 H 0.437(3) 0.173(2) 0.274(2)
H2 H 0.358(3) 0.114(2) 0.475(2)
H3 H 0.441(2) 0.291(2) 0.461(2)
H4 H 0.395(2) 0.381(2) 0.554(2)
H5 H 0.233(3) 0.002(2) 0.534(2)
H6 H 0.144(4) 0.096(3) 0.579(3)
H7 H 0.141(3) 0.012(2) 0.444(2)
H8 H 0.423(3) 0.157(2) 0.661(2)
H9 H 0.458(3) 0.256(2) 0.635(2)
H10 H 0.341(3) 0.261(2) 0.692(2)
H11 H 0.263(3) 0.513(2) 0.525(2)
H12 H 0.214(3) 0.625(2) 0.431(2)
H13 H 0.241(3) 0.566(2) 0.244(2)
H14 H 0.322(3) 0.406(2) 0.166(2)
H15 H 0.149(3) 0.165(2) 0.102(2)
H16 H 0.043(4) 0.068(3) -0.086(3)
H17 H 0.185(3) -0.003(3) -0.223(3)
H18 H 0.412(3) 0.054(2) -0.161(2)
H19 H 0.526(3) 0.147(2) 0.026(2)
H20 H 0.680(3) 0.195(2) 0.310(2)
H21 H 0.912(4) 0.271(3) 0.333(3)
H22 H 0.981(4) 0.412(3) 0.286(3)
H23 H 0.811(4) 0.499(3) 0.212(3)
H24 H 0.588(3) 0.424(2) 0.191(2)
H25 H 0.454(3) 0.671(2) 0.094(2)
H26 H 0.678(4) 0.647(3) 0.077(3)
H27 H 0.279(4) 0.526(3) 0.018(3)
H28 H 0.31090 0.89550 0.14750
H29 H 0.17120 0.77680 -0.02650
H30 H -0.00910 0.63590 -0.04350
H31 H -0.05210 0.61370 0.12060
H32 H 0.08720 0.74030 0.29930
H33 H 0.27480 0.87630 0.31030
C24A C 0.3898(4) 0.4084(3) -0.0497(3)
C22A C 0.5207(5) 0.3938(3) -0.0616(3)
C23A C 0.6313(4) 0.4866(3) -0.0109(3)
H27A H 0.721(4) 0.474(3) -0.018(3)
H25A H 0.546(3) 0.329(2) -0.094(2)
H26A H 0.322(4) 0.353(3) -0.077(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cl1 B1 1.886 1_555 1_555
Cl2 B1 1.859 1_555 1_555
P1 C4 1.795 1_555 1_555
N1 C2 1.502 1_555 1_555
C1 C5 1.499 1_555 1_555
C2 H5 0.905 1_555 1_555
C3 N1 1.492 1_555 1_555
C4 C5 1.397 1_555 1_555
C5 C6 1.395 1_555 1_555
C6 C7 1.377 1_555 1_555
C7 C8 1.376 1_555 1_555
C8 C9 1.372 1_555 1_555
C9 C4 1.399 1_555 1_555
C10 P1 1.794 1_555 1_555
C11 C10 1.389 1_555 1_555
C12 C11 1.386 1_555 1_555
C13 C12 1.372 1_555 1_555
C14 C13 1.357 1_555 1_555
C15 C10 1.385 1_555 1_555
C16 P1 1.788 1_555 1_555
C17 C16 1.382 1_555 1_555
C18 C17 1.381 1_555 1_555
C19 C18 1.361 1_555 1_555
C20 C19 1.362 1_555 1_555
C21 C16 1.393 1_555 1_555
C22 C23 1.383 1_555 1_555
C23 H27 0.936 1_555 1_555
C24 C22 1.358 1_555 1_555
C25 C26 1.350 1_555 1_555
C26 C27 1.336 1_555 1_555
C27 C28 1.379 1_555 1_555
C28 C29 1.382 1_555 1_555
C29 C30 1.341 1_555 1_555
C30 C25 1.327 1_555 1_555
B1 N1 1.594 1_555 1_555
H1 P1 1.275 1_555 1_555
H2 N1 0.921 1_555 1_555
H3 C1 0.944 1_555 1_555
H4 C1 0.949 1_555 1_555
H6 C2 0.996 1_555 1_555
H7 C2 0.943 1_555 1_555
H8 C3 0.944 1_555 1_555
H9 C3 0.855 1_555 1_555
H10 C3 0.996 1_555 1_555
H11 C6 0.907 1_555 1_555
H12 C7 0.960 1_555 1_555
H13 C8 0.938 1_555 1_555
H14 C9 0.876 1_555 1_555
H15 C11 0.936 1_555 1_555
H16 C12 0.943 1_555 1_555
H17 C13 0.965 1_555 1_555
H18 C14 0.856 1_555 1_555
H19 C15 0.950 1_555 1_555
H20 C17 0.908 1_555 1_555
H21 C18 0.841 1_555 1_555
H22 C19 0.905 1_555 1_555
H23 C20 1.035 1_555 1_555
H24 C21 0.930 1_555 1_555
H25 C22 0.872 1_555 1_555
H26 C24 0.837 1_555 1_555
H28 C25 0.980 1_555 1_555
H29 C26 0.980 1_555 1_555
H30 C27 0.980 1_555 1_555
H31 C28 0.980 1_555 1_555
H32 C29 0.980 1_555 1_555
H33 C30 0.980 1_555 1_555
C24A C23 1.348 1_555 1_555
C22A C24A 1.358 1_555 1_555
C23A C24 1.348 1_555 1_555
H27A C23A 0.936 1_555 1_555
H25A C22A 0.872 1_555 1_555
H26A C24A 0.837 1_555 1_555
C1 B1 1.611 1_555 1_555
C14 C15 1.386 1_555 1_555
C20 C21 1.374 1_555 1_555
C22A C23A 1.383 1_555 1_555
#END

data_CSD_CIF_REVCEB02
_audit_creation_date 2011-08-01
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD REVCEB02
_database_code_depnum_ccdc_archive 'CCDC 829504'
_chemical_formula_sum 'C14 H24 Cl2 N2 O2'
_chemical_formula_moiety
;
C14 H19 N2 1+,H5 O2 1+,2(Cl1 1-)
;
_journal_coden_Cambridge 1147
_journal_volume 10
_journal_year 2010
_journal_page_first 5092
_journal_name_full 'Cryst.Growth Des. '
loop_
_publ_author_name
"A.A.Hoser"
"L.Dobrzycki"
"M.J.Gutmann"
"K.Wozniak"
_chemical_name_systematic
;
Hydronium (8-(dimethylamino)naphthalen-8-yl)dimethylammonium dichloride
;
_cell_volume   1736.133
_exptl_special_details
;
monoclinic polymorph

;
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.025
_refine_ls_wR_factor_gt 0.025
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 10.085(1)
_cell_length_b 9.811(1)
_cell_length_c 17.915(1)
_cell_angle_alpha 90
_cell_angle_beta 101.639(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.01254(2) 0.90036(3) 0.667808(15)
Cl2 Cl 0.477219(17) 0.909230(17) 0.846174(12)
O1 O 0.13902(3) 0.649488(19) 0.743076(11)
O2 O 0.38336(3) 0.65871(2) 0.752798(14)
H1 H 0.09982 0.56791 0.71192
H2 H 0.09420 0.73424 0.71820
H3 H 0.41936 0.74001 0.78339
H4 H 0.42399 0.57712 0.78039
H5 H 0.25881 0.65452 0.74849
N1 N 0.834968(17) 0.842202(15) 0.882415(9)
N2 N 0.725452(16) 0.751699(14) 0.992783(8)
C1 C 0.966164(17) 0.796404(15) 0.924829(9)
C2 C 1.08181(2) 0.818991(19) 0.896787(11)
C3 C 1.20977(2) 0.77526(2) 0.937449(12)
C4 C 1.219782(19) 0.708320(18) 1.005749(11)
C5 C 1.11390(2) 0.611019(19) 1.106196(10)
C6 C 1.00132(2) 0.58336(2) 1.135954(11)
C7 C 0.87227(2) 0.628535(19) 1.097541(10)
C8 C 0.858978(17) 0.699202(15) 1.030137(9)
C9 C 0.972406(17) 0.726600(15) 0.995697(9)
C10 C 1.102396(18) 0.681324(16) 1.035863(10)
C11 C 0.79219(2) 0.76597(3) 0.810157(12)
C12 C 0.83118(3) 0.99096(2) 0.86935(2)
C13 C 0.67592(2) 0.86003(2) 1.038721(12)
C14 C 0.62282(2) 0.641864(19) 0.972314(12)
H6 H 0.74978 0.80114 0.93699
H7 H 1.07445 0.86948 0.84249
H8 H 1.29844 0.79592 0.91498
H9 H 1.31817 0.67630 1.03902
H10 H 1.21656 0.58252 1.13639
H11 H 1.01035 0.52865 1.18938
H12 H 0.78465 0.61015 1.12211
H13 H 0.79383 0.65870 0.82262
H14 H 0.85853 0.78416 0.77038
H15 H 0.69030 0.79569 0.78490
H16 H 0.86211 1.04532 0.92371
H17 H 0.89632 1.01935 0.83062
H18 H 0.72698 1.01850 0.84419
H19 H 0.65119 0.81503 1.08899
H20 H 0.75358 0.93615 1.05404
H21 H 0.58605 0.90326 1.00332
H22 H 0.60318 0.59359 1.02419
H23 H 0.65908 0.56407 0.93680
H24 H 0.53072 0.69075 0.93960
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 H1 1.010 1_555 1_555
O2 H3 0.994 1_555 1_555
H2 O1 1.006 1_555 1_555
H4 O2 0.986 1_555 1_555
H5 O1 1.193 1_555 1_555
N1 C1 1.457 1_555 1_555
N2 C8 1.471 1_555 1_555
C1 C2 1.378 1_555 1_555
C2 C3 1.414 1_555 1_555
C3 C4 1.374 1_555 1_555
C4 C10 1.421 1_555 1_555
C5 C6 1.375 1_555 1_555
C6 C7 1.415 1_555 1_555
C7 C8 1.375 1_555 1_555
C8 C9 1.430 1_555 1_555
C9 C1 1.433 1_555 1_555
C10 C5 1.421 1_555 1_555
C11 N1 1.482 1_555 1_555
C12 N1 1.477 1_555 1_555
C13 N2 1.491 1_555 1_555
C14 N2 1.488 1_555 1_555
H6 N2 1.180 1_555 1_555
H7 C2 1.081 1_555 1_555
H8 C3 1.071 1_555 1_555
H9 C4 1.095 1_555 1_555
H10 C5 1.103 1_555 1_555
H11 C6 1.085 1_555 1_555
H12 C7 1.079 1_555 1_555
H13 C11 1.075 1_555 1_555
H14 C11 1.086 1_555 1_555
H15 C11 1.076 1_555 1_555
H16 C12 1.099 1_555 1_555
H17 C12 1.084 1_555 1_555
H18 C12 1.091 1_555 1_555
H19 C13 1.076 1_555 1_555
H20 C13 1.077 1_555 1_555
H21 C13 1.082 1_555 1_555
H22 C14 1.096 1_555 1_555
H23 C14 1.102 1_555 1_555
H24 C14 1.103 1_555 1_555
O2 H5 1.243 1_555 1_555
C9 C10 1.433 1_555 1_555
#END

data_CSD_CIF_REVCEB08
_audit_creation_date 2015-12-19
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD REVCEB08
_database_code_depnum_ccdc_archive 'CCDC 1442605'
_chemical_formula_sum 'C14 H24 Cl2 N2 O2'
_chemical_formula_moiety
;
C14 H19 N2 1+,H5 O2 1+,2(Cl1 1-)
;
_journal_coeditor_code "fc5011"
_journal_coden_Cambridge 1742
_journal_volume 3
_journal_year 2016
_journal_page_first 61
_journal_name_full 'IUCrJ '
loop_
_publ_author_name
"W.F.Sanjuan-Szklarz"
"A.A.Hoser"
"M.Gutmann"
"A..Madsen"
"K.Wozniak"
_chemical_name_systematic
;
Hydronium 8-(dimethylamino)-N,N-dimethylnaphthalen-1-aminium dichloride
;
_cell_volume   1736.127
_exptl_crystal_density_diffrn 1.237
_exptl_special_details
;
monoclinic polymorph

;
_diffrn_ambient_temperature 100
_refine_special_details
;
Transferable Aspherical Atom Model (TAAM) refinement with 2theta max = 50 
degrees
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0149
_refine_ls_wR_factor_gt 0.0149
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 10.085
_cell_length_b 9.811
_cell_length_c 17.915
_cell_angle_alpha 90
_cell_angle_beta 101.64
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.01220(2) 0.90089(2) 0.668041(1)
Cl2 Cl 0.47726(2) 0.90905(2) 0.846026(1)
O1 O 0.13957(6) 0.64946(6) 0.74331(3)
O2 O 0.38262(6) 0.65858(7) 0.75258(3)
H1 H 0.111(1) 0.588(1) 0.7207(6)
H2 H 0.108(1) 0.712(1) 0.7256(6)
H3 H 0.409(1) 0.720(1) 0.7747(6)
H4 H 0.412(1) 0.597(1) 0.7728(6)
H5 H 0.258(1) 0.654(1) 0.7484(6)
N1 N 0.83470(6) 0.84221(5) 0.88251(3)
N2 N 0.72553(5) 0.75184(5) 0.99268(3)
C1 C 0.96625(6) 0.79653(6) 0.92479(4)
C2 C 1.08187(7) 0.81899(7) 0.89675(4)
C3 C 1.20975(7) 0.77518(7) 0.93755(4)
C4 C 1.21977(7) 0.70839(7) 1.00570(4)
C5 C 1.11380(7) 0.61112(7) 1.10620(4)
C6 C 1.00140(7) 0.58359(7) 1.13595(4)
C7 C 0.87234(7) 0.62871(7) 1.09752(4)
C8 C 0.85857(6) 0.69937(6) 1.03005(4)
C9 C 0.97251(7) 0.72666(6) 0.99568(4)
C10 C 1.10232(7) 0.68134(6) 1.03581(4)
C11 C 0.79234(8) 0.76626(8) 0.81012(4)
C12 C 0.83124(8) 0.99099(7) 0.86943(6)
C13 C 0.67608(8) 0.86005(7) 1.03853(5)
C14 C 0.62286(7) 0.64209(7) 0.97241(5)
H6 H 0.7507(9) 0.8011(9) 0.9378(5)
H7 H 1.0725(9) 0.8709(9) 0.8432(6)
H8 H 1.296(1) 0.7962(9) 0.9144(5)
H9 H 1.3153(10) 0.6753(9) 1.0397(5)
H10 H 1.2145(10) 0.5831(9) 1.1354(5)
H11 H 1.0094(9) 0.5323(10) 1.1880(5)
H12 H 0.785(1) 0.6088(9) 1.1210(5)
H13 H 0.793(1) 0.659(1) 0.8221(6)
H14 H 0.855(1) 0.788(1) 0.7706(6)
H15 H 0.690(1) 0.7974(10) 0.7838(5)
H16 H 0.862(1) 1.044(1) 0.9234(6)
H17 H 0.896(1) 1.020(1) 0.8324(6)
H18 H 0.730(1) 1.018(1) 0.8456(6)
H19 H 0.6522(10) 0.8185(10) 1.0867(6)
H20 H 0.750(1) 0.935(1) 1.0524(5)
H21 H 0.588(1) 0.9032(10) 1.0042(6)
H22 H 0.6046(10) 0.593(1) 1.0205(6)
H23 H 0.6609(10) 0.570(1) 0.9389(6)
H24 H 0.533(1) 0.6868(9) 0.9412(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 H1 0.751 1_555 1_555
O2 H3 0.741 1_555 1_555
H2 O1 0.733 1_555 1_555
H4 O2 0.735 1_555 1_555
H5 O1 1.180 1_555 1_555
N1 C1 1.459 1_555 1_555
N2 C8 1.467 1_555 1_555
C1 C2 1.377 1_555 1_555
C2 C3 1.415 1_555 1_555
C3 C4 1.371 1_555 1_555
C4 C10 1.422 1_555 1_555
C5 C6 1.373 1_555 1_555
C6 C7 1.415 1_555 1_555
C7 C8 1.376 1_555 1_555
C8 C9 1.434 1_555 1_555
C9 C1 1.433 1_555 1_555
C10 C5 1.421 1_555 1_555
C11 N1 1.482 1_555 1_555
C12 N1 1.478 1_555 1_555
C13 N2 1.489 1_555 1_555
C14 N2 1.487 1_555 1_555
H6 N2 1.168 1_555 1_555
H7 C2 1.073 1_555 1_555
H8 C3 1.057 1_555 1_555
H9 C4 1.081 1_555 1_555
H10 C5 1.080 1_555 1_555
H11 C6 1.048 1_555 1_555
H12 C7 1.068 1_555 1_555
H13 C11 1.074 1_555 1_555
H14 C11 1.061 1_555 1_555
H15 C11 1.088 1_555 1_555
H16 C12 1.087 1_555 1_555
H17 C12 1.059 1_555 1_555
H18 C12 1.058 1_555 1_555
H19 C13 1.026 1_555 1_555
H20 C13 1.041 1_555 1_555
H21 C13 1.061 1_555 1_555
H22 C14 1.035 1_555 1_555
H23 C14 1.049 1_555 1_555
H24 C14 1.059 1_555 1_555
O2 H5 1.245 1_555 1_555
C9 C10 1.431 1_555 1_555
#END

data_CSD_CIF_REVCEB09
_audit_creation_date 2015-12-19
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD REVCEB09
_database_code_depnum_ccdc_archive 'CCDC 1442606'
_chemical_formula_sum 'C14 H24 Cl2 N2 O2'
_chemical_formula_moiety
;
C14 H19 N2 1+,H5 O2 1+,2(Cl1 1-)
;
_journal_coeditor_code "fc5011"
_journal_coden_Cambridge 1742
_journal_volume 3
_journal_year 2016
_journal_page_first 61
_journal_name_full 'IUCrJ '
loop_
_publ_author_name
"W.F.Sanjuan-Szklarz"
"A.A.Hoser"
"M.Gutmann"
"A..Madsen"
"K.Wozniak"
_chemical_name_systematic
;
Hydronium 8-(dimethylamino)-N,N-dimethylnaphthalen-1-aminium dichloride
;
_cell_volume   1736.127
_exptl_crystal_density_diffrn 1.237
_exptl_special_details
;
monoclinic polymorph

;
_diffrn_ambient_temperature 100
_refine_special_details
;
Transferable Aspherical Atom Model (TAAM) refinement with 2theta max = 80 
degrees
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0189
_refine_ls_wR_factor_gt 0.0189
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 10.085
_cell_length_b 9.811
_cell_length_c 17.915
_cell_angle_alpha 90
_cell_angle_beta 101.64
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.012239(1) 0.900815(1) 0.668021(1)
Cl2 Cl 0.477244(1) 0.909082(1) 0.84605
O1 O 0.13931(3) 0.64947(3) 0.74315(2)
O2 O 0.38294(4) 0.65867(3) 0.75271(2)
H1 H 0.1099(8) 0.5851(8) 0.7197(4)
H2 H 0.1061(8) 0.7163(8) 0.7247(4)
H3 H 0.4109(8) 0.7229(9) 0.7760(4)
H4 H 0.4130(8) 0.5938(8) 0.7735(4)
H5 H 0.2556(9) 0.654(1) 0.7485(5)
N1 N 0.83485(3) 0.84221(3) 0.88247(2)
N2 N 0.72547(3) 0.75175(3) 0.99274(2)
C1 C 0.96619(3) 0.79644(3) 0.92482(2)
C2 C 1.08182(4) 0.81898(3) 0.89674(2)
C3 C 1.20978(4) 0.77524(4) 0.93748(2)
C4 C 1.21979(3) 0.70831(3) 1.00573(2)
C5 C 1.11385(4) 0.61106(3) 1.10619(2)
C6 C 1.00135(4) 0.58342(4) 1.13598(2)
C7 C 0.87229(4) 0.62859(4) 1.09752(2)
C8 C 0.85880(3) 0.69926(3) 1.03010(2)
C9 C 0.97240(3) 0.72661(3) 0.99569(2)
C10 C 1.10238(3) 0.68132(3) 1.03584(2)
C11 C 0.79227(4) 0.76620(4) 0.81012(2)
C12 C 0.83123(4) 0.99094(4) 0.86937(3)
C13 C 0.67598(4) 0.85999(4) 1.03864(2)
C14 C 0.62288(4) 0.64196(4) 0.97237(2)
H6 H 0.7504(7) 0.8013(7) 0.9380(4)
H7 H 1.0733(7) 0.8703(7) 0.8431(4)
H8 H 1.2961(7) 0.7961(7) 0.9144(4)
H9 H 1.3151(7) 0.6745(6) 1.0398(4)
H10 H 1.2147(7) 0.5825(6) 1.1354(4)
H11 H 1.0097(7) 0.5329(7) 1.1884(4)
H12 H 0.7847(7) 0.6088(7) 1.1209(4)
H13 H 0.7935(8) 0.6591(8) 0.8221(4)
H14 H 0.8546(8) 0.7875(8) 0.7703(5)
H15 H 0.6896(8) 0.7979(7) 0.7837(4)
H16 H 0.8620(8) 1.0450(9) 0.9232(5)
H17 H 0.8952(8) 1.0203(8) 0.8320(5)
H18 H 0.7301(8) 1.0177(7) 0.8455(4)
H19 H 0.6520(7) 0.8186(7) 1.0877(4)
H20 H 0.7492(8) 0.9357(8) 1.0523(4)
H21 H 0.5876(8) 0.9030(7) 1.0045(4)
H22 H 0.6035(7) 0.5929(7) 1.0206(4)
H23 H 0.6606(7) 0.5693(7) 0.9389(4)
H24 H 0.5317(7) 0.6868(7) 0.9413(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 H1 0.783 1_555 1_555
O2 H3 0.777 1_555 1_555
H2 O1 0.779 1_555 1_555
H4 O2 0.768 1_555 1_555
H5 O1 1.158 1_555 1_555
N1 C1 1.458 1_555 1_555
N2 C8 1.469 1_555 1_555
C1 C2 1.378 1_555 1_555
C2 C3 1.415 1_555 1_555
C3 C4 1.374 1_555 1_555
C4 C10 1.422 1_555 1_555
C5 C6 1.375 1_555 1_555
C6 C7 1.415 1_555 1_555
C7 C8 1.375 1_555 1_555
C8 C9 1.432 1_555 1_555
C9 C1 1.433 1_555 1_555
C10 C5 1.421 1_555 1_555
C11 N1 1.482 1_555 1_555
C12 N1 1.477 1_555 1_555
C13 N2 1.490 1_555 1_555
C14 N2 1.487 1_555 1_555
H6 N2 1.167 1_555 1_555
H7 C2 1.073 1_555 1_555
H8 C3 1.056 1_555 1_555
H9 C4 1.082 1_555 1_555
H10 C5 1.083 1_555 1_555
H11 C6 1.050 1_555 1_555
H12 C7 1.069 1_555 1_555
H13 C11 1.072 1_555 1_555
H14 C11 1.062 1_555 1_555
H15 C11 1.093 1_555 1_555
H16 C12 1.089 1_555 1_555
H17 C12 1.059 1_555 1_555
H18 C12 1.056 1_555 1_555
H19 C13 1.040 1_555 1_555
H20 C13 1.041 1_555 1_555
H21 C13 1.061 1_555 1_555
H22 C14 1.041 1_555 1_555
H23 C14 1.051 1_555 1_555
H24 C14 1.069 1_555 1_555
O2 H5 1.272 1_555 1_555
C9 C10 1.433 1_555 1_555
#END

data_CSD_CIF_ROGPUA
_audit_creation_date 2014-05-15
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ROGPUA
_database_code_depnum_ccdc_archive 'CCDC 942629'
_chemical_formula_sum 'C24 H25 Cl1 N2 O2'
_chemical_formula_moiety
;
C22 H17 N2 1+,2(C1 H4 O1),Cl1 1-
;
_journal_coden_Cambridge 16
_journal_volume 70
_journal_year 2014
_journal_page_first 2251
_journal_name_full 'Tetrahedron '
loop_
_publ_author_name
"Xin Zhao"
"Feng Lin"
"Tian-Guang Zhan"
"Tian-You Zhou"
_chemical_name_systematic
;
1-(Biphenyl-4-yl)-4-(pyridin-4-yl)pyridinium chloride methanol solvate
;
_cell_volume   2106.564
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.289
_exptl_special_details
;
Absolute configuration

;
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 140
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0452
_refine_ls_wR_factor_gt 0.0452
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,-z
3 -x,1/2+y,1/2-z
4 1/2-x,-y,1/2+z
_cell_length_a 7.4179(10)
_cell_length_b 11.2220(15)
_cell_length_c 25.306(3)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.20327(6) 0.97914(4) 0.113332(16)
N1 N 0.0631(3) 0.70078(14) 0.25406(6)
N2 N 0.0617(2) 0.31217(12) 0.03451(5)
C1 C 0.0652(4) 0.58298(18) 0.26091(7)
H1 H 0.06400 0.55340 0.29610
C2 C 0.0692(3) 0.50043(16) 0.21970(7)
H2 H 0.07300 0.41740 0.22680
C3 C 0.0673(2) 0.54226(14) 0.16791(6)
C4 C 0.0642(3) 0.66517(15) 0.16050(7)
H3 H 0.06250 0.69770 0.12580
C5 C 0.0637(3) 0.73930(16) 0.20401(7)
H4 H 0.06360 0.82290 0.19810
C6 C 0.0687(2) 0.45994(13) 0.12226(6)
C7 C 0.0050(2) 0.34263(14) 0.12584(6)
H5 H -0.03550 0.31240 0.15880
C8 C 0.0010(2) 0.27116(14) 0.08155(6)
H6 H -0.04490 0.19230 0.08410
C9 C 0.1311(2) 0.42356(14) 0.03018(6)
H7 H 0.17750 0.45010 -0.00280
C10 C 0.1348(2) 0.49853(14) 0.07344(6)
H8 H 0.18250 0.57670 0.07000
C11 C 0.0534(2) 0.23886(14) -0.01262(6)
C12 C 0.1074(2) 0.12005(15) -0.01051(6)
H9 H 0.14360 0.08510 0.02200
C13 C 0.1074(2) 0.05396(14) -0.05656(6)
H10 H 0.14440 -0.02700 -0.05540
C14 C 0.0540(2) 0.10358(15) -0.10512(6)
C15 C -0.0038(2) 0.22269(15) -0.10523(6)
H11 H -0.04440 0.25730 -0.13730
C16 C -0.0031(2) 0.29075(14) -0.05969(6)
H12 H -0.04060 0.37170 -0.06050
C17 C 0.0615(2) 0.03334(15) -0.15468(6)
C18 C 0.0368(3) -0.09021(16) -0.15407(8)
H13 H 0.01140 -0.12980 -0.12170
C19 C 0.0491(3) -0.15520(19) -0.20075(8)
H14 H 0.03220 -0.23910 -0.20020
C20 C 0.0860(3) -0.0979(2) -0.24799(8)
H15 H 0.09520 -0.14270 -0.27970
C21 C 0.1096(3) 0.0240(2) -0.24915(7)
H16 H 0.13420 0.06300 -0.28170
C22 C 0.0973(3) 0.08973(18) -0.20280(7)
H17 H 0.11330 0.17370 -0.20380
O1 O 0.3289(3) 0.74830(15) 0.05581(7)
H18 H 0.31050 0.81020 0.07370
C23 C 0.4212(4) 0.7783(2) 0.00905(11)
H19 H 0.34290 0.82690 -0.01350
H20 H 0.45490 0.70530 -0.00980
H21 H 0.53020 0.82350 0.01790
O2 O 0.8051(2) 0.98885(16) 0.07913(6)
H22 H 0.91580 0.97990 0.08490
C24 C 0.7063(4) 0.9250(3) 0.11663(11)
H23 H 0.73710 0.95340 0.15210
H24 H 0.73520 0.84000 0.11370
H25 H 0.57710 0.93670 0.11030
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
N1 C1 1.333 1_555 1_555
N2 C8 1.353 1_555 1_555
C1 H1 0.950 1_555 1_555
C2 C1 1.395 1_555 1_555
H2 C2 0.949 1_555 1_555
C3 C2 1.392 1_555 1_555
C4 C3 1.392 1_555 1_555
H3 C4 0.951 1_555 1_555
C5 N1 1.338 1_555 1_555
H4 C5 0.950 1_555 1_555
C6 C3 1.479 1_555 1_555
C7 C6 1.402 1_555 1_555
H5 C7 0.949 1_555 1_555
C8 C7 1.379 1_555 1_555
H6 C8 0.950 1_555 1_555
C9 N2 1.356 1_555 1_555
H7 C9 0.951 1_555 1_555
C10 C6 1.398 1_555 1_555
H8 C10 0.950 1_555 1_555
C11 N2 1.450 1_555 1_555
C12 C11 1.393 1_555 1_555
H9 C12 0.950 1_555 1_555
C13 C12 1.381 1_555 1_555
H10 C13 0.950 1_555 1_555
C14 C13 1.406 1_555 1_555
C15 C14 1.404 1_555 1_555
H11 C15 0.949 1_555 1_555
C16 C11 1.391 1_555 1_555
H12 C16 0.950 1_555 1_555
C17 C14 1.482 1_555 1_555
C18 C17 1.399 1_555 1_555
H13 C18 0.951 1_555 1_555
C19 C18 1.391 1_555 1_555
H14 C19 0.950 1_555 1_555
C20 C19 1.385 1_555 1_555
H15 C20 0.949 1_555 1_555
C21 C20 1.379 1_555 1_555
H16 C21 0.950 1_555 1_555
C22 C17 1.398 1_555 1_555
H17 C22 0.950 1_555 1_555
O1 H18 0.840 1_555 1_555
C23 O1 1.408 1_555 1_555
H19 C23 0.980 1_555 1_555
H20 C23 0.980 1_555 1_555
H21 C23 0.980 1_555 1_555
O2 H22 0.840 1_555 1_555
C24 O2 1.397 1_555 1_555
H23 C24 0.980 1_555 1_555
H24 C24 0.980 1_555 1_555
H25 C24 0.981 1_555 1_555
C4 C5 1.380 1_555 1_555
C9 C10 1.381 1_555 1_555
C15 C16 1.383 1_555 1_555
C21 C22 1.389 1_555 1_555
#END

data_CSD_CIF_ROKYIA
_audit_creation_date 2009-03-24
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ROKYIA
_database_code_depnum_ccdc_archive 'CCDC 701476'
_chemical_formula_sum 'C10 H16 Cl1 N1 O2'
_chemical_formula_moiety
;
C10 H16 N1 O2 1+,Cl1 1-
;
_journal_coden_Cambridge 1078
_journal_year 2008
_journal_name_full 'CSD Communication(Private Communication) '
loop_
_publ_author_name
"S.S.Karlov"
"E.Kh.Lermontova"
"A.V.Churakov"
"J.A.K.Howard"
"G.S.Zaitseva"
_chemical_name_systematic
;
N-Phenyl-N,N-bis(2-hydroxyethyl)ammonium chloride
;
_cell_volume   1094.425
_exptl_crystal_colour 'light green'
_exptl_crystal_density_diffrn 1.321
_exptl_special_details
;
contribution from N.S.Kurnakov Institute of General and Inorganic Chemistry 
of Russian Academy of Sciences, 31 Leninskii prospect, Moscow, 119991, Russia
;
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 120
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0309
_refine_ls_wR_factor_gt 0.0309
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 11.2779(9)
_cell_length_b 9.1011(7)
_cell_length_c 11.2614(8)
_cell_angle_alpha 90
_cell_angle_beta 108.768(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.18910(3) 0.02348(3) 0.42445(2)
O1 O 0.87276(8) -0.23119(10) 0.39587(9)
O2 O 0.87891(9) 0.33242(10) 0.50989(8)
N1 N 0.80556(8) 0.10527(10) 0.30863(9)
C1 C 0.80743(11) -0.17080(13) 0.27601(11)
C2 C 0.85760(11) -0.02325(12) 0.25365(11)
C3 C 0.88365(11) 0.24055(12) 0.30839(11)
C4 C 0.85354(12) 0.36628(13) 0.38131(11)
C5 C 0.6699(1) 0.12638(12) 0.24139(10)
C6 C 0.63177(11) 0.17949(14) 0.11981(11)
C7 C 0.50399(12) 0.19112(16) 0.05640(12)
C8 C 0.41749(12) 0.14928(15) 0.11361(13)
C9 C 0.45741(11) 0.09697(14) 0.23528(12)
C10 C 0.58488(11) 0.08514(13) 0.30065(11)
H1 H 0.8529(17) -0.184(2) 0.4497(18)
H2 H 0.9471(17) 0.3067(19) 0.5362(16)
H3 H 0.8136(14) 0.0826(17) 0.3879(15)
H4 H 0.9697(13) 0.2081(15) 0.3441(12)
H5 H 0.9474(14) -0.0198(15) 0.2920(13)
H6 H 0.8402(14) -0.0034(15) 0.1684(14)
H7 H 0.8707(13) 0.2702(16) 0.2248(14)
H8 H 0.6136(14) 0.0518(16) 0.3832(15)
H9 H 0.3985(15) 0.0678(17) 0.2747(14)
H10 H 0.9015(14) 0.4522(17) 0.3672(14)
H11 H 0.8187(13) -0.2371(17) 0.2160(14)
H12 H 0.7180(14) -0.1646(16) 0.2634(14)
H13 H 0.7656(15) 0.3903(17) 0.3460(14)
H14 H 0.6911(14) 0.2052(17) 0.0808(14)
H15 H 0.3321(15) 0.1570(17) 0.0689(14)
H16 H 0.4802(16) 0.229(2) -0.0300(17)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C1 1.424 1_555 1_555
O2 C4 1.417 1_555 1_555
N1 C2 1.526 1_555 1_555
C1 C2 1.509 1_555 1_555
C2 H5 0.965 1_555 1_555
C3 N1 1.514 1_555 1_555
C4 C3 1.509 1_555 1_555
C5 N1 1.485 1_555 1_555
C6 C5 1.384 1_555 1_555
C7 C6 1.391 1_555 1_555
C8 C7 1.384 1_555 1_555
C9 C8 1.382 1_555 1_555
C10 C5 1.385 1_555 1_555
H1 O1 0.830 1_555 1_555
H2 O2 0.766 1_555 1_555
H3 N1 0.892 1_555 1_555
H4 C3 0.969 1_555 1_555
H6 C2 0.934 1_555 1_555
H7 C3 0.944 1_555 1_555
H8 C10 0.931 1_555 1_555
H9 C9 0.948 1_555 1_555
H10 C4 0.992 1_555 1_555
H11 C1 0.945 1_555 1_555
H12 C1 0.974 1_555 1_555
H13 C4 0.967 1_555 1_555
H14 C6 0.941 1_555 1_555
H15 C8 0.935 1_555 1_555
H16 C7 0.985 1_555 1_555
C9 C10 1.393 1_555 1_555
#END

data_CSD_CIF_RUWGAR
_audit_creation_date 1998-03-12
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD RUWGAR
_database_code_depnum_ccdc_archive 'CCDC 129476'
_chemical_formula_sum 'C22 H30 Cl1 N2 O4 P1'
_chemical_formula_moiety
;
C22 H30 N2 O4 P1 1+,Cl1 1-
;
_journal_coeditor_code "IUCr NA1308"
_journal_coden_Cambridge 591
_journal_volume 53
_journal_year 1997
_journal_page_first 1952
_journal_name_full 'Acta Crystallogr.,Sect.C:Cryst.Struct.Commun. '
loop_
_publ_author_name
"N.M.Blaton"
"O.M.Peeters"
"C.J.De Ranter"
_chemical_name_systematic
;
Diphenyl (-)-(R)-1-((S)-isoleucyl)pyrrolidine-2-phosphonate hydrochloride
;
_cell_volume   2296.189
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.31
_exptl_special_details
;
Absolute configuration

;
_exptl_crystal_description 'needle'
_exptl_crystal_preparation 'ethyl acetate-methanol 10'
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0325
_refine_ls_wR_factor_gt 0.0325
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
_cell_length_a 6.0144(6)
_cell_length_b 13.8744(8)
_cell_length_c 27.517(2)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
P 1.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 1.0587(1) 0.35891(5) 1.02606(3)
P1 P 0.6899(1) 0.57971(5) 0.79574(2)
C1 C 0.5996(4) 0.4295(2) 0.89892(9)
O1 O 0.8011(3) 0.4198(1) 0.90483(6)
C2 C 0.4460(4) 0.4273(2) 0.94334(8)
N1 N 0.5502(4) 0.3626(2) 0.97995(8)
C3 C 0.4155(5) 0.5277(2) 0.96644(9)
C4 C 0.2586(4) 0.5900(2) 0.9363(1)
C5 C 0.1953(6) 0.6833(2) 0.9621(1)
C6 C 0.6368(5) 0.5771(2) 0.9770(1)
N2 N 0.5076(3) 0.4473(1) 0.85530(7)
C7 C 0.6494(4) 0.4545(2) 0.81202(9)
C8 C 0.5180(5) 0.4003(2) 0.7726(1)
C9 C 0.2847(6) 0.3936(3) 0.7906(1)
C10 C 0.2744(5) 0.4368(2) 0.8402(1)
O2 O 0.8781(3) 0.5697(2) 0.75624(7)
O3 O 0.8143(4) 0.6213(1) 0.84183(7)
O4 O 0.4941(3) 0.6338(2) 0.78120(7)
C11 C 0.8922(5) 0.6159(2) 0.71071(9)
C12 C 0.7212(5) 0.6123(2) 0.6780(1)
C13 C 0.7553(6) 0.6540(3) 0.6328(1)
C14 C 0.9528(7) 0.6988(3) 0.6215(1)
C15 C 1.1200(6) 0.7008(2) 0.6545(1)
C16 C 1.0915(5) 0.6590(2) 0.7003(1)
C17 C 0.8433(5) 0.7214(2) 0.8482(1)
C18 C 1.0413(6) 0.7622(2) 0.8343(1)
C19 C 1.0726(7) 0.8594(3) 0.8435(1)
C20 C 0.9118(8) 0.9124(3) 0.8662(2)
C21 C 0.7174(7) 0.8705(3) 0.8804(1)
C22 C 0.6815(6) 0.7730(2) 0.8708(1)
H1 H 0.3006(4) 0.4014(2) 0.93391(8)
H2 H 0.476(2) 0.367(1) 1.0078(2)
H3 H 0.691(1) 0.3803(9) 0.9847(5)
H4 H 0.546(3) 0.3021(2) 0.9692(3)
H5 H 0.3427(5) 0.5175(2) 0.99788(9)
H6 H 0.3294(4) 0.6055(2) 0.9056(1)
H7 H 0.1247(4) 0.5536(2) 0.9293(1)
H8 H 0.087(3) 0.7172(8) 0.9431(4)
H9 H 0.3251(9) 0.7228(7) 0.9659(7)
H10 H 0.134(3) 0.6685(2) 0.9934(4)
H11 H 0.733(1) 0.5332(5) 0.9940(7)
H12 H 0.6115(6) 0.6331(9) 0.9968(6)
H13 H 0.705(2) 0.596(1) 0.9470(1)
H14 H 0.7928(4) 0.4230(2) 0.81782(9)
H15 H 0.5233(5) 0.4352(2) 0.7421(1)
H16 H 0.5797(5) 0.3365(2) 0.7676(1)
H17 H 0.2384(6) 0.3266(3) 0.7918(1)
H18 H 0.1857(6) 0.4279(3) 0.7688(1)
H19 H 0.2008(5) 0.4990(2) 0.8393(1)
H20 H 0.1945(5) 0.3949(2) 0.8623(1)
H21 H 0.5868(5) 0.5830(2) 0.6858(1)
H22 H 0.6427(6) 0.6515(3) 0.6096(1)
H23 H 0.9716(7) 0.7277(3) 0.5913(1)
H24 H 1.2544(6) 0.7301(2) 0.6467(1)
H25 H 1.2052(5) 0.6605(2) 0.7232(1)
H26 H 1.1510(6) 0.7257(2) 0.8192(1)
H27 H 1.2047(7) 0.8889(3) 0.8342(1)
H28 H 0.9351(8) 0.9777(3) 0.8719(2)
H29 H 0.6096(7) 0.9066(3) 0.8964(1)
H30 H 0.5486(6) 0.7437(2) 0.8797(1)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
P1 C7 1.811 1_555 1_555
C1 O1 1.230 1_555 1_555
C2 C1 1.532 1_555 1_555
N1 C2 1.488 1_555 1_555
C3 C2 1.542 1_555 1_555
C4 C3 1.525 1_555 1_555
C5 C4 1.525 1_555 1_555
C6 C3 1.525 1_555 1_555
N2 C1 1.345 1_555 1_555
C7 N2 1.468 1_555 1_555
C8 C7 1.538 1_555 1_555
C9 C8 1.491 1_555 1_555
C10 N2 1.470 1_555 1_555
O2 P1 1.575 1_555 1_555
O3 P1 1.582 1_555 1_555
O4 P1 1.453 1_555 1_555
C11 O2 1.410 1_555 1_555
C12 C11 1.368 1_555 1_555
C13 C12 1.387 1_555 1_555
C14 C13 1.376 1_555 1_555
C15 C14 1.355 1_555 1_555
C16 C11 1.370 1_555 1_555
C17 O3 1.411 1_555 1_555
C18 C17 1.373 1_555 1_555
C19 C18 1.385 1_555 1_555
C20 C19 1.366 1_555 1_555
C21 C20 1.363 1_555 1_555
C22 C17 1.359 1_555 1_555
H1 C2 0.980 1_555 1_555
H2 N1 0.889 1_555 1_555
H3 N1 0.891 1_555 1_555
H4 N1 0.890 1_555 1_555
H5 C3 0.980 1_555 1_555
H6 C4 0.970 1_555 1_555
H7 C4 0.970 1_555 1_555
H8 C5 0.959 1_555 1_555
H9 C5 0.960 1_555 1_555
H10 C5 0.959 1_555 1_555
H11 C6 0.962 1_555 1_555
H12 C6 0.961 1_555 1_555
H13 C6 0.958 1_555 1_555
H14 C7 0.980 1_555 1_555
H15 C8 0.969 1_555 1_555
H16 C8 0.970 1_555 1_555
H17 C9 0.971 1_555 1_555
H18 C9 0.970 1_555 1_555
H19 C10 0.970 1_555 1_555
H20 C10 0.969 1_555 1_555
H21 C12 0.930 1_555 1_555
H22 C13 0.931 1_555 1_555
H23 C14 0.930 1_555 1_555
H24 C15 0.930 1_555 1_555
H25 C16 0.930 1_555 1_555
H26 C18 0.930 1_555 1_555
H27 C19 0.930 1_555 1_555
H28 C20 0.930 1_555 1_555
H29 C21 0.930 1_555 1_555
H30 C22 0.930 1_555 1_555
C9 C10 1.492 1_555 1_555
C15 C16 1.398 1_555 1_555
C21 C22 1.395 1_555 1_555
#END

data_CSD_CIF_SACTEY
_audit_creation_date 2015-12-31
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD SACTEY
_database_code_depnum_ccdc_archive 'CCDC 1444900'
_chemical_formula_sum 'C43 H45 Cl2 N3 P2 Pt1 S1'
_chemical_formula_moiety
;
C43 H45 Cl1 N3 P2 Pt1 S1 1+,Cl1 1-
;
_journal_coden_Cambridge 4
_journal_volume 135
_journal_year 2013
_journal_page_first 16988
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"Jung Su Park"
"A.M.Lifschitz"
"R.M.Young"
"J.Mendez-Arroyo"
"M.R.Wasielewski"
"C.L.Stern"
"C.A.Mirkin"
_chemical_name_systematic
;
Chloro-(N-(2-(diphenylphosphino)ethyl)-N-ethyl-4-(phenyldiazenyl)aniline)-((2-
(methylsulfanyl)ethyl)(diphenyl)phosphine)-platinum chloride
;
_cell_volume   4067.529
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 1.574
_exptl_crystal_description 'columnar'
_diffrn_ambient_temperature 100.0
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.028
_refine_ls_wR_factor_gt 0.028
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 9.7320(3)
_cell_length_b 16.7722(6)
_cell_length_c 24.9485(9)
_cell_angle_alpha 90
_cell_angle_beta 92.765(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
P 1.05
Pt 1.36
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pt1 Pt 0.707698(13) 0.773887(8) 0.917765(5)
Cl1 Cl 0.51489(8) 0.70090(5) 0.88665(4)
S1 S 0.59105(8) 0.88644(5) 0.88240(3)
P1 P 0.79180(8) 0.65863(5) 0.95486(3)
P2 P 0.87666(8) 0.85891(5) 0.94210(3)
N1 N 0.7315(3) 0.51168(18) 0.82148(12)
N2 N 1.0646(6) 0.2508(3) 0.76571(17)
N3 N 1.1677(4) 0.2538(3) 0.79207(15)
C1 C 0.7538(3) 0.5703(2) 0.91274(13)
H1 H 0.80720 0.52470 0.92790
H2 H 0.65500 0.55720 0.91490
C2 C 0.7856(4) 0.5790(2) 0.85365(14)
H3 H 0.74460 0.62920 0.83940
H4 H 0.88650 0.58230 0.85050
C3 C 0.6091(4) 0.5286(3) 0.78873(15)
H5 H 0.54790 0.56290 0.80940
H6 H 0.55990 0.47800 0.78090
C4 C 0.6365(5) 0.5697(3) 0.73600(16)
H7 H 0.54910 0.57940 0.71590
H8 H 0.69490 0.53550 0.71480
H9 H 0.68330 0.62060 0.74330
C5 C 0.8140(4) 0.4471(2) 0.81177(15)
C6 C 0.9370(5) 0.4333(3) 0.84262(17)
H10 H 0.96160 0.46660 0.87230
C7 C 1.0214(6) 0.3710(3) 0.8294(2)
H11 H 1.10560 0.36210 0.84930
C8 C 0.9814(7) 0.3195(3) 0.7853(2)
C9 C 0.8591(6) 0.3311(3) 0.75797(19)
H12 H 0.83070 0.29540 0.73000
C10 C 0.7782(6) 0.3924(2) 0.77016(17)
H13 H 0.69360 0.39950 0.75010
C11 C 1.2510(4) 0.1791(3) 0.77077(19)
C12 C 1.3535(5) 0.1583(3) 0.80761(19)
H14 H 1.36450 0.18700 0.84040
C13 C 1.4407(4) 0.0958(3) 0.79749(16)
H15 H 1.51200 0.08200 0.82320
C14 C 1.4250(5) 0.0537(3) 0.75064(17)
H16 H 1.48410 0.01010 0.74400
C15 C 1.3223(5) 0.0750(3) 0.71291(18)
H17 H 1.31160 0.04670 0.68000
C16 C 1.2351(5) 0.1381(3) 0.7237(2)
H18 H 1.16400 0.15270 0.69810
C17 C 0.7057(3) 0.6362(2) 1.01610(13)
C18 C 0.7072(4) 0.5588(2) 1.03729(15)
H19 H 0.76010 0.51840 1.02140
C19 C 0.6320(4) 0.5413(2) 1.08131(16)
H20 H 0.63190 0.48850 1.09520
C20 C 0.5562(4) 0.6005(2) 1.10553(15)
H21 H 0.50440 0.58830 1.13580
C21 C 0.5567(4) 0.6772(2) 1.08530(15)
H22 H 0.50620 0.71790 1.10200
C22 C 0.6304(4) 0.6948(2) 1.04071(14)
H23 H 0.62940 0.74760 1.02680
C23 C 0.9754(3) 0.65250(19) 0.97000(14)
C24 C 1.0316(4) 0.6419(2) 1.02171(14)
H24 H 0.97340 0.63670 1.05100
C25 C 1.1743(4) 0.6390(2) 1.03031(15)
H25 H 1.21310 0.63190 1.06570
C26 C 1.2594(4) 0.6463(2) 0.98802(16)
H26 H 1.35640 0.64370 0.99430
C27 C 1.2042(4) 0.6574(2) 0.93667(16)
H27 H 1.26300 0.66260 0.90760
C28 C 1.0635(4) 0.6609(2) 0.92757(15)
H28 H 1.02590 0.66910 0.89220
C29 C 0.6956(4) 0.9721(2) 0.90395(14)
H29 H 0.75310 0.98870 0.87430
H30 H 0.63430 1.01710 0.91210
C30 C 0.7881(3) 0.95344(19) 0.95326(14)
H31 H 0.73240 0.94930 0.98530
H32 H 0.85630 0.99670 0.95940
C31 C 0.4496(4) 0.8940(2) 0.92643(16)
H33 H 0.38510 0.85000 0.91910
H34 H 0.40200 0.94490 0.92030
H35 H 0.48490 0.89110 0.96380
C32 C 0.9890(3) 0.8788(2) 0.88748(13)
C33 C 1.0759(4) 0.9458(2) 0.88951(15)
H36 H 1.07680 0.98050 0.91970
C34 C 1.1604(4) 0.9614(3) 0.84738(17)
H37 H 1.21810 1.00710 0.84850
C35 C 1.1605(4) 0.9105(3) 0.80399(17)
H38 H 1.22010 0.92070 0.77570
C36 C 1.0752(4) 0.8451(3) 0.80128(16)
H39 H 1.07570 0.81050 0.77110
C37 C 0.9882(4) 0.8296(2) 0.84254(14)
H40 H 0.92780 0.78510 0.84010
C38 C 0.9862(3) 0.84487(18) 1.00243(13)
C39 C 1.1291(3) 0.83990(19) 1.00087(14)
H41 H 1.17200 0.84140 0.96750
C40 C 1.2083(4) 0.8328(2) 1.04861(15)
H42 H 1.30570 0.82980 1.04790
C41 C 1.1456(4) 0.8300(2) 1.09698(15)
H43 H 1.20010 0.82540 1.12950
C42 C 1.0032(4) 0.8338(2) 1.09855(14)
H44 H 0.96080 0.83100 1.13200
C43 C 0.9225(4) 0.8418(2) 1.05124(14)
H45 H 0.82520 0.84520 1.05220
Cl2 Cl 0.57094(9) 0.89548(5) 1.06230(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt1 Cl1 2.341 1_555 1_555
S1 Pt1 2.352 1_555 1_555
P1 Pt1 2.278 1_555 1_555
P2 Pt1 2.238 1_555 1_555
N1 C2 1.468 1_555 1_555
N2 N3 1.174 1_555 1_555
N3 C11 1.597 1_555 1_555
C1 P1 1.843 1_555 1_555
H1 C1 0.989 1_555 1_555
H2 C1 0.990 1_555 1_555
C2 C1 1.528 1_555 1_555
H3 C2 0.990 1_555 1_555
H4 C2 0.990 1_555 1_555
C3 N1 1.440 1_555 1_555
H5 C3 0.991 1_555 1_555
H6 C3 0.989 1_555 1_555
C4 C3 1.520 1_555 1_555
H7 C4 0.980 1_555 1_555
H8 C4 0.980 1_555 1_555
H9 C4 0.981 1_555 1_555
C5 N1 1.377 1_555 1_555
C6 C5 1.411 1_555 1_555
H10 C6 0.949 1_555 1_555
C7 C6 1.379 1_555 1_555
H11 C7 0.949 1_555 1_555
C8 N2 1.503 1_555 1_555
C9 C8 1.357 1_555 1_555
H12 C9 0.950 1_555 1_555
C10 C5 1.416 1_555 1_555
H13 C10 0.950 1_555 1_555
C11 C12 1.369 1_555 1_555
C12 H14 0.951 1_555 1_555
C13 C12 1.380 1_555 1_555
H15 C13 0.951 1_555 1_555
C14 C13 1.368 1_555 1_555
H16 C14 0.950 1_555 1_555
C15 C14 1.386 1_555 1_555
H17 C15 0.950 1_555 1_555
C16 C11 1.363 1_555 1_555
H18 C16 0.951 1_555 1_555
C17 P1 1.817 1_555 1_555
C18 C17 1.401 1_555 1_555
H19 C18 0.949 1_555 1_555
C19 C18 1.380 1_555 1_555
H20 C19 0.951 1_555 1_555
C20 C19 1.392 1_555 1_555
H21 C20 0.950 1_555 1_555
C21 C20 1.382 1_555 1_555
H22 C21 0.949 1_555 1_555
C22 C17 1.387 1_555 1_555
H23 C22 0.951 1_555 1_555
C23 P1 1.811 1_555 1_555
C24 C23 1.388 1_555 1_555
H24 C24 0.950 1_555 1_555
C25 C24 1.396 1_555 1_555
H25 C25 0.951 1_555 1_555
C26 C25 1.378 1_555 1_555
H26 C26 0.950 1_555 1_555
C27 C26 1.378 1_555 1_555
H27 C27 0.949 1_555 1_555
C28 C23 1.401 1_555 1_555
H28 C28 0.949 1_555 1_555
C29 S1 1.826 1_555 1_555
H29 C29 0.989 1_555 1_555
H30 C29 0.989 1_555 1_555
C30 P2 1.832 1_555 1_555
H31 C30 0.990 1_555 1_555
H32 C30 0.990 1_555 1_555
C31 S1 1.807 1_555 1_555
H33 C31 0.980 1_555 1_555
H34 C31 0.980 1_555 1_555
H35 C31 0.979 1_555 1_555
C32 P2 1.819 1_555 1_555
C33 C32 1.406 1_555 1_555
H36 C33 0.952 1_555 1_555
C34 C33 1.390 1_555 1_555
H37 C34 0.950 1_555 1_555
C35 C34 1.379 1_555 1_555
H38 C35 0.950 1_555 1_555
C36 C35 1.375 1_555 1_555
H39 C36 0.951 1_555 1_555
C37 C32 1.392 1_555 1_555
H40 C37 0.950 1_555 1_555
C38 P2 1.817 1_555 1_555
C39 C38 1.396 1_555 1_555
H41 C39 0.950 1_555 1_555
C40 C39 1.392 1_555 1_555
H42 C40 0.950 1_555 1_555
C41 C40 1.379 1_555 1_555
H43 C41 0.951 1_555 1_555
C42 C41 1.390 1_555 1_555
H44 C42 0.950 1_555 1_555
C43 C38 1.394 1_555 1_555
H45 C43 0.950 1_555 1_555
C7 C8 1.438 1_555 1_555
C9 C10 1.339 1_555 1_555
C15 C16 1.391 1_555 1_555
C21 C22 1.384 1_555 1_555
C27 C28 1.378 1_555 1_555
C29 C30 1.521 1_555 1_555
C36 C37 1.389 1_555 1_555
C42 C43 1.392 1_555 1_555
#END

data_CSD_CIF_SACTUO
_audit_creation_date 2015-12-31
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD SACTUO
_database_code_depnum_ccdc_archive 'CCDC 1444903'
_chemical_formula_sum 'C44 H44 Cl2 N4 P2 Pt1 S1'
_chemical_formula_moiety
;
C44 H44 Cl1 N4 P2 Pt1 S1 1+,Cl1 1-
;
_journal_coden_Cambridge 4
_journal_volume 135
_journal_year 2013
_journal_page_first 16988
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"Jung Su Park"
"A.M.Lifschitz"
"R.M.Young"
"J.Mendez-Arroyo"
"M.R.Wasielewski"
"C.L.Stern"
"C.A.Mirkin"
_chemical_name_systematic
;
Chloro-(4-((4-((2-(diphenylphosphino)ethyl)(ethyl)amino)phenyl)diazenyl)benzon
itrile)-((2-(methylsulfanyl)ethyl)(diphenyl)phosphine)-platinum chloride
;
_cell_volume   2054.901
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 1.598
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 100.0
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0273
_refine_ls_wR_factor_gt 0.0273
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.8256(6)
_cell_length_b 14.2842(8)
_cell_length_c 16.8946(9)
_cell_angle_alpha 114.629(2)
_cell_angle_beta 91.198(2)
_cell_angle_gamma 105.369(3)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
P 1.05
Pt 1.36
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pt1 Pt 0.719521(11) 0.829651(8) 0.666388(6)
Cl1 Cl 0.86439(8) 0.75361(6) 0.71817(5)
S1 S 0.81399(8) 0.76564(6) 0.53432(4)
P1 P 0.59020(7) 0.89030(6) 0.59884(4)
P2 P 0.66063(7) 0.90054(6) 0.80400(4)
N1 N 0.5252(3) 0.6241(2) 0.84123(16)
N2 N 0.1442(3) 0.5801(2) 1.07674(16)
N3 N 0.1308(3) 0.5034(2) 1.09684(17)
N4 N -0.3252(3) 0.4856(3) 1.38863(19)
C1 C 0.7347(3) 0.8110(2) 0.46431(17)
H1 H 0.80250 0.82420 0.42480
H2 H 0.64720 0.75370 0.42720
C2 C 0.6977(3) 0.9135(2) 0.51830(17)
H3 H 0.64330 0.93170 0.47960
H4 H 0.78590 0.97440 0.54860
C3 C 0.9931(3) 0.8577(3) 0.5648(2)
H5 H 0.98980 0.93200 0.59680
H6 H 1.03640 0.85000 0.51160
H7 H 1.05010 0.84100 0.60260
C4 C 0.4287(3) 0.7877(2) 0.53139(16)
C5 C 0.3489(3) 0.8070(2) 0.47345(17)
H8 H 0.37920 0.87440 0.47080
C6 C 0.2271(3) 0.7293(3) 0.42028(18)
H9 H 0.17200 0.74330 0.38190
C7 C 0.1861(4) 0.6316(3) 0.4233(2)
H10 H 0.10170 0.57790 0.38690
C8 C 0.2648(4) 0.6096(3) 0.4781(2)
H11 H 0.23580 0.54080 0.47830
C9 C 0.3867(3) 0.6882(2) 0.53304(18)
H12 H 0.44080 0.67380 0.57150
C10 C 0.5425(3) 1.0122(2) 0.65834(16)
C11 C 0.4011(3) 1.0129(2) 0.66176(16)
H13 H 0.32590 0.94720 0.63220
C12 C 0.3693(3) 1.1084(2) 0.70782(18)
H14 H 0.27270 1.10850 0.70930
C13 C 0.4782(4) 1.2031(3) 0.75142(19)
H15 H 0.45660 1.26860 0.78390
C14 C 0.6196(3) 1.2040(2) 0.74851(18)
H16 H 0.69410 1.27000 0.77870
C15 C 0.6524(3) 1.1093(2) 0.70196(17)
H17 H 0.74920 1.11020 0.69960
C16 C 0.4975(3) 0.9384(2) 0.81713(16)
C17 C 0.3701(3) 0.8601(2) 0.76778(18)
H18 H 0.37160 0.79110 0.72570
C18 C 0.2419(3) 0.8829(3) 0.7799(2)
H19 H 0.15530 0.82880 0.74720
C19 C 0.2391(3) 0.9838(3) 0.8393(2)
H20 H 0.15050 0.99890 0.84780
C20 C 0.3647(3) 1.0628(3) 0.88616(19)
H21 H 0.36280 1.13300 0.92550
C21 C 0.4941(3) 1.0402(2) 0.87620(17)
H22 H 0.58020 1.09430 0.90980
C22 C 0.8064(3) 1.0180(2) 0.87474(16)
C23 C 0.8997(3) 1.0743(2) 0.83755(17)
H23 H 0.88490 1.05190 0.77580
C24 C 1.0143(3) 1.1628(2) 0.89000(18)
H24 H 1.07590 1.20210 0.86440
C25 C 1.0388(3) 1.1941(2) 0.97933(18)
H25 H 1.11840 1.25390 1.01500
C26 C 0.9474(3) 1.1382(2) 1.01683(18)
H26 H 0.96480 1.15960 1.07830
C27 C 0.8311(3) 1.0515(2) 0.96553(17)
H27 H 0.76770 1.01450 0.99200
C28 C 0.6373(3) 0.8105(2) 0.85784(16)
H28 H 0.73050 0.80020 0.86870
H29 H 0.60680 0.84550 0.91570
C29 C 0.5280(3) 0.6998(2) 0.80422(18)
H30 H 0.43200 0.70900 0.80090
H31 H 0.55050 0.66920 0.74350
C30 C 0.6188(4) 0.5580(3) 0.8089(2)
H32 H 0.64830 0.53950 0.85560
H33 H 0.70580 0.60070 0.79680
C31 C 0.5521(5) 0.4548(3) 0.7264(3)
H34 H 0.53330 0.47230 0.67770
H35 H 0.46220 0.41440 0.73640
H36 H 0.61760 0.41090 0.71140
C32 C 0.4323(3) 0.6116(2) 0.89813(18)
C33 C 0.3552(3) 0.6841(2) 0.93767(18)
H37 H 0.36670 0.74430 0.92500
C34 C 0.2628(3) 0.6697(3) 0.9948(2)
H38 H 0.21190 0.72050 1.02040
C35 C 0.2418(3) 0.5839(3) 1.01597(19)
C36 C 0.3153(4) 0.5110(3) 0.97656(19)
H39 H 0.30080 0.45030 0.98900
C37 C 0.4098(4) 0.5232(3) 0.9193(2)
H40 H 0.45990 0.47180 0.89400
C38 C 0.0338(3) 0.5066(3) 1.15960(19)
C39 C -0.0265(3) 0.5896(3) 1.19885(19)
H41 H -0.00490 0.64920 1.18470
C40 C -0.1183(3) 0.5844(3) 1.2587(2)
H42 H -0.16010 0.64060 1.28630
C41 C -0.1492(3) 0.4960(2) 1.27825(19)
C42 C -0.0866(4) 0.4157(3) 1.2415(2)
H43 H -0.10650 0.35700 1.25680
C43 C 0.0052(4) 0.4209(3) 1.1824(2)
H44 H 0.04950 0.36580 1.15680
C44 C -0.2459(4) 0.4895(3) 1.3399(2)
Cl2 Cl 0.01143(7) 0.13766(6) 0.66483(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt1 Cl1 2.352 1_555 1_555
S1 Pt1 2.348 1_555 1_555
P1 Pt1 2.239 1_555 1_555
P2 Pt1 2.274 1_555 1_555
N1 C29 1.452 1_555 1_555
N2 N3 1.252 1_555 1_555
N3 C38 1.435 1_555 1_555
N4 C44 1.153 1_555 1_555
C1 S1 1.815 1_555 1_555
H1 C1 0.991 1_555 1_555
H2 C1 0.989 1_555 1_555
C2 P1 1.824 1_555 1_555
H3 C2 0.991 1_555 1_555
H4 C2 0.990 1_555 1_555
C3 S1 1.806 1_555 1_555
H5 C3 0.980 1_555 1_555
H6 C3 0.979 1_555 1_555
H7 C3 0.980 1_555 1_555
C4 P1 1.807 1_555 1_555
C5 C4 1.399 1_555 1_555
H8 C5 0.950 1_555 1_555
C6 C5 1.375 1_555 1_555
H9 C6 0.951 1_555 1_555
C7 C6 1.369 1_555 1_555
H10 C7 0.950 1_555 1_555
C8 C7 1.377 1_555 1_555
H11 C8 0.949 1_555 1_555
C9 C4 1.383 1_555 1_555
H12 C9 0.950 1_555 1_555
C10 P1 1.804 1_555 1_555
C11 C10 1.394 1_555 1_555
H13 C11 0.950 1_555 1_555
C12 C11 1.384 1_555 1_555
H14 C12 0.950 1_555 1_555
C13 C12 1.374 1_555 1_555
H15 C13 0.951 1_555 1_555
C14 C13 1.388 1_555 1_555
H16 C14 0.950 1_555 1_555
C15 C10 1.398 1_555 1_555
H17 C15 0.950 1_555 1_555
C16 P2 1.812 1_555 1_555
C17 C16 1.396 1_555 1_555
H18 C17 0.949 1_555 1_555
C18 C17 1.381 1_555 1_555
H19 C18 0.950 1_555 1_555
C19 C18 1.379 1_555 1_555
H20 C19 0.951 1_555 1_555
C20 C19 1.378 1_555 1_555
H21 C20 0.950 1_555 1_555
C21 C16 1.389 1_555 1_555
H22 C21 0.950 1_555 1_555
C22 P2 1.811 1_555 1_555
C23 C22 1.392 1_555 1_555
H23 C23 0.950 1_555 1_555
C24 C23 1.386 1_555 1_555
H24 C24 0.950 1_555 1_555
C25 C24 1.379 1_555 1_555
H25 C25 0.950 1_555 1_555
C26 C25 1.382 1_555 1_555
H26 C26 0.949 1_555 1_555
C27 C22 1.397 1_555 1_555
H27 C27 0.949 1_555 1_555
C28 P2 1.833 1_555 1_555
H28 C28 0.990 1_555 1_555
H29 C28 0.990 1_555 1_555
C29 C28 1.530 1_555 1_555
H30 C29 0.990 1_555 1_555
H31 C29 0.990 1_555 1_555
C30 N1 1.445 1_555 1_555
H32 C30 0.991 1_555 1_555
H33 C30 0.990 1_555 1_555
C31 C30 1.511 1_555 1_555
H34 C31 0.981 1_555 1_555
H35 C31 0.979 1_555 1_555
H36 C31 0.980 1_555 1_555
C32 N1 1.372 1_555 1_555
C33 C32 1.398 1_555 1_555
H37 C33 0.949 1_555 1_555
C34 C33 1.379 1_555 1_555
H38 C34 0.951 1_555 1_555
C35 N2 1.427 1_555 1_555
C36 C35 1.375 1_555 1_555
H39 C36 0.951 1_555 1_555
C37 C32 1.415 1_555 1_555
H40 C37 0.950 1_555 1_555
C38 C39 1.389 1_555 1_555
C39 H41 0.950 1_555 1_555
C40 C39 1.381 1_555 1_555
H42 C40 0.949 1_555 1_555
C41 C40 1.394 1_555 1_555
C42 C41 1.370 1_555 1_555
H43 C42 0.951 1_555 1_555
C43 C38 1.393 1_555 1_555
H44 C43 0.950 1_555 1_555
C44 C41 1.439 1_555 1_555
C1 C2 1.514 1_555 1_555
C8 C9 1.389 1_555 1_555
C14 C15 1.381 1_555 1_555
C20 C21 1.389 1_555 1_555
C26 C27 1.380 1_555 1_555
C34 C35 1.381 1_555 1_555
C36 C37 1.386 1_555 1_555
C42 C43 1.371 1_555 1_555
#END

data_CSD_CIF_SAJNEX
_audit_creation_date 2005-03-24
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD SAJNEX
_database_code_depnum_ccdc_archive 'CCDC 246731'
_chemical_formula_sum 'C30 H25 Cl1 N1 P1 S1'
_chemical_formula_moiety
;
C30 H25 N1 P1 S1 1+,Cl1 1-
;
_journal_coden_Cambridge 29
_journal_volume 630
_journal_year 2004
_journal_page_first 2405
_journal_name_full 'Z.Anorg.Allg.Chem. '
loop_
_publ_author_name
"B.Neumuller"
"K.Dehnicke"
_chemical_name_systematic
;
(Diphenylsulfido)triphenylphosphiniminium chloride
;
_cell_volume   1273.100
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.299
_exptl_crystal_description 'blocks'
_diffrn_ambient_temperature 193
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.026
_refine_ls_wR_factor_gt 0.026
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a 8.688(1)
_cell_length_b 14.666(2)
_cell_length_c 10.081(1)
_cell_angle_alpha 90
_cell_angle_beta 97.64(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
P 1.05
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.27300(6) 0.17137(3) 0.33505(6)
S1 S 0.43047(5) 0.39839(3) 0.40764(4)
N1 N 0.51859(17) 0.48607(10) 0.35408(15)
P1 P 0.55810(5) 0.47777(3) 0.20233(4)
C1 C 0.6748(2) 0.38028(11) 0.17476(17)
C2 C 0.8350(2) 0.39029(13) 0.17803(19)
H1 H 0.885(2) 0.4528(14) 0.190(2)
C3 C 0.9291(2) 0.31414(14) 0.1734(2)
H2 H 1.036(3) 0.3151(18) 0.180(3)
C4 C 0.8649(3) 0.22821(14) 0.1672(2)
H3 H 0.931(3) 0.175(2) 0.160(3)
C5 C 0.7049(3) 0.21748(14) 0.1623(3)
H4 H 0.659(3) 0.1565(18) 0.162(3)
C6 C 0.6100(2) 0.29293(13) 0.1672(2)
H5 H 0.500(3) 0.2856(18) 0.173(3)
C7 C 0.66713(19) 0.57828(11) 0.17562(18)
C8 C 0.7464(2) 0.62410(13) 0.2851(2)
H6 H 0.729(2) 0.6069(15) 0.377(3)
C9 C 0.8422(3) 0.69698(14) 0.2624(3)
H7 H 0.893(4) 0.729(2) 0.342(3)
C10 C 0.8565(2) 0.72427(14) 0.1332(3)
H8 H 0.927(3) 0.773(2) 0.115(3)
C11 C 0.7756(2) 0.67975(13) 0.0244(2)
H9 H 0.791(3) 0.6983(16) -0.070(3)
C12 C 0.6805(2) 0.60643(12) 0.0453(2)
H10 H 0.633(3) 0.5748(17) -0.033(3)
C13 C 0.38717(18) 0.47470(11) 0.07987(17)
C14 C 0.3891(2) 0.43993(13) -0.0472(2)
H11 H 0.478(3) 0.4073(19) -0.069(3)
C15 C 0.2592(3) 0.44588(15) -0.1430(2)
H12 H 0.266(4) 0.421(2) -0.239(4)
C16 C 0.1256(2) 0.48597(16) -0.1103(2)
H13 H 0.041(4) 0.491(2) -0.179(3)
C17 C 0.1208(2) 0.51966(15) 0.0164(2)
H14 H 0.030(3) 0.5522(17) 0.041(2)
C18 C 0.2511(2) 0.51469(13) 0.1129(2)
H15 H 0.248(2) 0.5352(13) 0.205(2)
C19 C 0.5438(2) 0.36953(12) 0.56276(19)
C20 C 0.6241(2) 0.43598(15) 0.6417(2)
H16 H 0.625(3) 0.5024(18) 0.621(3)
C21 C 0.7096(2) 0.40903(18) 0.7616(2)
H17 H 0.766(3) 0.452(2) 0.821(3)
C22 C 0.7128(3) 0.3180(2) 0.8010(2)
H18 H 0.766(3) 0.301(2) 0.884(3)
C23 C 0.6302(3) 0.25417(19) 0.7208(3)
H19 H 0.634(4) 0.197(2) 0.747(4)
C24 C 0.5445(3) 0.27862(14) 0.5996(2)
H20 H 0.479(4) 0.240(2) 0.535(3)
C25 C 0.2633(2) 0.44678(13) 0.46530(18)
C26 C 0.2579(3) 0.53792(15) 0.4988(2)
H21 H 0.349(3) 0.5718(19) 0.497(3)
C27 C 0.1209(3) 0.57087(18) 0.5388(2)
H22 H 0.129(4) 0.629(2) 0.566(3)
C28 C -0.0038(3) 0.5136(2) 0.5457(3)
H23 H -0.098(4) 0.538(2) 0.579(4)
C29 C 0.0048(3) 0.4233(2) 0.5137(3)
H24 H -0.084(3) 0.379(2) 0.527(3)
C30 C 0.1392(2) 0.38834(17) 0.4714(2)
H25 H 0.144(3) 0.3205(18) 0.445(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 N1 1.625 1_555 1_555
N1 P1 1.616 1_555 1_555
P1 C1 1.796 1_555 1_555
C1 C2 1.396 1_555 1_555
C2 H1 1.015 1_555 1_555
C3 C2 1.389 1_555 1_555
H2 C3 0.922 1_555 1_555
C4 C3 1.376 1_555 1_555
H3 C4 0.977 1_555 1_555
C5 C4 1.393 1_555 1_555
H4 C5 0.979 1_555 1_555
C6 C1 1.397 1_555 1_555
H5 C6 0.971 1_555 1_555
C7 P1 1.792 1_555 1_555
C8 C7 1.394 1_555 1_555
H6 C8 0.991 1_555 1_555
C9 C8 1.392 1_555 1_555
H7 C9 0.982 1_555 1_555
C10 C9 1.384 1_555 1_555
H8 C10 0.974 1_555 1_555
C11 C10 1.385 1_555 1_555
H9 C11 1.016 1_555 1_555
C12 C7 1.397 1_555 1_555
H10 C12 0.960 1_555 1_555
C13 P1 1.801 1_555 1_555
C14 C13 1.381 1_555 1_555
H11 C14 0.959 1_555 1_555
C15 C14 1.387 1_555 1_555
H12 C15 1.043 1_555 1_555
C16 C15 1.380 1_555 1_555
H13 C16 0.943 1_555 1_555
C17 C16 1.375 1_555 1_555
H14 C17 0.982 1_555 1_555
C18 C13 1.399 1_555 1_555
H15 C18 0.980 1_555 1_555
C19 S1 1.785 1_555 1_555
C20 C19 1.386 1_555 1_555
H16 C20 0.996 1_555 1_555
C21 C20 1.389 1_555 1_555
H17 C21 0.958 1_555 1_555
C22 C21 1.392 1_555 1_555
H18 C22 0.934 1_555 1_555
C23 C22 1.375 1_555 1_555
H19 C23 0.878 1_555 1_555
C24 C19 1.384 1_555 1_555
H20 C24 0.985 1_555 1_555
C25 S1 1.782 1_555 1_555
C26 C25 1.381 1_555 1_555
H21 C26 0.937 1_555 1_555
C27 C26 1.393 1_555 1_555
H22 C27 0.895 1_555 1_555
C28 C27 1.380 1_555 1_555
H23 C28 0.992 1_555 1_555
C29 C28 1.367 1_555 1_555
H24 C29 1.031 1_555 1_555
C30 C25 1.385 1_555 1_555
H25 C30 1.032 1_555 1_555
C5 C6 1.385 1_555 1_555
C11 C12 1.389 1_555 1_555
C17 C18 1.393 1_555 1_555
C23 C24 1.391 1_555 1_555
C29 C30 1.393 1_555 1_555
#END

data_CSD_CIF_SAJNIB
_audit_creation_date 2005-03-24
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD SAJNIB
_database_code_depnum_ccdc_archive 'CCDC 246732'
_chemical_formula_sum 'C30 H25 Cl1 N1 P1 Se1'
_chemical_formula_moiety
;
C30 H25 N1 P1 Se1 1+,Cl1 1-
;
_journal_coden_Cambridge 29
_journal_volume 630
_journal_year 2004
_journal_page_first 2405
_journal_name_full 'Z.Anorg.Allg.Chem. '
loop_
_publ_author_name
"B.Neumuller"
"K.Dehnicke"
_chemical_name_systematic
;
(Diphenylselenido)triphenylphosphiniminium chloride
;
_cell_volume   1287.841
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.405
_exptl_crystal_description 'blocks'
_diffrn_ambient_temperature 193
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0221
_refine_ls_wR_factor_gt 0.0221
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a 8.922(1)
_cell_length_b 14.431(1)
_cell_length_c 10.114(1)
_cell_angle_alpha 90
_cell_angle_beta 98.52(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
P 1.05
Se 1.22
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.72852(8) 0.81143(5) 0.63922(7)
Se1 Se 0.57060(2) 0.605030(13) 0.608061(17)
N1 N 0.4770(2) 0.50477(14) 0.66162(17)
P1 P 0.43863(6) 0.51354(4) 0.81122(5)
C1 C 0.3229(2) 0.6122(2) 0.83776(17)
C2 C 0.1650(2) 0.6027(2) 0.81975(18)
H1 H 0.121(3) 0.544(2) 0.803(3)
C3 C 0.0733(3) 0.68034(19) 0.8211(2)
H2 H -0.034(4) 0.669(2) 0.805(3)
C4 C 0.1371(3) 0.7670(2) 0.8400(3)
H3 H 0.074(3) 0.820(2) 0.845(3)
C5 C 0.2939(4) 0.7770(2) 0.8588(3)
H4 H 0.339(3) 0.832(2) 0.873(3)
C6 C 0.3858(3) 0.70019(19) 0.8572(3)
H5 H 0.505(4) 0.704(2) 0.877(3)
C7 C 0.3320(2) 0.41231(18) 0.8405(2)
C8 C 0.2551(3) 0.36333(18) 0.7329(2)
H6 H 0.267(3) 0.3770(17) 0.643(3)
C9 C 0.1587(3) 0.2916(2) 0.7567(3)
H7 H 0.110(4) 0.259(2) 0.679(3)
C10 C 0.1420(3) 0.2682(2) 0.8868(3)
H8 H 0.071(4) 0.222(3) 0.909(4)
C11 C 0.2211(3) 0.31479(19) 0.9935(3)
H9 H 0.209(4) 0.297(3) 1.083(4)
C12 C 0.3165(3) 0.38678(16) 0.9709(2)
H10 H 0.364(3) 0.4197(17) 1.041(2)
C13 C 0.6054(2) 0.51942(16) 0.9357(2)
C14 C 0.6005(3) 0.55145(18) 1.0645(2)
H11 H 0.508(3) 0.5770(17) 1.089(2)
C15 C 0.7303(3) 0.5489(2) 1.1594(3)
H12 H 0.722(3) 0.5704(18) 1.245(3)
C16 C 0.8644(3) 0.5162(2) 1.1253(3)
H13 H 0.951(3) 0.514(2) 1.193(3)
C17 C 0.8710(3) 0.4853(2) 0.9976(3)
H14 H 0.966(3) 0.462(2) 0.973(3)
C18 C 0.7420(3) 0.48615(17) 0.9021(2)
H15 H 0.745(3) 0.4697(18) 0.814(3)
C19 C 0.4459(2) 0.62615(15) 0.4373(2)
C20 C 0.3645(3) 0.5530(2) 0.3732(2)
H16 H 0.377(3) 0.490(2) 0.411(3)
C21 C 0.2768(3) 0.5711(2) 0.2517(3)
H17 H 0.233(3) 0.518(2) 0.207(3)
C22 C 0.2708(3) 0.6587(3) 0.1971(3)
H18 H 0.213(4) 0.676(3) 0.118(4)
C23 C 0.3549(4) 0.7297(2) 0.2613(3)
H19 H 0.353(4) 0.790(3) 0.229(3)
C24 C 0.4448(3) 0.7146(2) 0.3841(3)
H20 H 0.517(4) 0.762(3) 0.440(4)
C25 C 0.7384(3) 0.54305(18) 0.5444(2)
C26 C 0.7294(4) 0.4500(2) 0.5160(3)
H21 H 0.648(4) 0.417(3) 0.527(3)
C27 C 0.8565(5) 0.4084(3) 0.4743(3)
H22 H 0.834(4) 0.351(3) 0.454(3)
C28 C 0.9840(4) 0.4593(3) 0.4627(3)
H23 H 1.069(4) 0.426(3) 0.428(3)
C29 C 0.9881(3) 0.5511(3) 0.4901(3)
H24 H 1.080(5) 0.597(5) 0.475(5)
C30 C 0.8651(2) 0.5951(3) 0.5310(2)
H25 H 0.866(4) 0.655(2) 0.562(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Se1 N1 1.794 1_555 1_555
N1 P1 1.605 1_555 1_555
P1 C1 1.802 1_555 1_555
C1 C2 1.400 1_555 1_555
C2 H1 0.938 1_555 1_555
C3 C2 1.389 1_555 1_555
H2 C3 0.961 1_555 1_555
C4 C3 1.376 1_555 1_555
H3 C4 0.955 1_555 1_555
C5 C4 1.391 1_555 1_555
H4 C5 0.892 1_555 1_555
C6 C1 1.390 1_555 1_555
H5 C6 1.054 1_555 1_555
C7 P1 1.792 1_555 1_555
C8 C7 1.390 1_555 1_555
H6 C8 0.952 1_555 1_555
C9 C8 1.389 1_555 1_555
H7 C9 0.963 1_555 1_555
C10 C9 1.388 1_555 1_555
H8 C10 0.969 1_555 1_555
C11 C10 1.374 1_555 1_555
H9 C11 0.962 1_555 1_555
C12 C7 1.396 1_555 1_555
H10 C12 0.905 1_555 1_555
C13 P1 1.803 1_555 1_555
C14 C13 1.389 1_555 1_555
H11 C14 0.969 1_555 1_555
C15 C14 1.391 1_555 1_555
H12 C15 0.933 1_555 1_555
C16 C15 1.377 1_555 1_555
H13 C16 0.954 1_555 1_555
C17 C16 1.376 1_555 1_555
H14 C17 0.978 1_555 1_555
C18 C13 1.398 1_555 1_555
H15 C18 0.926 1_555 1_555
C19 Se1 1.935 1_555 1_555
C20 C19 1.387 1_555 1_555
H16 C20 0.986 1_555 1_555
C21 C20 1.380 1_555 1_555
H17 C21 0.944 1_555 1_555
C22 C21 1.377 1_555 1_555
H18 C22 0.920 1_555 1_555
C23 C22 1.375 1_555 1_555
H19 C23 0.929 1_555 1_555
C24 C19 1.385 1_555 1_555
H20 C24 1.046 1_555 1_555
C25 Se1 1.934 1_555 1_555
C26 C25 1.373 1_555 1_555
H21 C26 0.889 1_555 1_555
C27 C26 1.402 1_555 1_555
H22 C27 0.870 1_555 1_555
C28 C27 1.374 1_555 1_555
H23 C28 1.004 1_555 1_555
C29 C28 1.353 1_555 1_555
H24 C29 1.082 1_555 1_555
C30 C25 1.381 1_555 1_555
H25 C30 0.919 1_555 1_555
C5 C6 1.380 1_555 1_555
C11 C12 1.383 1_555 1_555
C17 C18 1.389 1_555 1_555
C23 C24 1.392 1_555 1_555
C29 C30 1.383 1_555 1_555
#END

data_CSD_CIF_SEPMAB
_audit_creation_date 1990-11-19
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD SEPMAB
_chemical_formula_sum 'C13 H22 Cl3 N1 Te1'
_chemical_formula_moiety
;
C13 H22 Cl2 N1 Te1 1+,Cl1 1-
;
_journal_coden_Cambridge 186
_journal_year 1990
_journal_page_first 907
_journal_name_full 'J.Chem.Soc.,Dalton Trans. '
loop_
_publ_author_name
"H.B.Singh"
"N.Sudha"
"A.A.West"
"T.A.Hamor"
_chemical_name_systematic
;
Dichloro-(n-butyl)-(2-(dimethylammoniomethyl)phenyl)-tellurium(iv) chloride
;
_chemical_melting_point 416.15
_cell_volume   1722.730
_exptl_crystal_colour 'white'
_exptl_crystal_density_diffrn 1.644
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0288
_refine_ls_wR_factor_gt 0.0288
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 14.278(12)
_cell_length_b 8.349(5)
_cell_length_c 14.480(8)
_cell_angle_alpha 90
_cell_angle_beta 93.59(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
Te 1.47
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Te1 Te 0.42016(2) 0.15017(4) 0.13165(2)
Cl1 Cl 0.4163(1) -0.1414(2) 0.0848(1)
Cl2 Cl 0.3995(1) 0.4363(2) 0.1734(1)
Cl3 Cl 0.6343(1) 0.1511(2) 0.2381(1)
N1 N 0.3222(2) 0.3237(5) -0.1431(2)
C1 C 0.2773(3) 0.1567(5) 0.0788(3)
C2 C 0.2064(3) 0.1469(7) 0.1408(3)
C3 C 0.1134(3) 0.1463(7) 0.1088(4)
C4 C 0.0907(3) 0.1561(7) 0.0150(4)
C5 C 0.1605(3) 0.1659(6) -0.0462(3)
C6 C 0.2547(3) 0.1681(5) -0.0158(3)
C7 C 0.3271(3) 0.1714(6) -0.0875(3)
C8 C 0.3803(4) 0.3103(8) -0.2256(3)
C9 C 0.3506(4) 0.4658(7) -0.0861(4)
C10 C 0.3964(3) 0.0625(7) 0.2681(3)
C11 C 0.3769(4) 0.1819(6) 0.3427(3)
C12 C 0.3655(4) 0.0968(7) 0.4334(3)
C13 C 0.3380(4) 0.2074(9) 0.5097(4)
H1 H 0.26990 0.33900 -0.16420
H2 H 0.22440 0.14170 0.21430
H3 H 0.05870 0.13780 0.15670
H4 H 0.01810 0.15380 -0.01090
H5 H 0.14160 0.17450 -0.11950
H6 H 0.39610 0.16130 -0.05290
H7 H 0.31500 0.07080 -0.13370
H8 H 0.45250 0.28870 -0.20290
H9 H 0.37510 0.42050 -0.26470
H10 H 0.35450 0.21230 -0.26880
H11 H 0.42100 0.44680 -0.05660
H12 H 0.30360 0.48180 -0.03110
H13 H 0.34890 0.57130 -0.12920
H14 H 0.45830 -0.00300 0.29240
H15 H 0.33730 -0.01820 0.26100
H16 H 0.43370 0.26730 0.34990
H17 H 0.31230 0.24360 0.32290
H18 H 0.43230 0.04380 0.45520
H19 H 0.31320 0.00400 0.42370
H20 H 0.33230 0.14110 0.57320
H21 H 0.27100 0.26060 0.48910
H22 H 0.39010 0.30040 0.52060
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Te1 Cl1 2.527 1_555 1_555
Cl2 Te1 2.486 1_555 1_555
N1 C7 1.504 1_555 1_555
C1 Te1 2.134 1_555 1_555
C2 C1 1.397 1_555 1_555
C3 C2 1.379 1_555 1_555
C4 C3 1.379 1_555 1_555
C5 C4 1.377 1_555 1_555
C6 C1 1.391 1_555 1_555
C7 C6 1.511 1_555 1_555
C8 N1 1.501 1_555 1_555
C9 N1 1.487 1_555 1_555
C10 Te1 2.154 1_555 1_555
C11 C10 1.509 1_555 1_555
C12 C11 1.511 1_555 1_555
C13 C12 1.511 1_555 1_555
H1 N1 0.799 1_555 1_555
H2 C2 1.080 1_555 1_555
H3 C3 1.079 1_555 1_555
H4 C4 1.080 1_555 1_555
H5 C5 1.081 1_555 1_555
H6 C7 1.080 1_555 1_555
H7 C7 1.081 1_555 1_555
H8 C8 1.077 1_555 1_555
H9 C8 1.080 1_555 1_555
H10 C8 1.081 1_555 1_555
H11 C9 1.079 1_555 1_555
H12 C9 1.081 1_555 1_555
H13 C9 1.079 1_555 1_555
H14 C10 1.079 1_555 1_555
H15 C10 1.080 1_555 1_555
H16 C11 1.080 1_555 1_555
H17 C11 1.079 1_555 1_555
H18 C12 1.080 1_555 1_555
H19 C12 1.079 1_555 1_555
H20 C13 1.081 1_555 1_555
H21 C13 1.080 1_555 1_555
H22 C13 1.080 1_555 1_555
C5 C6 1.389 1_555 1_555
#END

data_CSD_CIF_SIKMUW
_audit_creation_date 2013-07-30
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD SIKMUW
_database_code_depnum_ccdc_archive 'CCDC 873809'
_chemical_formula_sum 'C22 H20 Cl1 N3 O2'
_chemical_formula_moiety
;
C22 H20 N3 O2 1+,Cl1 1-
;
_journal_coden_Cambridge 493
_journal_volume 61
_journal_year 2013
_journal_page_first 84
_journal_name_full 'Eur.J.Med.Chem. '
loop_
_publ_author_name
"Shuang Lu"
"Wei Zheng"
"Liyun Ji"
"Qun Luo"
"Xiang Hao"
"Xianchan Li"
"Fuyi Wang"
_chemical_name_systematic
;
4-(Biphenyl-3-ylamino)-6,7-dimethoxyquinazolin-1-ium chloride
;
_cell_volume   1890.869
_exptl_crystal_colour 'light yellow'
_exptl_crystal_density_diffrn 1.384
_exptl_crystal_description 'rod'
_diffrn_ambient_temperature 173
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0302
_refine_ls_wR_factor_gt 0.0302
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
_cell_length_a 9.4883(2)
_cell_length_b 12.8078(3)
_cell_length_c 15.5596(3)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.01867(7) 0.17300(6) 0.13589(5)
O1 O 0.7317(2) 0.39540(15) 0.27584(12)
O2 O 0.4771(2) 0.40429(15) 0.32503(11)
N1 N 0.3320(2) 0.17265(18) 0.09906(14)
H1 H 0.23060 0.17490 0.11580
N2 N 0.4954(3) 0.09185(16) 0.00787(13)
N3 N 0.7332(2) 0.12344(17) 0.02116(13)
H2 H 0.80020 0.15430 0.05350
C1 C 0.6423(3) 0.3377(2) 0.22749(17)
C2 C 0.4982(3) 0.3447(2) 0.25423(16)
C3 C 0.3957(3) 0.2911(2) 0.21141(17)
H3 H 0.29990 0.29630 0.22860
C4 C 0.4341(3) 0.2284(2) 0.14196(18)
C5 C 0.3672(3) 0.1088(2) 0.03591(19)
H4 H 0.29300 0.07190 0.00840
C6 C 0.6007(3) 0.1438(2) 0.04741(17)
C7 C 0.5744(3) 0.2175(2) 0.11554(17)
C8 C 0.6787(3) 0.2755(2) 0.15953(16)
H5 H 0.77430 0.27120 0.14180
C9 C 0.8781(3) 0.3902(3) 0.2535(2)
H6 H 0.93160 0.43860 0.28970
H7 H 0.89010 0.40940 0.19300
H8 H 0.91270 0.31890 0.26260
C10 C 0.3431(3) 0.3943(2) 0.36754(19)
H9 H 0.34810 0.42710 0.42440
H10 H 0.31980 0.32020 0.37400
H11 H 0.27010 0.42880 0.33320
C11 C 0.7785(3) 0.0507(2) -0.04257(18)
C12 C 0.6980(3) 0.0214(2) -0.11355(17)
H12 H 0.60560 0.04820 -0.12110
C13 C 0.7547(3) -0.0475(2) -0.17283(17)
H13 H 0.69900 -0.06980 -0.22010
C14 C 0.8912(3) -0.0844(2) -0.16439(17)
H14 H 0.92940 -0.12960 -0.20680
C15 C 0.9719(3) -0.0556(2) -0.09435(16)
C16 C 0.9140(3) 0.0124(2) -0.03305(17)
H15 H 0.96840 0.03240 0.01550
C17 C 1.1190(3) -0.0952(2) -0.08203(17)
C18 C 1.2122(3) -0.0993(2) -0.15075(18)
H16 H 1.18200 -0.07690 -0.20600
C19 C 1.3492(3) -0.1359(2) -0.1400(2)
H17 H 1.41170 -0.13850 -0.18760
C20 C 1.3938(3) -0.1683(3) -0.0601(2)
H18 H 1.48750 -0.19280 -0.05260
C21 C 1.3022(3) -0.1651(2) 0.00945(19)
H19 H 1.33270 -0.18810 0.06450
C22 C 1.1653(3) -0.1282(2) -0.00180(19)
H20 H 1.10300 -0.12560 0.04590
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C1 1.353 1_555 1_555
O2 C2 1.355 1_555 1_555
N1 H1 0.997 1_555 1_555
N2 C5 1.310 1_555 1_555
N3 H2 0.902 1_555 1_555
C1 C2 1.432 1_555 1_555
C2 C3 1.364 1_555 1_555
C3 H3 0.950 1_555 1_555
C4 N1 1.376 1_555 1_555
C5 N1 1.321 1_555 1_555
H4 C5 0.950 1_555 1_555
C6 N2 1.349 1_555 1_555
C7 C4 1.400 1_555 1_555
C8 C1 1.368 1_555 1_555
H5 C8 0.950 1_555 1_555
C9 O1 1.433 1_555 1_555
H6 C9 0.979 1_555 1_555
H7 C9 0.980 1_555 1_555
H8 C9 0.981 1_555 1_555
C10 O2 1.439 1_555 1_555
H9 C10 0.981 1_555 1_555
H10 C10 0.980 1_555 1_555
H11 C10 0.980 1_555 1_555
C11 N3 1.427 1_555 1_555
C12 C11 1.394 1_555 1_555
H12 C12 0.949 1_555 1_555
C13 C12 1.385 1_555 1_555
H13 C13 0.950 1_555 1_555
C14 C13 1.385 1_555 1_555
H14 C14 0.950 1_555 1_555
C15 C14 1.382 1_555 1_555
C16 C11 1.384 1_555 1_555
H15 C16 0.950 1_555 1_555
C17 C15 1.497 1_555 1_555
C18 C17 1.389 1_555 1_555
H16 C18 0.950 1_555 1_555
C19 C18 1.392 1_555 1_555
H17 C19 0.949 1_555 1_555
C20 C19 1.377 1_555 1_555
H18 C20 0.950 1_555 1_555
C21 C20 1.389 1_555 1_555
H19 C21 0.951 1_555 1_555
C22 C17 1.389 1_555 1_555
H20 C22 0.949 1_555 1_555
N3 C6 1.347 1_555 1_555
C3 C4 1.395 1_555 1_555
C6 C7 1.441 1_555 1_555
C7 C8 1.414 1_555 1_555
C15 C16 1.404 1_555 1_555
C21 C22 1.393 1_555 1_555
#END

data_CSD_CIF_SINXAO
_audit_creation_date 1991-08-16
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD SINXAO
_chemical_formula_sum 'C23 H29 Cl1 N2 O3'
_chemical_formula_moiety
;
C23 H29 N2 O3 1+,Cl1 1-
;
_journal_coden_Cambridge 582
_journal_volume 16
_journal_year 1986
_journal_page_first 255
_journal_name_full 'J.Crystallogr.Spectrosc.Res. '
loop_
_publ_author_name
"S.Collin"
"G.Evrard"
"F.Durant"
_chemical_name_systematic
;
endo-2,3-Dimethoxy-N-(8-benzyl-8-azabicyclo(3.2.1)oct-2-yl)benzamide 
hydrochloride
;
_cell_volume   2171.606
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.27
_diffrn_ambient_temperature 133
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.05
_refine_ls_wR_factor_gt 0.05
loop_
_citation_database_id_CSD
_citation_special_details
SINXES "is a stereoisomer of this entry"
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/a'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,z
_cell_length_a 26.295(12)
_cell_length_b 12.503(4)
_cell_length_c 6.667(7)
_cell_angle_alpha 90
_cell_angle_beta 97.80(6)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.2472(1) 0.4280(3) 0.4000(5)
C1 C 0.1895(2) 0.4444(4) 0.3862(6)
C2 C 0.1655(2) 0.3340(4) 0.3977(6)
C3 C 0.1751(2) 0.2661(4) 0.2131(6)
C4 C 0.2312(2) 0.2711(4) 0.1821(6)
C5 C 0.2516(2) 0.3868(4) 0.1875(6)
C6 C 0.1749(2) 0.4999(4) 0.1793(6)
C7 C 0.2180(2) 0.4657(4) 0.0539(6)
C8 C 0.2762(2) 0.5283(4) 0.4604(6)
C9 C 0.3306(2) 0.5263(4) 0.4214(6)
C10 C 0.3671(2) 0.4593(4) 0.5193(6)
C11 C 0.4173(2) 0.4598(4) 0.4773(8)
C12 C 0.4319(2) 0.5318(5) 0.3375(9)
C13 C 0.3963(2) 0.6005(5) 0.2434(8)
C14 C 0.3454(2) 0.5983(4) 0.2795(6)
N2 N 0.1105(1) 0.3427(3) 0.4039(5)
C15 C 0.0906(2) 0.3641(4) 0.5810(6)
O1 O 0.1197(1) 0.3801(3) 0.7394(4)
C16 C 0.0342(2) 0.3629(4) 0.5701(6)
C17 C -0.0013(2) 0.3364(4) 0.4062(6)
C18 C -0.0538(2) 0.3357(4) 0.4108(6)
C19 C -0.0722(2) 0.3605(4) 0.5947(6)
C20 C -0.0368(2) 0.3871(4) 0.7613(6)
C21 C 0.0155(2) 0.3902(4) 0.7524(6)
O2 O 0.0153(1) 0.3114(3) 0.2179(4)
C22 C 0.0090(2) 0.2000(4) 0.1596(6)
O3 O -0.0843(1) 0.3107(3) 0.2371(4)
C23 C -0.1381(2) 0.3136(4) 0.2373(6)
Cl1 Cl 0.28780 0.2716(1) 0.7309(2)
H1 H 0.26140 0.37630 0.51630
H2 H 0.18390 0.49470 0.49640
H3 H 0.18240 0.28950 0.51880
H4 H 0.16100 0.19490 0.23270
H5 H 0.15050 0.29880 0.08120
H6 H 0.23680 0.24130 0.05100
H7 H 0.28590 0.38360 0.14870
H8 H 0.17250 0.58340 0.20210
H9 H 0.13690 0.47660 0.11240
H10 H 0.24020 0.53660 0.02660
H11 H 0.20020 0.42120 -0.07800
H12 H 0.25660 0.59830 0.39070
H13 H 0.27590 0.53120 0.59950
H14 H 0.35690 0.40140 0.61620
H15 H 0.44240 0.39850 0.54950
H16 H 0.47100 0.53400 0.30420
H17 H 0.40580 0.66030 0.14450
H18 H 0.32100 0.65960 0.21830
H19 H 0.08340 0.33960 0.28200
H20 H -0.11270 0.35860 0.60650
H21 H -0.05040 0.40580 0.90220
H22 H 0.04130 0.40930 0.88290
H23 H 0.00300 0.15100 0.27600
H24 H 0.00220 0.18720 0.01800
H25? H -0.00310 0.17910 0.15060
H26 H -0.15740 0.29270 0.09030
H27 H -0.14860 0.25850 0.34930
H28 H -0.14920 0.39400 0.27590
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
N1 C1 1.521 1_555 1_555
C1 C2 1.524 1_555 1_555
C2 C3 1.544 1_555 1_555
C3 C4 1.518 1_555 1_555
C4 C5 1.542 1_555 1_555
C5 N1 1.527 1_555 1_555
C6 C1 1.545 1_555 1_555
C7 C5 1.528 1_555 1_555
C8 N1 1.494 1_555 1_555
C9 C8 1.488 1_555 1_555
C10 C9 1.371 1_555 1_555
C11 C10 1.386 1_555 1_555
C12 C11 1.387 1_555 1_555
C13 C12 1.360 1_555 1_555
C14 C9 1.399 1_555 1_555
N2 C2 1.456 1_555 1_555
C15 N2 1.381 1_555 1_555
O1 C15 1.233 1_555 1_555
C16 C15 1.475 1_555 1_555
C17 C16 1.378 1_555 1_555
C18 C17 1.385 1_555 1_555
C19 C18 1.412 1_555 1_555
C20 C19 1.389 1_555 1_555
C21 C16 1.413 1_555 1_555
O2 C17 1.419 1_555 1_555
C22 O2 1.449 1_555 1_555
O3 C18 1.353 1_555 1_555
C23 O3 1.415 1_555 1_555
H1 N1 1.039 1_555 1_555
H2 C1 0.993 1_555 1_555
H3 C2 1.030 1_555 1_555
H4 C3 0.980 1_555 1_555
H5 C3 1.097 1_555 1_555
H6 C4 0.979 1_555 1_555
H7 C5 0.972 1_555 1_555
H8 C6 1.058 1_555 1_555
H9 C6 1.078 1_555 1_555
H10 C7 1.090 1_555 1_555
H11 C7 1.091 1_555 1_555
H12 C8 1.087 1_555 1_555
H13 C8 0.929 1_555 1_555
H14 C10 1.030 1_555 1_555
H15 C11 1.081 1_555 1_555
H16 C12 1.081 1_555 1_555
H17 C13 1.049 1_555 1_555
H18 C14 1.046 1_555 1_555
H19 N2 1.006 1_555 1_555
H20 C19 1.079 1_555 1_555
H21 C20 1.075 1_555 1_555
H22 C21 1.055 1_555 1_555
H23 C22 1.018 1_555 1_555
H24 C22 0.950 1_555 1_555
H26 C23 1.073 1_555 1_555
H27 C23 1.079 1_555 1_555
H28 C23 1.087 1_555 1_555
C6 C7 1.557 1_555 1_555
C13 C14 1.392 1_555 1_555
C20 C21 1.385 1_555 1_555
#END

data_CSD_CIF_SUWSUY
_audit_creation_date 2001-11-29
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD SUWSUY
_database_code_depnum_ccdc_archive 'CCDC 151306'
_chemical_formula_sum 'C28 H45.26 Cl3 Co1 N8 O3.63'
_chemical_formula_moiety
;
C28 H42 Co1 N8 O2 3+,3(Cl1 1-),1.63(H2 O1)
;
_journal_coden_Cambridge 1290
_journal_year 2001
_journal_page_first 1869
_journal_name_full 'Eur.J.Inorg.Chem. '
loop_
_publ_author_name
"S.Burnet"
"Min-Ho Choi"
"P.S.Donnelly"
"J.M.Harrowfield"
"I.Ivanova"
"Seong-Hoon Jeong"
"Yang Kim"
"M.Mocerino"
"B.W.Skelton"
"A.H.White"
"C.C.Williams"
"Zhi-Ling Zeng"
_chemical_name_systematic
;
(1,8-bis(Benzoylamino)sarcophaginato)-cobalt(iii) trichloride hydrate
;
_cell_volume   3371.570
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 1.426
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 295
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.035
_refine_ls_wR_factor_gt 0.035
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,1/2-y,1/2+z
3 -x,-y,-z
4 -x,-1/2+y,-1/2-z
_cell_length_a 16.242(8)
_cell_length_b 13.810(4)
_cell_length_c 16.714(16)
_cell_angle_alpha 90
_cell_angle_beta 115.93(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
Co 1.33
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Co1 Co 0.68409(2) 0.66585(2) 0.42904(2)
C1 C 0.49005(15) 0.67227(15) 0.27672(13)
C2 C 0.48396(15) 0.69865(15) 0.36316(13)
N1 N 0.57193(12) 0.68407(11) 0.44395(10)
C3 C 0.56652(16) 0.60336(15) 0.50108(14)
C4 C 0.66060(16) 0.59128(15) 0.57504(14)
N2 N 0.72376(12) 0.57736(11) 0.53276(10)
C5 C 0.82215(15) 0.57902(15) 0.59948(13)
C6 C 0.54583(16) 0.74811(16) 0.25536(14)
N3 N 0.64018(12) 0.75998(12) 0.32893(11)
C7 C 0.65575(17) 0.85906(15) 0.36877(15)
C8 C 0.74557(16) 0.85879(15) 0.45009(14)
N4 N 0.74399(12) 0.77653(11) 0.50729(11)
C9 C 0.83412(15) 0.75992(15) 0.58413(14)
C10 C 0.52955(16) 0.57094(16) 0.27831(14)
N5 N 0.62710(12) 0.56042(12) 0.34401(10)
C11 C 0.68919(17) 0.53515(16) 0.30265(14)
C12 C 0.78492(16) 0.53821(16) 0.37558(14)
N6 N 0.79693(12) 0.63558(12) 0.41754(11)
C13 C 0.88711(16) 0.64573(16) 0.49767(14)
C14 C 0.87658(15) 0.66115(15) 0.58341(13)
N7 N 0.39628(12) 0.67540(13) 0.20451(11)
C15 C 0.32862(16) 0.61665(16) 0.20328(14)
O1 O 0.34302(12) 0.55416(11) 0.26043(11)
C16 C 0.23359(16) 0.62965(16) 0.12987(15)
C17 C 0.21201(19) 0.6896(2) 0.05775(19)
C18 C 0.1223(2) 0.6971(3) -0.0073(2)
C19 C 0.05467(19) 0.6449(2) 0.0005(2)
C20 C 0.07562(19) 0.5850(2) 0.0723(2)
C21 C 0.16486(19) 0.57638(19) 0.13670(18)
N8 N 0.96861(13) 0.66607(13) 0.65796(11)
C22 C 1.03157(16) 0.59553(16) 0.68357(14)
O2 O 1.01661(12) 0.51474(12) 0.64820(11)
C23 C 1.12309(16) 0.62118(17) 0.75698(14)
C24 C 1.17705(18) 0.54854(18) 0.81277(16)
C25 C 1.26178(19) 0.5700(2) 0.87985(17)
C26 C 1.29413(19) 0.6636(2) 0.89222(18)
C27 C 1.24199(19) 0.7364(2) 0.8368(2)
C28 C 1.15688(18) 0.71549(19) 0.76913(18)
Cl1 Cl 0.62949(5) 0.36879(4) 0.44103(4)
Cl2 Cl 0.60368(5) 0.84890(4) 0.58182(5)
Cl3 Cl 0.82012(5) 0.78982(5) 0.29190(4)
O3 O 0.98439(14) 0.82392(14) 0.78458(14)
O4 O 0.4943(3) 0.9561(3) 0.4064(3)
H1 H 0.4353(15) 0.6608(15) 0.3689(14)
H2 H 0.4675(13) 0.7665(14) 0.3605(13)
H3 H 0.5800(14) 0.7361(14) 0.4738(13)
H4 H 0.5428(14) 0.5454(14) 0.4641(13)
H5 H 0.5241(13) 0.6198(14) 0.5220(12)
H6 H 0.6808(13) 0.6475(13) 0.6107(13)
H7 H 0.6643(15) 0.5349(16) 0.6131(15)
H8 H 0.7143(14) 0.5203(15) 0.5099(14)
H9 H 0.8265(15) 0.5861(15) 0.6595(14)
H10 H 0.8494(14) 0.5164(15) 0.5959(14)
H11 H 0.5142(15) 0.8117(15) 0.2464(14)
H12 H 0.5518(15) 0.7308(15) 0.2056(14)
H13 H 0.6788(13) 0.7535(13) 0.3068(12)
H14 H 0.6026(15) 0.8739(16) 0.3829(14)
H15 H 0.6520(16) 0.9063(17) 0.3267(15)
H16 H 0.7967(14) 0.8469(14) 0.4365(14)
H17 H 0.7545(14) 0.9212(14) 0.4829(13)
H18 H 0.7085(13) 0.7902(14) 0.5287(12)
H19 H 0.8720(13) 0.8089(14) 0.5842(13)
H20 H 0.8248(14) 0.7668(15) 0.6373(14)
H21 H 0.5230(15) 0.5580(16) 0.2232(15)
H22 H 0.4954(14) 0.5227(15) 0.2933(14)
H23 H 0.6269(13) 0.5112(14) 0.3745(13)
H24 H 0.6819(15) 0.5826(15) 0.2582(14)
H25 H 0.6729(16) 0.4727(17) 0.2771(15)
H26 H 0.7983(17) 0.4915(18) 0.4199(17)
H27 H 0.8330(14) 0.5294(15) 0.3583(14)
H28 H 0.8014(14) 0.6781(15) 0.3819(14)
H29 H 0.9191(14) 0.5872(15) 0.5016(13)
H30 H 0.9180(14) 0.7037(15) 0.4888(13)
H31 H 0.3875(13) 0.7178(14) 0.1674(13)
H32 H 0.2602(18) 0.729(2) 0.0537(17)
H33 H 0.109(2) 0.743(2) -0.057(2)
H34 H -0.0080(19) 0.647(2) -0.0401(18)
H35 H 0.029(2) 0.549(2) 0.0784(18)
H36 H 0.1830(17) 0.5341(18) 0.1849(16)
H37 H 0.9807(14) 0.7110(15) 0.6884(13)
H38 H 1.1519(15) 0.4863(16) 0.8051(14)
H39 H 1.2985(16) 0.5194(17) 0.9142(16)
H40 H 1.3524(17) 0.6789(18) 0.9380(17)
H41 H 1.2631(18) 0.803(2) 0.8448(17)
H42 H 1.1204(16) 0.7694(17) 0.7258(16)
H43 H 0.992(2) 0.884(2) 0.796(2)
H44 H 0.943(4) 0.797(4) 0.803(4)
H45 H 0.52571 0.92694 0.45588
H46 H 0.44519 1.00412 0.41176
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Co1 N1 1.960 1_555 1_555
C1 C2 1.535 1_555 1_555
C2 N1 1.489 1_555 1_555
N1 C3 1.495 1_555 1_555
C3 C4 1.496 1_555 1_555
C4 N2 1.491 1_555 1_555
N2 Co1 1.984 1_555 1_555
C5 N2 1.496 1_555 1_555
C6 C1 1.526 1_555 1_555
N3 Co1 1.989 1_555 1_555
C7 N3 1.494 1_555 1_555
C8 C7 1.497 1_555 1_555
N4 Co1 1.970 1_555 1_555
C9 N4 1.484 1_555 1_555
C10 C1 1.535 1_555 1_555
N5 Co1 1.961 1_555 1_555
C11 N5 1.492 1_555 1_555
C12 C11 1.499 1_555 1_555
N6 Co1 1.969 1_555 1_555
C13 N6 1.498 1_555 1_555
C14 C5 1.532 1_555 1_555
N7 C1 1.473 1_555 1_555
C15 N7 1.359 1_555 1_555
O1 C15 1.231 1_555 1_555
C16 C15 1.505 1_555 1_555
C17 C16 1.375 1_555 1_555
C18 C17 1.389 1_555 1_555
C19 C18 1.367 1_555 1_555
C20 C19 1.372 1_555 1_555
C21 C16 1.383 1_555 1_555
N8 C14 1.471 1_555 1_555
C22 N8 1.340 1_555 1_555
O2 C22 1.236 1_555 1_555
C23 C22 1.498 1_555 1_555
C24 C23 1.389 1_555 1_555
C25 C24 1.375 1_555 1_555
C26 C25 1.376 1_555 1_555
C27 C26 1.378 1_555 1_555
C28 C23 1.393 1_555 1_555
O3 H43 0.848 1_555 1_555
O4 H45 0.859 1_555 1_555
H1 C2 0.987 1_555 1_555
H2 C2 0.970 1_555 1_555
H3 N1 0.852 1_555 1_555
H4 C3 0.981 1_555 1_555
H5 C3 0.927 1_555 1_555
H6 C4 0.946 1_555 1_555
H7 C4 0.990 1_555 1_555
H8 N2 0.860 1_555 1_555
H9 C5 0.979 1_555 1_555
H10 C5 0.985 1_555 1_555
H11 C6 0.995 1_555 1_555
H12 C6 0.910 1_555 1_555
H13 N3 0.861 1_555 1_555
H14 C7 1.011 1_555 1_555
H15 C7 0.941 1_555 1_555
H16 C8 0.966 1_555 1_555
H17 C8 0.998 1_555 1_555
H18 N4 0.822 1_555 1_555
H19 C9 0.914 1_555 1_555
H20 C9 0.969 1_555 1_555
H21 C10 0.898 1_555 1_555
H22 C10 0.967 1_555 1_555
H23 N5 0.850 1_555 1_555
H24 C11 0.958 1_555 1_555
H25 C11 0.947 1_555 1_555
H26 C12 0.933 1_555 1_555
H27 C12 0.951 1_555 1_555
H28 N6 0.862 1_555 1_555
H29 C13 0.948 1_555 1_555
H30 C13 0.990 1_555 1_555
H31 N7 0.819 1_555 1_555
H32 C17 0.980 1_555 1_555
H33 C18 0.991 1_555 1_555
H34 C19 0.945 1_555 1_555
H35 C20 0.948 1_555 1_555
H36 C21 0.932 1_555 1_555
H37 N8 0.771 1_555 1_555
H38 C24 0.936 1_555 1_555
H39 C25 0.935 1_555 1_555
H40 C26 0.945 1_555 1_555
H41 C27 0.970 1_555 1_555
H42 C28 1.027 1_555 1_555
H44 O3 0.931 1_555 1_555
H46 O4 1.071 1_555 1_555
C6 N3 1.496 1_555 1_555
C8 N4 1.492 1_555 1_555
C9 C14 1.531 1_555 1_555
C10 N5 1.489 1_555 1_555
C12 N6 1.489 1_555 1_555
C13 C14 1.531 1_555 1_555
C20 C21 1.382 1_555 1_555
C27 C28 1.381 1_555 1_555
#END

data_CSD_CIF_TAGMAR
_audit_creation_date 2011-03-21
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD TAGMAR
_database_code_depnum_ccdc_archive 'CCDC 759627'
_chemical_formula_sum 'C59 H79 B1 Cl1 N3 O2'
_chemical_formula_moiety
;
C43 H43 B1 N2 O2,Cl1 1-,C16 H36 N1 1+
;
_journal_coden_Cambridge 177
_journal_volume 8
_journal_year 2010
_journal_page_first 4308
_journal_name_full 'Org.Biomol.Chem. '
loop_
_publ_author_name
"H.Maeda"
"M.Takayama"
"K.Kobayashi"
"H.Shinmori"
_chemical_name_systematic
;
tetra-n-butylammonium chloride 
(1,3-bis(3,4-diethyl-5-phenyl-1H-pyrrol-2-yl)-3-oxoprop-2-en-1-olato)(diphenyl
)boron
;
_cell_volume   2597.936
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.161
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 123
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0441
_refine_ls_wR_factor_gt 0.0441
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a 8.475(3)
_cell_length_b 23.006(6)
_cell_length_c 13.458(3)
_cell_angle_alpha 90
_cell_angle_beta 98.08(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
Cl 0.99
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.0557(2) 0.09290(9) 0.09926(13)
C2 C -0.0074(2) 0.13312(8) 0.02608(13)
C3 C -0.0201(2) 0.18698(8) 0.07440(13)
C4 C 0.0297(2) 0.17844(8) 0.17683(13)
C5 C 0.0402(2) 0.21817(8) 0.26003(13)
C6 C 0.0833(2) 0.19982(8) 0.35818(13)
H1 H 0.09620 0.15950 0.37250
C7 C 0.1076(2) 0.24032(8) 0.43591(13)
C8 C 0.1852(2) 0.22635(8) 0.53424(13)
C9 C 0.2308(2) 0.26271(8) 0.61681(14)
C10 C 0.3095(2) 0.22781(9) 0.69427(14)
C11 C 0.3106(2) 0.17068(9) 0.65857(14)
C12 C 0.1062(2) 0.03221(8) 0.09064(14)
C13 C 0.1211(2) -0.00513(9) 0.17355(15)
H2 H 0.09790 0.00890 0.23630
C14 C 0.1694(3) -0.06255(9) 0.16549(17)
H3 H 0.18050 -0.08710 0.22280
C15 C 0.2012(3) -0.08396(9) 0.07444(17)
H4 H 0.23160 -0.12340 0.06840
C16 C 0.1884(3) -0.04749(10) -0.00764(17)
H5 H 0.21080 -0.06190 -0.07030
C17 C 0.1434(3) 0.00977(10) 0.00037(16)
H6 H 0.13760 0.03440 -0.05670
C18 C 0.3649(3) 0.11616(9) 0.70901(14)
C19 C 0.4838(3) 0.1154(1) 0.79293(15)
H7 H 0.53540 0.15060 0.81570
C20 C 0.5264(3) 0.06416(11) 0.84271(16)
H8 H 0.60530 0.06440 0.90030
C21 C 0.4549(3) 0.01244(11) 0.80941(19)
H9 H 0.48530 -0.02280 0.84370
C22 C 0.3396(3) 0.01212(10) 0.72638(18)
H10 H 0.29100 -0.02350 0.70300
C23 C 0.2945(3) 0.06347(10) 0.67711(14)
H11 H 0.21400 0.06280 0.62040
N1 N 0.07492(19) 0.12095(7) 0.18995(11)
H12 H 0.11080 0.10470 0.24800
N2 N 0.2359(2) 0.17081(7) 0.56189(11)
H13 H 0.22190 0.14000 0.52280
O1 O 0.01190(16) 0.27337(5) 0.23868(9)
O2 O 0.06413(17) 0.29431(5) 0.42058(9)
B1 B -0.0306(3) 0.31375(9) 0.32150(15)
C24 C 0.0281(2) 0.37862(8) 0.30315(13)
C25 C 0.0940(3) 0.39633(9) 0.21861(15)
H14 H 0.10380 0.36900 0.16690
C26 C 0.1458(3) 0.45333(10) 0.20851(17)
H15 H 0.19110 0.46420 0.15060
C27 C 0.1318(3) 0.49384(9) 0.28194(17)
H16 H 0.16850 0.53250 0.27530
C28 C 0.0639(3) 0.47789(9) 0.36551(16)
H17 H 0.05190 0.50580 0.41600
C29 C 0.0132(3) 0.42115(9) 0.37547(15)
H18 H -0.03300 0.41080 0.43330
C30 C -0.2191(2) 0.30891(8) 0.32490(14)
C31 C -0.3251(3) 0.33817(10) 0.25275(15)
H19 H -0.28360 0.36030 0.20280
C32 C -0.4885(3) 0.33585(11) 0.25177(18)
H20 H -0.55670 0.35660 0.20190
C33 C -0.5531(3) 0.30374(10) 0.32245(18)
H21 H -0.66530 0.30190 0.32150
C34 C -0.4518(3) 0.27435(10) 0.39471(18)
H22 H -0.49440 0.25200 0.44400
C35 C -0.2888(3) 0.27735(9) 0.39563(16)
H23 H -0.22150 0.25710 0.44650
C36 C -0.0589(3) 0.12186(9) -0.08400(14)
H24 H -0.15870 0.14360 -0.10550
H25 H -0.08310 0.08000 -0.09330
C37 C 0.0631(3) 0.13882(11) -0.15212(14)
H26 H 0.07120 0.18130 -0.15470
H27 H 0.02920 0.12370 -0.21980
H28 H 0.16720 0.12240 -0.12560
C38 C -0.0711(2) 0.24365(9) 0.02367(14)
H29 H -0.13340 0.26630 0.06720
H30 H -0.14110 0.23560 -0.04010
C39 C 0.0719(3) 0.27973(10) 0.00200(16)
H31 H 0.14170 0.28760 0.06500
H32 H 0.03430 0.31660 -0.02940
H33 H 0.13120 0.25810 -0.04340
C40 C 0.1996(3) 0.32677(9) 0.62444(15)
H34 H 0.21320 0.34570 0.56010
H35 H 0.27910 0.34370 0.67750
C41 C 0.0335(4) 0.33955(11) 0.64852(19)
H36 H -0.04570 0.32380 0.59520
H37 H 0.01910 0.38170 0.65320
H38 H 0.01990 0.32140 0.71260
C42 C 0.3754(3) 0.25006(9) 0.79695(14)
H39 H 0.37540 0.21800 0.84600
H40 H 0.30450 0.28100 0.81620
C43 C 0.5449(3) 0.27429(10) 0.80292(15)
H41 H 0.61640 0.24370 0.78500
H42 H 0.58140 0.28770 0.87140
H43 H 0.54540 0.30690 0.75620
Cl1 Cl 0.14905(6) 0.05677(2) 0.41508(3)
N3 N 0.6178(2) 0.05155(8) 0.31340(12)
C44 C 0.5015(3) 0.09431(10) 0.25569(16)
H44 H 0.42060 0.07190 0.21120
H45 H 0.44540 0.11540 0.30440
C45 C 0.5745(3) 0.13846(11) 0.19271(18)
H46 H 0.63580 0.11810 0.14570
H47 H 0.64910 0.16360 0.23680
C46 C 0.4462(3) 0.17573(11) 0.13372(16)
H48 H 0.36940 0.15040 0.09180
H49 H 0.38750 0.19700 0.18100
C47 C 0.5162(3) 0.21893(11) 0.06714(17)
H50 H 0.59460 0.24340 0.10820
H51 H 0.43090 0.24350 0.03270
H52 H 0.56830 0.19800 0.01730
C48 C 0.7397(3) 0.08376(9) 0.38801(15)
H53 H 0.82290 0.05570 0.41580
H54 H 0.79190 0.11360 0.35070
C49 C 0.6765(3) 0.11319(10) 0.47448(16)
H55 H 0.62490 0.08420 0.51370
H56 H 0.59590 0.14270 0.44870
C50 C 0.8147(3) 0.14231(10) 0.54158(15)
H57 H 0.89010 0.11200 0.57110
H58 H 0.87240 0.16800 0.50000
C51 C 0.7603(3) 0.17777(11) 0.62568(16)
H59 H 0.68540 0.20780 0.59700
H60 H 0.85280 0.19620 0.66520
H61 H 0.70760 0.15220 0.66910
C52 C 0.5188(3) 0.01047(9) 0.36803(16)
H62 H 0.46060 0.03360 0.41320
H63 H 0.43850 -0.00860 0.31800
C53 C 0.6139(3) -0.03613(11) 0.4292(2)
H64 H 0.71200 -0.01870 0.46590
H65 H 0.64590 -0.06630 0.38360
C54 C 0.5176(4) -0.06421(12) 0.5041(2)
H66 H 0.58560 -0.09310 0.54450
H67 H 0.48840 -0.03390 0.55050
C55 C 0.3692(4) -0.09371(13) 0.4561(3)
H68 H 0.30140 -0.06560 0.41540
H69 H 0.31160 -0.10960 0.50820
H70 H 0.39730 -0.12530 0.41300
C56 C 0.7114(3) 0.01816(11) 0.24390(17)
H71 H 0.79080 -0.00640 0.28550
H72 H 0.77090 0.04650 0.20800
C57 C 0.6143(3) -0.02047(13) 0.16635(19)
H73 H 0.53610 0.00360 0.12290
H74 H 0.55450 -0.04930 0.20100
C58 C 0.7203(4) -0.05224(15) 0.1017(2)
H75 H 0.76900 -0.02340 0.06070
H76 H 0.80780 -0.07160 0.14610
C59 C 0.6344(4) -0.09675(12) 0.0333(2)
H77 H 0.59500 -0.12770 0.07340
H78 H 0.70760 -0.11330 -0.00940
H79 H 0.54440 -0.07840 -0.00880
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 C2 1.401 1_555 1_555
C2 C3 1.411 1_555 1_555
C3 C4 1.398 1_555 1_555
C4 C5 1.438 1_555 1_555
C5 C6 1.386 1_555 1_555
C6 H1 0.951 1_555 1_555
C7 C6 1.394 1_555 1_555
C8 C7 1.429 1_555 1_555
C9 C8 1.401 1_555 1_555
C10 C9 1.407 1_555 1_555
C11 C10 1.400 1_555 1_555
C12 C1 1.470 1_555 1_555
C13 C12 1.400 1_555 1_555
H2 C13 0.950 1_555 1_555
C14 C13 1.392 1_555 1_555
H3 C14 0.950 1_555 1_555
C15 C14 1.382 1_555 1_555
H4 C15 0.950 1_555 1_555
C16 C15 1.379 1_555 1_555
H5 C16 0.950 1_555 1_555
C17 C12 1.396 1_555 1_555
H6 C17 0.950 1_555 1_555
C18 C11 1.469 1_555 1_555
C19 C18 1.404 1_555 1_555
H7 C19 0.950 1_555 1_555
C20 C19 1.379 1_555 1_555
H8 C20 0.950 1_555 1_555
C21 C20 1.381 1_555 1_555
H9 C21 0.950 1_555 1_555
C22 C21 1.377 1_555 1_555
H10 C22 0.951 1_555 1_555
C23 C18 1.392 1_555 1_555
H11 C23 0.950 1_555 1_555
N1 C1 1.370 1_555 1_555
H12 N1 0.881 1_555 1_555
N2 C8 1.382 1_555 1_555
H13 N2 0.881 1_555 1_555
O1 C5 1.317 1_555 1_555
O2 C7 1.304 1_555 1_555
B1 O1 1.532 1_555 1_555
C24 B1 1.603 1_555 1_555
C25 C24 1.397 1_555 1_555
H14 C25 0.950 1_555 1_555
C26 C25 1.396 1_555 1_555
H15 C26 0.949 1_555 1_555
C27 C26 1.376 1_555 1_555
H16 C27 0.951 1_555 1_555
C28 C27 1.383 1_555 1_555
H17 C28 0.951 1_555 1_555
C29 C24 1.398 1_555 1_555
H18 C29 0.949 1_555 1_555
C30 B1 1.608 1_555 1_555
C31 C30 1.399 1_555 1_555
H19 C31 0.949 1_555 1_555
C32 C31 1.384 1_555 1_555
H20 C32 0.950 1_555 1_555
C33 C32 1.377 1_555 1_555
H21 C33 0.950 1_555 1_555
C34 C33 1.380 1_555 1_555
H22 C34 0.950 1_555 1_555
C35 C30 1.393 1_555 1_555
H23 C35 0.949 1_555 1_555
C36 C2 1.507 1_555 1_555
H24 C36 0.990 1_555 1_555
H25 C36 0.989 1_555 1_555
C37 C36 1.526 1_555 1_555
H26 C37 0.981 1_555 1_555
H27 C37 0.980 1_555 1_555
H28 C37 0.980 1_555 1_555
C38 C3 1.507 1_555 1_555
H29 C38 0.990 1_555 1_555
H30 C38 0.990 1_555 1_555
C39 C38 1.530 1_555 1_555
H31 C39 0.980 1_555 1_555
H32 C39 0.981 1_555 1_555
H33 C39 0.980 1_555 1_555
C40 C9 1.503 1_555 1_555
H34 C40 0.990 1_555 1_555
H35 C40 0.990 1_555 1_555
C41 C40 1.517 1_555 1_555
H36 C41 0.980 1_555 1_555
H37 C41 0.980 1_555 1_555
H38 C41 0.979 1_555 1_555
C42 C10 1.506 1_555 1_555
H39 C42 0.990 1_555 1_555
H40 C42 0.989 1_555 1_555
C43 C42 1.532 1_555 1_555
H41 C43 0.981 1_555 1_555
H42 C43 0.980 1_555 1_555
H43 C43 0.979 1_555 1_555
N3 C44 1.526 1_555 1_555
C44 H44 0.989 1_555 1_555
H45 C44 0.989 1_555 1_555
C45 C44 1.510 1_555 1_555
H46 C45 0.991 1_555 1_555
H47 C45 0.990 1_555 1_555
C46 C45 1.518 1_555 1_555
H48 C46 0.989 1_555 1_555
H49 C46 0.990 1_555 1_555
C47 C46 1.514 1_555 1_555
H50 C47 0.980 1_555 1_555
H51 C47 0.981 1_555 1_555
H52 C47 0.980 1_555 1_555
C48 N3 1.527 1_555 1_555
H53 C48 0.990 1_555 1_555
H54 C48 0.991 1_555 1_555
C49 C48 1.508 1_555 1_555
H55 C49 0.990 1_555 1_555
H56 C49 0.991 1_555 1_555
C50 C49 1.529 1_555 1_555
H57 C50 0.990 1_555 1_555
H58 C50 0.989 1_555 1_555
C51 C50 1.518 1_555 1_555
H59 C51 0.980 1_555 1_555
H60 C51 0.980 1_555 1_555
H61 C51 0.980 1_555 1_555
C52 N3 1.520 1_555 1_555
H62 C52 0.990 1_555 1_555
H63 C52 0.990 1_555 1_555
C53 C52 1.513 1_555 1_555
H64 C53 0.990 1_555 1_555
H65 C53 0.989 1_555 1_555
C54 C53 1.527 1_555 1_555
H66 C54 0.991 1_555 1_555
H67 C54 0.990 1_555 1_555
C55 C54 1.494 1_555 1_555
H68 C55 0.980 1_555 1_555
H69 C55 0.980 1_555 1_555
H70 C55 0.980 1_555 1_555
C56 N3 1.517 1_555 1_555
H71 C56 0.990 1_555 1_555
H72 C56 0.991 1_555 1_555
C57 C56 1.521 1_555 1_555
H73 C57 0.989 1_555 1_555
H74 C57 0.990 1_555 1_555
C58 C57 1.522 1_555 1_555
H75 C58 0.989 1_555 1_555
H76 C58 0.990 1_555 1_555
C59 C58 1.496 1_555 1_555
H77 C59 0.980 1_555 1_555
H78 C59 0.980 1_555 1_555
H79 C59 0.980 1_555 1_555
C4 N1 1.381 1_555 1_555
C11 N2 1.365 1_555 1_555
C16 C17 1.380 1_555 1_555
C22 C23 1.382 1_555 1_555
O2 B1 1.524 1_555 1_555
C28 C29 1.387 1_555 1_555
C34 C35 1.381 1_555 1_555
#END

data_CSD_CIF_TASWAL
_audit_creation_date 1997-01-09
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD TASWAL
_chemical_formula_sum 'C11 H8 Cl1 N5 O4'
_chemical_formula_moiety
;
C11 H8 N5 O4 1+,Cl1 1-
;
_journal_coden_Cambridge 151
_journal_volume 39
_journal_year 1996
_journal_page_first 1331
_journal_name_full 'J.Med.Chem. '
loop_
_publ_author_name
"J.Ohmori"
"H.Kubota"
"M.Shimizu-Sasamata"
"M.Okada"
"S.Sakamoto"
_chemical_name_systematic
;
6-(1H-Imidazol-1-yl)-7-nitro-2,3-(1H,4H)-quinoxalinedione hydrochloride
;
_chemical_name_common
;
YM90K hydrochloride
;
_cell_volume   1237.208
_exptl_crystal_density_diffrn 1.662
_exptl_special_details
;
potent and selective AMPA receptor antagonist activity

;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.039
_refine_ls_wR_factor_gt 0.039
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 9.613(1)
_cell_length_b 9.093(1)
_cell_length_c 14.154(1)
_cell_angle_alpha 90
_cell_angle_beta 90.20(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.28005(7) 0.14817(8) 0.86444(5)
O1 O -0.2543(2) 0.4683(2) 0.0733(1)
O2 O -0.0886(2) 0.4175(2) -0.0823(1)
O3 O 0.3241(2) -0.1801(3) 0.0865(2)
O4 O 0.2909(3) -0.2170(4) 0.2339(2)
N1 N -0.1415(2) 0.2878(2) 0.1522(1)
N2 N 0.0292(2) 0.2447(2) 0.0005(1)
N3 N 0.2637(2) -0.1548(3) 0.1608(2)
N4 N 0.0577(2) -0.1274(2) 0.3143(1)
N5 N 0.0853(3) -0.2173(3) 0.4532(2)
C1 C -0.1650(3) 0.3735(3) 0.0755(2)
C2 C -0.0719(3) 0.3471(3) -0.0098(2)
C3 C 0.0434(3) 0.1546(3) 0.0795(2)
C4 C 0.1432(3) 0.0445(3) 0.0822(2)
C5 C 0.1527(2) -0.0448(3) 0.1603(2)
C6 C 0.0608(3) -0.0291(3) 0.2354(2)
C7 C -0.0382(3) 0.0808(3) 0.2330(2)
C8 C -0.0446(2) 0.1747(3) 0.1557(2)
C9 C 0.1119(3) -0.1016(3) 0.3992(2)
C10 C 0.0130(3) -0.3192(3) 0.4018(2)
C11 C -0.0040(3) -0.2652(3) 0.3143(2)
H1 H -0.191(3) 0.311(4) 0.213(2)
H2 H 0.096(3) 0.233(3) -0.051(2)
H3 H 0.116(4) -0.236(5) 0.517(2)
H4 H 0.207(3) 0.032(3) 0.028(2)
H5 H -0.108(3) 0.093(3) 0.284(2)
H6 H 0.162(4) -0.010(4) 0.419(2)
H7 H -0.018(4) -0.414(4) 0.431(2)
H8 H -0.051(3) -0.307(4) 0.255(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C1 1.217 1_555 1_555
O2 C2 1.220 1_555 1_555
O3 N3 1.225 1_555 1_555
O4 N3 1.207 1_555 1_555
N1 C1 1.355 1_555 1_555
N2 C2 1.353 1_555 1_555
N3 C5 1.463 1_555 1_555
N4 C6 1.431 1_555 1_555
N5 C9 1.326 1_555 1_555
C1 C2 1.524 1_555 1_555
C3 N2 1.393 1_555 1_555
C4 C3 1.387 1_555 1_555
C5 C4 1.374 1_555 1_555
C6 C5 1.392 1_555 1_555
C7 C6 1.380 1_555 1_555
C8 N1 1.388 1_555 1_555
C9 N4 1.329 1_555 1_555
C10 N5 1.367 1_555 1_555
C11 N4 1.386 1_555 1_555
H1 N1 1.007 1_555 1_555
H2 N2 0.979 1_555 1_555
H3 N5 0.964 1_555 1_555
H4 C4 0.990 1_555 1_555
H5 C7 0.993 1_555 1_555
H6 C9 1.002 1_555 1_555
H7 C10 1.002 1_555 1_555
H8 C11 1.025 1_555 1_555
C3 C8 1.385 1_555 1_555
C7 C8 1.389 1_555 1_555
C10 C11 1.342 1_555 1_555
#END

data_CSD_CIF_TEPDUP
_audit_creation_date 2013-04-24
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD TEPDUP
_database_code_depnum_ccdc_archive 'CCDC 899406'
_chemical_formula_sum 'C26 H30 Cl2 N3 O1.5 Ru1'
_chemical_formula_moiety
;
C26 H27 Cl1 N3 Ru1 1+,1.5(H2 O1),Cl1 1-
;
_journal_coden_Cambridge 182
_journal_volume 49
_journal_year 2013
_journal_page_first 710
_journal_name_full 'Chem.Commun. '
loop_
_publ_author_name
"Kwong-Chak Cheung"
"Wing-Leung Wong"
"Ming-Him So"
"Zhong-Yuan Zhou"
"Siu-Cheong Yan"
"Kwok-Yin Wong"
_chemical_name_systematic
;
Chloro-(η⁶-p-cymene)-(N,N-bis(2-pyridyl)aniline)-ruthenium chloride 
sesquihydrate
;
_cell_volume   5141.535
_exptl_crystal_colour 'gold'
_exptl_crystal_density_diffrn 1.5
_exptl_crystal_description 'needle'
_diffrn_ambient_temperature 296
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0389
_refine_ls_wR_factor_gt 0.0389
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,-1/2+z
7 -1/2-x,-1/2-y,-z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 17.8467(3)
_cell_length_b 19.9586(4)
_cell_length_c 14.4679(3)
_cell_angle_alpha 90
_cell_angle_beta 93.888(1)
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
Ru 1.46
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ru1 Ru 0.183237(9) 0.177779(9) 0.265668(11)
Cl1 Cl 0.10687(4) 0.13458(4) 0.13606(4)
Cl2 Cl -0.11749(6) 0.45662(6) -0.06468(8)
N1 N 0.27266(11) 0.12449(10) 0.21073(13)
N2 N 0.21393(11) 0.25294(10) 0.17282(13)
N3 N 0.34083(12) 0.22496(11) 0.21138(16)
C1 C 0.16882(15) 0.25621(13) 0.37201(16)
C2 C 0.09865(13) 0.22451(13) 0.34818(17)
H1 H 0.0604(18) 0.2508(16) 0.323(2)
C3 C 0.09310(14) 0.15391(14) 0.35394(17)
H2 H 0.055(2) 0.1374(18) 0.337(2)
C4 C 0.15453(15) 0.11289(13) 0.38318(18)
C5 C 0.22424(15) 0.14546(15) 0.40288(17)
H3 H 0.2690(16) 0.1216(14) 0.4074(19)
C6 C 0.23062(14) 0.21552(14) 0.39857(16)
H4 H 0.2763(17) 0.2325(14) 0.402(2)
C7 C 0.1756(2) 0.33042(15) 0.3633(2)
H5 H 0.145(2) 0.3555(18) 0.318(2)
H6 H 0.215(3) 0.345(2) 0.364(3)
H7 H 0.156(3) 0.346(2) 0.418(3)
C8 C 0.1498(2) 0.03756(15) 0.3937(2)
H8 H 0.1959(18) 0.0189(16) 0.375(2)
C9 C 0.0888(3) 0.0059(2) 0.3329(4)
H9 H 0.04410 0.00270 0.36590
H10 H 0.10420 -0.03820 0.31540
H11 H 0.07900 0.03270 0.27840
C10 C 0.1427(4) 0.0215(2) 0.4943(3)
H12 H 0.14160 -0.02620 0.50240
H13 H 0.09720 0.04060 0.51420
H14 H 0.18490 0.03980 0.53060
C11 C 0.33868(13) 0.15496(13) 0.19994(17)
C12 C 0.40138(16) 0.12053(17) 0.1744(2)
H15 H 0.4565(15) 0.1456(13) 0.1672(18)
C13 C 0.39635(18) 0.05218(18) 0.1597(2)
H16 H 0.439(2) 0.0310(18) 0.143(3)
C14 C 0.3287(2) 0.02108(16) 0.1690(2)
H17 H 0.332(3) -0.028(3) 0.185(4)
C15 C 0.26819(17) 0.05803(13) 0.1938(2)
H18 H 0.22250 0.03640 0.19900
C16 C 0.28658(13) 0.26326(13) 0.15826(16)
C17 C 0.30740(18) 0.30857(16) 0.0921(2)
H19 H 0.346(3) 0.313(2) 0.079(3)
C18 C 0.2534(2) 0.34698(16) 0.0454(2)
H20 H 0.26690 0.37840 0.00210
C19 C 0.1793(2) 0.33867(16) 0.0630(2)
H21 H 0.1438(18) 0.3625(16) 0.035(2)
C20 C 0.16150(15) 0.29026(15) 0.12548(18)
H22 H 0.1161(16) 0.2742(14) 0.1318(19)
C21 C 0.38825(13) 0.25461(15) 0.28310(19)
C22 C 0.42065(15) 0.21403(18) 0.3538(2)
H23 H 0.4179(19) 0.1644(17) 0.361(2)
C23 C 0.46461(18) 0.2436(2) 0.4254(2)
H24 H 0.4839(16) 0.2199(14) 0.457(2)
C24 C 0.4772(2) 0.3115(3) 0.4270(3)
H25 H 0.499(5) 0.325(4) 0.489(6)
C25 C 0.4446(2) 0.3502(2) 0.3591(3)
H26 H 0.45280 0.39630 0.36100
C26 C 0.3989(2) 0.32341(16) 0.2859(3)
H27 H 0.3796(19) 0.3503(18) 0.234(2)
O1 O 0.01434(18) 0.41562(15) 0.0800(3)
H28 H -0.02160 0.42550 0.02940
H29 H 0.060(4) 0.436(3) 0.100(5)
O2 O 0.00000 0.35069(19) 0.25000
H30 H 0.00710 0.37490 0.19280
H30A H -0.00710 0.37490 0.30720
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 Cl1 2.402 1_555 1_555
N1 Ru1 2.117 1_555 1_555
N2 Ru1 2.111 1_555 1_555
N3 C11 1.407 1_555 1_555
C1 Ru1 2.222 1_555 1_555
C2 Ru1 2.195 1_555 1_555
H1 C2 0.917 1_555 1_555
C3 Ru1 2.174 1_555 1_555
H2 C3 0.780 1_555 1_555
C4 Ru1 2.224 1_555 1_555
C5 Ru1 2.167 1_555 1_555
H3 C5 0.928 1_555 1_555
C6 Ru1 2.182 1_555 1_555
H4 C6 0.881 1_555 1_555
C7 C1 1.492 1_555 1_555
H5 C7 0.964 1_555 1_555
H6 C7 0.760 1_555 1_555
H7 C7 0.940 1_555 1_555
C8 C4 1.514 1_555 1_555
H8 C8 0.959 1_555 1_555
C9 C8 1.493 1_555 1_555
H9 C9 0.959 1_555 1_555
H10 C9 0.961 1_555 1_555
H11 C9 0.959 1_555 1_555
C10 C8 1.504 1_555 1_555
H12 C10 0.960 1_555 1_555
H13 C10 0.959 1_555 1_555
H14 C10 0.961 1_555 1_555
C11 N1 1.344 1_555 1_555
C12 C11 1.385 1_555 1_555
H15 C12 1.115 1_555 1_555
C13 C12 1.383 1_555 1_555
H16 C13 0.917 1_555 1_555
C14 C13 1.372 1_555 1_555
H17 C14 1.007 1_555 1_555
C15 N1 1.350 1_555 1_555
H18 C15 0.930 1_555 1_555
C16 N2 1.343 1_555 1_555
C17 C16 1.386 1_555 1_555
H19 C17 0.732 1_555 1_555
C18 C17 1.373 1_555 1_555
H20 C18 0.930 1_555 1_555
C19 C18 1.374 1_555 1_555
H21 C19 0.870 1_555 1_555
C20 N2 1.346 1_555 1_555
H22 C20 0.882 1_555 1_555
C21 N3 1.423 1_555 1_555
C22 C21 1.399 1_555 1_555
H23 C22 0.998 1_555 1_555
C23 C22 1.388 1_555 1_555
H24 C23 0.728 1_555 1_555
C24 C23 1.374 1_555 1_555
H25 C24 0.991 1_555 1_555
C25 C24 1.350 1_555 1_555
H26 C25 0.932 1_555 1_555
C26 C21 1.386 1_555 1_555
H27 C26 0.967 1_555 1_555
O1 H28 0.960 1_555 1_555
H29 O1 0.939 1_555 1_555
O2 H30 0.974 1_555 1_555
H30A O2 0.974 1_555 1_555
N3 C16 1.418 1_555 1_555
C1 C2 1.424 1_555 1_555
C1 C6 1.402 1_555 1_555
C2 C3 1.415 1_555 1_555
C3 C4 1.410 1_555 1_555
C4 C5 1.415 1_555 1_555
C5 C6 1.405 1_555 1_555
C14 C15 1.375 1_555 1_555
C19 C20 1.375 1_555 1_555
C25 C26 1.398 1_555 1_555
#END

data_CSD_CIF_TEQVAN
_audit_creation_date 2007-02-21
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD TEQVAN
_database_code_depnum_ccdc_archive 'CCDC 606907'
_chemical_formula_sum 'C25 H30 Cl2 N4'
_chemical_formula_moiety
;
C25 H30 N4 2+,2(Cl1 1-)
;
_journal_coden_Cambridge 155
_journal_volume 359
_journal_year 2006
_journal_page_first 4789
_journal_name_full 'Inorg.Chim.Acta '
loop_
_publ_author_name
"S.Ahrens"
"T.Strassner"
_chemical_name_systematic
;
(1,1'-bis(2,4,6-Trimethylphenyl)-3,3'-methylene-bis(imidazolium)) dichloride
;
_cell_volume   1214.581
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.251
_exptl_special_details
;
hygroscopic

;
_exptl_crystal_description 'needle'
_diffrn_ambient_temperature 198
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0414
_refine_ls_wR_factor_gt 0.0414
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 6.2980(7)
_cell_length_b 12.9660(19)
_cell_length_c 16.1220(19)
_cell_angle_alpha 110.922(10)
_cell_angle_beta 94.765(9)
_cell_angle_gamma 95.402(11)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N -0.0910(3) 0.26320(13) -0.00282(10)
N2 N -0.1980(3) 0.33194(13) 0.12685(10)
N3 N -0.1465(3) 0.47047(15) 0.27602(11)
N4 N 0.0567(3) 0.62057(15) 0.36111(11)
C1 C -0.0562(3) 0.27175(16) 0.08163(13)
H1 H 0.05160 0.24030 0.10580
C2 C -0.3246(3) 0.36545(17) 0.06973(14)
H2 H -0.43750 0.40990 0.08460
C3 C -0.2568(3) 0.32283(17) -0.01135(14)
H3 H -0.31260 0.33210 -0.06450
C4 C 0.0080(3) 0.18924(16) -0.07485(13)
C5 C -0.2168(3) 0.35433(18) 0.22094(13)
H4 H -0.36840 0.33470 0.22770
H5 H -0.12870 0.30690 0.24180
C6 C -0.2748(4) 0.5547(2) 0.29629(15)
H6 H -0.42350 0.54790 0.27640
C7 C -0.1485(4) 0.6477(2) 0.34935(15)
H7 H -0.19160 0.71950 0.37450
C8 C 0.2440(3) 0.69678(17) 0.41182(13)
C9 C 0.3408(4) 0.68349(19) 0.48756(14)
C10 C 0.0533(3) 0.51259(17) 0.31505(12)
H8 H 0.17300 0.47230 0.31070
C11 C 0.5244(4) 0.75645(19) 0.53424(14)
H9 H 0.59430 0.74820 0.58560
C12 C 0.6075(3) 0.84055(18) 0.50764(14)
C13 C 0.5028(4) 0.85247(17) 0.43351(14)
H10 H 0.55790 0.91130 0.41600
C14 C 0.3195(4) 0.78160(17) 0.38332(13)
C15 C 0.2528(5) 0.5953(3) 0.52077(19)
H11 H 0.10120 0.60130 0.52850
H12 H 0.33440 0.60580 0.57830
H13 H 0.26570 0.52150 0.47720
C16 C 0.8126(4) 0.9138(2) 0.55707(18)
H14 H 0.82060 0.98390 0.54650
H15 H 0.93580 0.87570 0.53560
H16 H 0.81510 0.92960 0.62130
C17 C 0.2123(4) 0.7960(2) 0.30198(15)
H17 H 0.30260 0.85170 0.28770
H18 H 0.07200 0.82090 0.31400
H19 H 0.19250 0.72470 0.25120
C18 C -0.0625(4) 0.07545(17) -0.10290(14)
C19 C 0.0399(4) 0.00410(18) -0.16941(15)
H20 H -0.00440 -0.07390 -0.19000
C20 C 0.2045(4) 0.04374(18) -0.20636(14)
C21 C 0.2618(4) 0.15818(18) -0.17883(14)
H21 H 0.37110 0.18580 -0.20560
C22 C 0.1640(3) 0.23378(16) -0.11315(13)
C23 C -0.2435(4) 0.02962(19) -0.06503(17)
H22 H -0.28770 -0.04920 -0.10180
H23 H -0.36560 0.07120 -0.06500
H24 H -0.19470 0.03710 -0.00360
C24 C 0.3179(5) -0.0368(2) -0.27574(17)
H25 H 0.25600 -0.11340 -0.28660
H26 H 0.47130 -0.02630 -0.25390
H27 H 0.29990 -0.02290 -0.33170
C25 C 0.2189(3) 0.35720(17) -0.08751(14)
H28 H 0.13390 0.39620 -0.04050
H29 H 0.18630 0.37700 -0.14000
H30 H 0.37220 0.37900 -0.06530
Cl1 Cl 0.27784(9) 0.27517(4) 0.26256(4)
Cl2 Cl 0.26649(8) 0.52239(4) 0.15561(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
N1 C1 1.324 1_555 1_555
N2 C1 1.331 1_555 1_555
N3 C5 1.451 1_555 1_555
N4 C7 1.386 1_555 1_555
C1 H1 0.949 1_555 1_555
C2 N2 1.379 1_555 1_555
H2 C2 0.950 1_555 1_555
C3 N1 1.382 1_555 1_555
H3 C3 0.951 1_555 1_555
C4 N1 1.447 1_555 1_555
C5 N2 1.456 1_555 1_555
H4 C5 0.990 1_555 1_555
H5 C5 0.990 1_555 1_555
C6 N3 1.381 1_555 1_555
H6 C6 0.950 1_555 1_555
C7 C6 1.337 1_555 1_555
H7 C7 0.949 1_555 1_555
C8 N4 1.442 1_555 1_555
C9 C8 1.392 1_555 1_555
C10 N3 1.331 1_555 1_555
H8 C10 0.950 1_555 1_555
C11 C9 1.393 1_555 1_555
H9 C11 0.950 1_555 1_555
C12 C11 1.382 1_555 1_555
C13 C12 1.381 1_555 1_555
H10 C13 0.950 1_555 1_555
C14 C8 1.395 1_555 1_555
C15 C9 1.506 1_555 1_555
H11 C15 0.980 1_555 1_555
H12 C15 0.980 1_555 1_555
H13 C15 0.980 1_555 1_555
C16 C12 1.504 1_555 1_555
H14 C16 0.980 1_555 1_555
H15 C16 0.980 1_555 1_555
H16 C16 0.980 1_555 1_555
C17 C14 1.504 1_555 1_555
H17 C17 0.980 1_555 1_555
H18 C17 0.980 1_555 1_555
H19 C17 0.980 1_555 1_555
C18 C4 1.395 1_555 1_555
C19 C18 1.393 1_555 1_555
H20 C19 0.950 1_555 1_555
C20 C19 1.384 1_555 1_555
C21 C20 1.390 1_555 1_555
H21 C21 0.950 1_555 1_555
C22 C4 1.389 1_555 1_555
C23 C18 1.507 1_555 1_555
H22 C23 0.980 1_555 1_555
H23 C23 0.980 1_555 1_555
H24 C23 0.980 1_555 1_555
C24 C20 1.513 1_555 1_555
H25 C24 0.980 1_555 1_555
H26 C24 0.980 1_555 1_555
H27 C24 0.981 1_555 1_555
C25 C22 1.500 1_555 1_555
H28 C25 0.980 1_555 1_555
H29 C25 0.980 1_555 1_555
H30 C25 0.979 1_555 1_555
N4 C10 1.327 1_555 1_555
C2 C3 1.348 1_555 1_555
C13 C14 1.395 1_555 1_555
C21 C22 1.394 1_555 1_555
#END

data_CSD_CIF_TUQLUO
_audit_creation_date 2015-09-30
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD TUQLUO
_database_code_depnum_ccdc_archive 'CCDC 1414327'
_chemical_formula_sum 'C44 H37 Cl2 N3 P2 Pd1'
_chemical_formula_moiety
;
C37 H32 Cl1 N2 P2 Pd1 1+,Cl1 1-,C7 H5 N1
;
_journal_coden_Cambridge 222
_journal_volume 45
_journal_year 2016
_journal_page_first 2069
_journal_name_full 'Dalton Trans. '
loop_
_publ_author_name
"T.Cheisson"
"A.Auffrant"
_chemical_name_systematic
;
Chloro-(2-((diphenylphosphino)methyl)-6-(((triphenylphosphoranylidene)amino)me
thyl)pyridine)-palladium(ii) chloride benzonitrile solvate
;
_cell_volume   3903.258
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.441
_exptl_crystal_description 'Block'
_diffrn_ambient_temperature 150
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0391
_refine_ls_wR_factor_gt 0.0391
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 9.635(1)
_cell_length_b 18.324(1)
_cell_length_c 23.370(1)
_cell_angle_alpha 90
_cell_angle_beta 108.913(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
P 1.05
Pd 1.39
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pd1 Pd 0.11809(2) -0.33734(2) -0.09316(2)
Cl1 Cl 0.08380(9) -0.27305(4) -0.18096(3)
P1 P 0.00558(8) -0.18499(4) -0.04171(3)
P2 P 0.24143(8) -0.42535(4) -0.11999(3)
N1 N 0.0087(3) -0.27215(12) -0.0468(1)
N2 N 0.1436(2) -0.39963(12) -0.02028(9)
C1 C 0.0563(3) -0.38403(14) 0.01297(12)
C2 C 0.0580(3) -0.42818(15) 0.06146(12)
H1 H -0.00330 -0.41730 0.08500
C3 C 0.1492(3) -0.48770(16) 0.07502(12)
H2 H 0.15000 -0.51860 0.10780
C4 C 0.2405(3) -0.50317(15) 0.04104(11)
H3 H 0.30470 -0.54400 0.05060
C5 C 0.2359(3) -0.45789(14) -0.00687(11)
C6 C -0.0437(3) -0.31993(15) -0.00737(13)
H4 H -0.14400 -0.33720 -0.02970
H5 H -0.04760 -0.29200 0.02830
C7 C 0.3302(3) -0.46767(14) -0.04601(11)
H6 H 0.34550 -0.52030 -0.05130
H7 H 0.42720 -0.44480 -0.02650
C8 C -0.0155(3) -0.15710(15) 0.02898(12)
C9 C 0.0967(4) -0.12410(18) 0.07422(14)
H8 H 0.18680 -0.11260 0.06790
C10 C 0.0761(5) -0.1078(2) 0.12941(16)
H9 H 0.15150 -0.08420 0.16050
C11 C -0.0540(5) -0.1262(2) 0.13853(17)
H10 H -0.06670 -0.11610 0.17640
C12 C -0.1643(5) -0.1586(2) 0.09406(18)
H11 H -0.25330 -0.17090 0.10090
C13 C -0.1469(4) -0.17351(18) 0.03915(15)
H12 H -0.22510 -0.19520 0.00790
C14 C -0.1438(3) -0.14063(16) -0.09896(13)
C15 C -0.2058(4) -0.07624(19) -0.08657(17)
H13 H -0.16660 -0.05360 -0.04810
C16 C -0.3248(4) -0.0453(2) -0.13047(19)
H14 H -0.36690 -0.00130 -0.12230
C17 C -0.3817(4) -0.0788(2) -0.18601(17)
H15 H -0.46520 -0.05840 -0.21550
C18 C -0.3196(4) -0.1414(2) -0.19951(15)
H16 H -0.35850 -0.16340 -0.23830
C19 C -0.1995(3) -0.17223(18) -0.15584(13)
H17 H -0.15530 -0.21510 -0.16500
C20 C 0.1745(3) -0.14806(15) -0.04550(12)
C21 C 0.1814(4) -0.07906(17) -0.06969(15)
H18 H 0.09410 -0.05190 -0.08760
C22 C 0.3159(4) -0.0504(2) -0.06743(19)
H19 H 0.32120 -0.00340 -0.08370
C23 C 0.4425(4) -0.0904(2) -0.0415(2)
H20 H 0.53470 -0.07050 -0.03990
C24 C 0.4360(4) -0.1591(2) -0.01792(17)
H21 H 0.52350 -0.18640 -0.00060
C25 C 0.3028(3) -0.18775(17) -0.01963(14)
H22 H 0.29830 -0.23470 -0.00310
C26 C 0.3919(3) -0.40213(15) -0.14668(12)
C27 C 0.4427(3) -0.44884(16) -0.18253(12)
H23 H 0.39120 -0.49260 -0.19790
C28 C 0.5695(3) -0.43100(17) -0.19574(14)
H24 H 0.60410 -0.46250 -0.22040
C29 C 0.6448(3) -0.36793(18) -0.17322(14)
H25 H 0.73170 -0.35630 -0.18210
C30 C 0.5948(3) -0.32140(18) -0.13769(14)
H26 H 0.64710 -0.27790 -0.12230
C31 C 0.4687(3) -0.33810(16) -0.12442(12)
H27 H 0.43430 -0.30590 -0.10010
C32 C 0.1280(3) -0.49239(15) -0.17083(12)
C33 C 0.0001(3) -0.46878(16) -0.21480(12)
H28 H -0.02770 -0.41890 -0.21620
C34 C -0.0867(4) -0.51761(18) -0.25647(14)
H29 H -0.17420 -0.50140 -0.28620
C35 C -0.0452(4) -0.59025(18) -0.25449(14)
H30 H -0.10230 -0.62340 -0.28400
C36 C 0.0786(4) -0.61458(17) -0.20990(14)
H31 H 0.10400 -0.66480 -0.20790
C37 C 0.1665(3) -0.56617(15) -0.16787(13)
H32 H 0.25200 -0.58310 -0.13740
N3 N 0.5860(4) -0.40504(17) -0.33870(15)
C38 C 0.5284(4) -0.35192(19) -0.33402(15)
C39 C 0.4550(3) -0.28477(18) -0.32861(13)
C40 C 0.4695(3) -0.22388(18) -0.36221(13)
H33 H 0.52720 -0.22630 -0.38830
C41 C 0.3987(4) -0.1603(2) -0.35681(14)
H34 H 0.40750 -0.11850 -0.37940
C42 C 0.3146(4) -0.1569(2) -0.31858(15)
H35 H 0.26570 -0.11280 -0.31540
C43 C 0.3014(4) -0.2169(2) -0.28512(15)
H36 H 0.24440 -0.21400 -0.25880
C44 C 0.3712(4) -0.28118(19) -0.28996(14)
H37 H 0.36230 -0.32270 -0.26710
Cl2 Cl -0.38384(8) -0.15870(4) -0.47040(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pd1 Cl1 2.295 1_555 1_555
P1 N1 1.603 1_555 1_555
P2 Pd1 2.211 1_555 1_555
N1 Pd1 2.110 1_555 1_555
N2 Pd1 1.998 1_555 1_555
C1 N2 1.348 1_555 1_555
C2 C1 1.388 1_555 1_555
H1 C2 0.950 1_555 1_555
C3 C2 1.372 1_555 1_555
H2 C3 0.951 1_555 1_555
C4 C3 1.392 1_555 1_555
H3 C4 0.950 1_555 1_555
C5 N2 1.359 1_555 1_555
C6 N1 1.474 1_555 1_555
H4 C6 0.990 1_555 1_555
H5 C6 0.989 1_555 1_555
C7 P2 1.834 1_555 1_555
H6 C7 0.989 1_555 1_555
H7 C7 0.990 1_555 1_555
C8 P1 1.803 1_555 1_555
C9 C8 1.382 1_555 1_555
H8 C9 0.950 1_555 1_555
C10 C9 1.399 1_555 1_555
H9 C10 0.949 1_555 1_555
C11 C10 1.380 1_555 1_555
H10 C11 0.950 1_555 1_555
C12 C11 1.359 1_555 1_555
H11 C12 0.949 1_555 1_555
C13 C8 1.395 1_555 1_555
H12 C13 0.950 1_555 1_555
C14 P1 1.809 1_555 1_555
C15 C14 1.395 1_555 1_555
H13 C15 0.950 1_555 1_555
C16 C15 1.388 1_555 1_555
H14 C16 0.949 1_555 1_555
C17 C16 1.379 1_555 1_555
H15 C17 0.950 1_555 1_555
C18 C17 1.377 1_555 1_555
H16 C18 0.951 1_555 1_555
C19 C14 1.388 1_555 1_555
H17 C19 0.950 1_555 1_555
C20 P1 1.791 1_555 1_555
C21 C20 1.395 1_555 1_555
H18 C21 0.950 1_555 1_555
C22 C21 1.383 1_555 1_555
H19 C22 0.949 1_555 1_555
C23 C22 1.383 1_555 1_555
H20 C23 0.950 1_555 1_555
C24 C23 1.384 1_555 1_555
H21 C24 0.951 1_555 1_555
C25 C20 1.392 1_555 1_555
H22 C25 0.950 1_555 1_555
C26 P2 1.805 1_555 1_555
C27 C26 1.393 1_555 1_555
H23 C27 0.950 1_555 1_555
C28 C27 1.393 1_555 1_555
H24 C28 0.949 1_555 1_555
C29 C28 1.375 1_555 1_555
H25 C29 0.950 1_555 1_555
C30 C29 1.381 1_555 1_555
H26 C30 0.949 1_555 1_555
C31 C26 1.395 1_555 1_555
H27 C31 0.950 1_555 1_555
C32 P2 1.809 1_555 1_555
C33 C32 1.393 1_555 1_555
H28 C33 0.950 1_555 1_555
C34 C33 1.386 1_555 1_555
H29 C34 0.950 1_555 1_555
C35 C34 1.386 1_555 1_555
H30 C35 0.949 1_555 1_555
C36 C35 1.379 1_555 1_555
H31 C36 0.949 1_555 1_555
C37 C32 1.398 1_555 1_555
H32 C37 0.950 1_555 1_555
N3 C38 1.143 1_555 1_555
C38 C39 1.445 1_555 1_555
C39 C40 1.397 1_555 1_555
C40 H33 0.950 1_555 1_555
C41 C40 1.376 1_555 1_555
H34 C41 0.950 1_555 1_555
C42 C41 1.389 1_555 1_555
H35 C42 0.950 1_555 1_555
C43 C42 1.379 1_555 1_555
H36 C43 0.950 1_555 1_555
C44 C39 1.395 1_555 1_555
H37 C44 0.949 1_555 1_555
C1 C6 1.496 1_555 1_555
C4 C5 1.383 1_555 1_555
C5 C7 1.494 1_555 1_555
C12 C13 1.374 1_555 1_555
C18 C19 1.391 1_555 1_555
C24 C25 1.375 1_555 1_555
C30 C31 1.382 1_555 1_555
C36 C37 1.389 1_555 1_555
C43 C44 1.379 1_555 1_555
#END

data_CSD_CIF_TUXBIY
_audit_creation_date 2010-10-28
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD TUXBIY
_database_code_depnum_ccdc_archive 'CCDC 727859'
_chemical_formula_sum 'C38 H39 Cl8 Ir1 P2'
_chemical_formula_moiety
;
C36 H37 Cl1 Ir1 P2 1+,2(C1 H1 Cl3),Cl1 1-
;
_journal_coden_Cambridge 1003
_journal_volume 40
_journal_year 2010
_journal_page_first 453
_journal_name_full 'J.Chem.Cryst. '
loop_
_publ_author_name
"C.Hammons"
"Xiaoping Wang"
"V.Nesterov"
"M.G.Richmond"
_chemical_name_systematic
;
Chloro-(1,2-bis(diphenylphosphino)ethene)-(η⁵-pentamethylcyclopentadienyl)-
iridium chloride chloroform solvate
;
_cell_volume   8334.342
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.647
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0383
_refine_ls_wR_factor_gt 0.0383
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,-1/2+z
7 -1/2-x,-1/2-y,-z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 35.023(8)
_cell_length_b 10.189(2)
_cell_length_c 24.003(6)
_cell_angle_alpha 90
_cell_angle_beta 103.340(3)
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
Ir 1.41
P 1.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ir1 Ir 0.142874(5) 0.667856(17) 0.683742(8)
Cl1 Cl 0.18382(4) 0.85940(12) 0.69429(5)
P1 P 0.18037(4) 0.59408(13) 0.62365(5)
P2 P 0.19079(4) 0.57133(12) 0.75362(5)
C1 C 0.22708(15) 0.5356(5) 0.6667(2)
H1 H 0.24790 0.51280 0.64930
C2 C 0.23129(15) 0.5257(5) 0.7226(2)
H2 H 0.25520 0.49510 0.74620
C3 C 0.19334(16) 0.7152(5) 0.5759(2)
C4 C 0.23100(16) 0.7635(5) 0.5851(2)
H3 H 0.25090 0.73100 0.61580
C5 C 0.2399(2) 0.8611(6) 0.5486(3)
H4 H 0.26600 0.89300 0.55410
C6 C 0.2107(2) 0.9104(6) 0.5051(2)
H5 H 0.21680 0.97700 0.48080
C7 C 0.17277(19) 0.8644(6) 0.4964(2)
H6 H 0.15280 0.89950 0.46660
C8 C 0.16400(17) 0.7661(6) 0.5317(2)
H7 H 0.13790 0.73360 0.52570
C9 C 0.16183(15) 0.4518(5) 0.5795(2)
C10 C 0.14660(17) 0.3484(5) 0.6071(3)
H8 H 0.14600 0.35600 0.64640
C11 C 0.13258(18) 0.2355(6) 0.5768(3)
H9 H 0.12260 0.16570 0.59550
C12 C 0.13305(17) 0.2238(6) 0.5192(3)
H10 H 0.12310 0.14710 0.49830
C13 C 0.14804(19) 0.3248(6) 0.4929(3)
H11 H 0.14820 0.31710 0.45350
C14 C 0.16299(16) 0.4383(6) 0.5224(2)
H12 H 0.17390 0.50590 0.50360
C15 C 0.21217(16) 0.6659(4) 0.8177(2)
C16 C 0.19015(16) 0.7657(5) 0.8353(2)
H13 H 0.16580 0.79190 0.81120
C17 C 0.20382(17) 0.8265(5) 0.8880(3)
H14 H 0.18830 0.89140 0.90080
C18 C 0.23963(18) 0.7926(6) 0.9215(2)
H15 H 0.24920 0.83620 0.95700
C19 C 0.26241(17) 0.6943(6) 0.9040(2)
H16 H 0.28730 0.67150 0.92740
C20 C 0.24805(16) 0.6301(5) 0.8517(2)
H17 H 0.26300 0.56220 0.83980
C21 C 0.17976(15) 0.4158(5) 0.7846(2)
C22 C 0.18485(16) 0.2969(6) 0.7579(2)
H18 H 0.19580 0.29580 0.72520
C23 C 0.17366(17) 0.1799(5) 0.7801(3)
H19 H 0.17680 0.09910 0.76190
C24 C 0.15803(18) 0.1795(6) 0.8283(3)
H20 H 0.15030 0.09950 0.84280
C25 C 0.15378(18) 0.2995(7) 0.8552(3)
H21 H 0.14330 0.30060 0.88830
C26 C 0.16489(16) 0.4164(6) 0.8337(2)
H22 H 0.16230 0.49700 0.85240
C27 C 0.09211(14) 0.7896(5) 0.6988(2)
C28 C 0.09040(15) 0.6652(5) 0.7245(3)
C29 C 0.08702(15) 0.5656(5) 0.6805(2)
C30 C 0.08342(15) 0.6315(6) 0.6266(2)
C31 C 0.08859(15) 0.7689(5) 0.6377(2)
C32 C 0.09390(16) 0.9197(5) 0.7267(2)
H23 H 0.06770 0.95900 0.71830
H24 H 0.11190 0.97680 0.71200
H25 H 0.10340 0.90940 0.76820
C33 C 0.08543(17) 0.6429(6) 0.7815(3)
H26 H 0.05740 0.63300 0.78050
H27 H 0.09600 0.71760 0.80590
H28 H 0.09940 0.56280 0.79690
C34 C 0.07710(17) 0.4240(6) 0.6889(3)
H29 H 0.05010 0.41800 0.69360
H30 H 0.09510 0.38940 0.72320
H31 H 0.07970 0.37270 0.65550
C35 C 0.07127(16) 0.5699(6) 0.5687(2)
H32 H 0.04270 0.57420 0.55550
H33 H 0.07970 0.47790 0.57090
H34 H 0.08350 0.61710 0.54180
C36 C 0.08582(16) 0.8789(5) 0.5952(2)
H35 H 0.06320 0.93430 0.59650
H36 H 0.08270 0.84230 0.55670
H37 H 0.10980 0.93170 0.60470
Cl2 Cl 0.00438(5) 0.2211(2) 0.34708(9)
Cl3 Cl 0.04407(6) 0.43352(19) 0.41683(10)
Cl4 Cl 0.02155(6) 0.2004(2) 0.47058(10)
Cl5 Cl 0.06354(7) 0.7556(2) 0.43220(8)
Cl6 Cl -0.01031(6) 0.8589(2) 0.36938(15)
Cl7 Cl 0.04431(7) 0.7452(3) 0.31076(9)
Cl8 Cl 0.10789(4) 0.07084(12) 0.38540(5)
C37 C 0.03796(19) 0.2607(7) 0.4120(3)
H38 H 0.06390 0.21940 0.41190
C38 C 0.0394(2) 0.8376(6) 0.3703(3)
H39 H 0.05190 0.92550 0.36900
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ir1 Cl1 2.400 1_555 1_555
P1 Ir1 2.290 1_555 1_555
P2 Ir1 2.302 1_555 1_555
C1 P1 1.822 1_555 1_555
H1 C1 0.949 1_555 1_555
C2 P2 1.808 1_555 1_555
H2 C2 0.949 1_555 1_555
C3 P1 1.812 1_555 1_555
C4 C3 1.377 1_555 1_555
H3 C4 0.949 1_555 1_555
C5 C4 1.407 1_555 1_555
H4 C5 0.950 1_555 1_555
C6 C5 1.377 1_555 1_555
H5 C6 0.951 1_555 1_555
C7 C6 1.378 1_555 1_555
H6 C7 0.948 1_555 1_555
C8 C3 1.395 1_555 1_555
H7 C8 0.951 1_555 1_555
C9 P1 1.824 1_555 1_555
C10 C9 1.413 1_555 1_555
H8 C10 0.952 1_555 1_555
C11 C10 1.389 1_555 1_555
H9 C11 0.950 1_555 1_555
C12 C11 1.392 1_555 1_555
H10 C12 0.950 1_555 1_555
C13 C12 1.373 1_555 1_555
H11 C13 0.950 1_555 1_555
C14 C9 1.387 1_555 1_555
H12 C14 0.951 1_555 1_555
C15 P2 1.823 1_555 1_555
C16 C15 1.399 1_555 1_555
H13 C16 0.952 1_555 1_555
C17 C16 1.391 1_555 1_555
H14 C17 0.951 1_555 1_555
C18 C17 1.369 1_555 1_555
H15 C18 0.951 1_555 1_555
C19 C18 1.404 1_555 1_555
H16 C19 0.950 1_555 1_555
C20 C15 1.380 1_555 1_555
H17 C20 0.950 1_555 1_555
C21 P2 1.829 1_555 1_555
C22 C21 1.401 1_555 1_555
H18 C22 0.950 1_555 1_555
C23 C22 1.398 1_555 1_555
H19 C23 0.950 1_555 1_555
C24 C23 1.389 1_555 1_555
H20 C24 0.950 1_555 1_555
C25 C24 1.407 1_555 1_555
H21 C25 0.949 1_555 1_555
C26 C21 1.394 1_555 1_555
H22 C26 0.950 1_555 1_555
C27 Ir1 2.264 1_555 1_555
C28 Ir1 2.273 1_555 1_555
C29 Ir1 2.202 1_555 1_555
C30 Ir1 2.244 1_555 1_555
C31 Ir1 2.220 1_555 1_555
C32 C27 1.480 1_555 1_555
H23 C32 0.979 1_555 1_555
H24 C32 0.981 1_555 1_555
H25 C32 0.980 1_555 1_555
C33 C28 1.437 1_555 1_555
H26 C33 0.982 1_555 1_555
H27 C33 0.979 1_555 1_555
H28 C33 0.979 1_555 1_555
C34 C29 1.508 1_555 1_555
H29 C34 0.980 1_555 1_555
H30 C34 0.980 1_555 1_555
H31 C34 0.979 1_555 1_555
C35 C30 1.495 1_555 1_555
H32 C35 0.978 1_555 1_555
H33 C35 0.981 1_555 1_555
H34 C35 0.979 1_555 1_555
C36 C31 1.504 1_555 1_555
H35 C36 0.979 1_555 1_555
H36 C36 0.979 1_555 1_555
H37 C36 0.979 1_555 1_555
Cl2 C37 1.769 1_555 1_555
Cl3 C37 1.774 1_555 1_555
Cl4 C37 1.749 1_555 1_555
Cl5 C38 1.744 1_555 1_555
Cl6 C38 1.750 1_555 1_555
Cl7 C38 1.753 1_555 1_555
C37 H38 1.002 1_555 1_555
C38 H39 1.001 1_555 1_555
C1 C2 1.319 1_555 1_555
C7 C8 1.391 1_555 1_555
C13 C14 1.393 1_555 1_555
C19 C20 1.402 1_555 1_555
C25 C26 1.389 1_555 1_555
C27 C28 1.417 1_555 1_555
C27 C31 1.458 1_555 1_555
C28 C29 1.450 1_555 1_555
C29 C30 1.437 1_555 1_555
C30 C31 1.429 1_555 1_555
#END

data_CSD_CIF_ULERAE01
_audit_creation_date 2004-01-28
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ULERAE01
_database_code_depnum_ccdc_archive 'CCDC 205717'
_chemical_formula_sum 'C6 H9 Cl1 N2 O3 S1'
_chemical_formula_moiety
;
C6 H9 N2 O3 S1 1+,Cl1 1-
;
_journal_coden_Cambridge 10
_journal_volume 86
_journal_year 2003
_journal_page_first 3037
_journal_name_full 'Helv.Chim.Acta '
loop_
_publ_author_name
"J.M.Rubin-Preminger"
"J.Bernstein"
_chemical_name_systematic
;
2,4-Diaminobenzenesulfonic acid hydrochloride
;
_chemical_melting_point ?
_cell_volume   1741.582
_exptl_crystal_colour 'brown'
_exptl_crystal_density_diffrn 1.714
_exptl_special_details
;
Decomposes above 563.15K
orthorhombic polymorph

;
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 295
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.04
_refine_ls_wR_factor_gt 0.04
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,y,1/2-z
3 x,1/2-y,1/2+z
4 1/2-x,1/2+y,z
5 -x,-y,-z
6 -1/2-x,-y,-1/2+z
7 -x,-1/2+y,-1/2-z
8 -1/2+x,-1/2-y,-z
_cell_length_a 13.4481(14)
_cell_length_b 7.8085(9)
_cell_length_c 16.585(2)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.15263(9) 0.20819(16) 1.05480(7)
Cl1 Cl 0.53773(10) 0.83503(18) 0.80367(7)
O1 O 0.0956(3) 0.0542(4) 1.0726(2)
O2 O 0.0875(3) 0.3498(4) 1.0353(2)
C1 C 0.1996(4) 0.0661(7) 0.8251(3)
N1 N 0.3880(3) 0.2124(6) 1.0182(3)
O3 O 0.2256(3) 0.2453(6) 1.1162(2)
C2 C 0.3203(3) 0.1643(6) 0.9532(3)
N2 N 0.3485(4) 0.0164(6) 0.7426(3)
C3 C 0.3014(4) 0.0667(6) 0.8178(3)
C4 C 0.1584(4) 0.1132(7) 0.8984(3)
C5 C 0.3622(4) 0.1173(6) 0.8803(3)
C6 C 0.2180(3) 0.1597(6) 0.9630(3)
H1 H 0.313(4) -0.037(7) 0.714(3)
H2 H 0.158(3) 0.029(6) 0.779(3)
H3 H 0.412(7) -0.063(12) 0.754(5)
H4 H 0.377(4) 0.117(8) 0.716(3)
H5 H 0.433(4) 0.116(5) 0.870(3)
H6 H 0.379(4) 0.323(7) 1.037(4)
H7 H 0.453(5) 0.206(7) 1.000(3)
H8 H 0.087(4) 0.114(6) 0.902(3)
H9 H 0.379(5) 0.143(9) 1.068(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 O1 1.456 1_555 1_555
O2 S1 1.447 1_555 1_555
C1 C3 1.374 1_555 1_555
N1 C2 1.460 1_555 1_555
O3 S1 1.444 1_555 1_555
C2 C5 1.383 1_555 1_555
N2 C3 1.453 1_555 1_555
C3 C5 1.378 1_555 1_555
C4 C1 1.386 1_555 1_555
C5 H5 0.967 1_555 1_555
C6 S1 1.798 1_555 1_555
H1 N2 0.792 1_555 1_555
H2 C1 0.991 1_555 1_555
H3 N2 1.072 1_555 1_555
H4 N2 0.979 1_555 1_555
H6 N1 0.926 1_555 1_555
H7 N1 0.926 1_555 1_555
H8 C4 0.962 1_555 1_555
H9 N1 0.995 1_555 1_555
C2 C6 1.386 1_555 1_555
C4 C6 1.386 1_555 1_555
#END

data_CSD_CIF_UPIVUM
_audit_creation_date 2016-06-07
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD UPIVUM
_database_code_depnum_ccdc_archive 'CCDC 1455751'
_chemical_formula_sum 'C19 H14 Cl1 N1 O2'
_chemical_formula_moiety
;
C19 H14 N1 O2 1+,Cl1 1-
;
_journal_coden_Cambridge 35
_journal_volume 81
_journal_year 2016
_journal_page_first 4202
_journal_name_full 'J.Org.Chem. '
loop_
_publ_author_name
"A.Schmidt"
"S.Batsyts"
"A.Smeyanov"
"T.Freese"
"E.G.Hubner"
"M.Nieger"
_chemical_name_systematic
;
3-(3-hydroxy-1-oxo-1H-inden-2-yl)-1-methylquinolinium chloride
;
_cell_volume   1446.275
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 1.487
_exptl_crystal_description 'plates'
_diffrn_ambient_temperature 123
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0489
_refine_ls_wR_factor_gt 0.0489
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 10.2551(4)
_cell_length_b 6.3701(2)
_cell_length_c 22.6746(8)
_cell_angle_alpha 90
_cell_angle_beta 102.474(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.24181(5) 0.38809(9) 0.11269(3)
C1 C 1.1024(2) 0.8809(4) 0.15043(11)
H1 H 1.14200 0.77370 0.17990
H2 H 1.09950 1.01540 0.17110
H3 H 1.15650 0.89570 0.12000
N1 N 0.96546(18) 0.8175(3) 0.12079(8)
C2 C 0.9153(2) 0.6433(3) 0.13961(10)
H4 H 0.96920 0.56500 0.17140
C3 C 0.7857(2) 0.5702(4) 0.11445(9)
C4 C 0.7106(2) 0.6877(4) 0.06756(10)
H5 H 0.62360 0.64150 0.04850
C5 C 0.7614(2) 0.8736(3) 0.04793(10)
C6 C 0.6847(2) 0.9983(4) 0.00132(10)
H6 H 0.59740 0.95430 -0.01810
C7 C 0.7351(2) 1.1814(4) -0.01601(10)
H7 H 0.68220 1.26540 -0.04680
C8 C 0.8657(2) 1.2457(4) 0.01183(10)
H8 H 0.90000 1.37260 -0.00080
C9 C 0.9441(2) 1.1287(4) 0.05669(10)
H9 H 1.03210 1.17300 0.07490
C10 C 0.8917(2) 0.9419(4) 0.07526(9)
C11 C 0.7351(2) 0.3810(3) 0.13805(9)
C12 C 0.8136(2) 0.2365(3) 0.18264(9)
O1 O 0.93238(16) 0.2469(3) 0.20750(7)
C13 C 0.7198(2) 0.0674(3) 0.19355(9)
C14 C 0.7439(2) -0.1082(4) 0.22931(10)
H10 H 0.83010 -0.13710 0.25320
C15 C 0.6357(2) -0.2433(4) 0.22906(10)
H11 H 0.64890 -0.36610 0.25340
C16 C 0.5100(2) -0.2018(4) 0.19415(10)
H12 H 0.43880 -0.29690 0.19440
C17 C 0.4872(2) -0.0191(4) 0.15829(10)
H13 H 0.40110 0.01140 0.13440
C18 C 0.5930(2) 0.1134(3) 0.15889(9)
C19 C 0.6051(2) 0.3114(3) 0.12568(9)
O2 O 0.50475(16) 0.4028(3) 0.08898(8)
H14 H 0.425(2) 0.381(5) 0.0950(14)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 H1 0.980 1_555 1_555
H2 C1 0.980 1_555 1_555
H3 C1 0.979 1_555 1_555
N1 C1 1.476 1_555 1_555
C2 N1 1.332 1_555 1_555
H4 C2 0.950 1_555 1_555
C3 C2 1.408 1_555 1_555
C4 C3 1.389 1_555 1_555
H5 C4 0.950 1_555 1_555
C5 C4 1.404 1_555 1_555
C6 C5 1.417 1_555 1_555
H6 C6 0.951 1_555 1_555
C7 C6 1.367 1_555 1_555
H7 C7 0.951 1_555 1_555
C8 C7 1.412 1_555 1_555
H8 C8 0.950 1_555 1_555
C9 C8 1.372 1_555 1_555
H9 C9 0.951 1_555 1_555
C10 N1 1.389 1_555 1_555
C11 C3 1.459 1_555 1_555
C12 C11 1.472 1_555 1_555
O1 C12 1.229 1_555 1_555
C13 C12 1.500 1_555 1_555
C14 C13 1.372 1_555 1_555
H10 C14 0.950 1_555 1_555
C15 C14 1.403 1_555 1_555
H11 C15 0.950 1_555 1_555
C16 C15 1.385 1_555 1_555
H12 C16 0.950 1_555 1_555
C17 C16 1.410 1_555 1_555
H13 C17 0.951 1_555 1_555
C18 C13 1.397 1_555 1_555
C19 C11 1.375 1_555 1_555
O2 C19 1.312 1_555 1_555
H14 O2 0.869 1_555 1_555
C5 C10 1.415 1_555 1_555
C9 C10 1.407 1_555 1_555
C17 C18 1.372 1_555 1_555
C18 C19 1.488 1_555 1_555
#END

data_CSD_CIF_VAMZEO
_audit_creation_date 1990-01-09
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD VAMZEO
_chemical_formula_sum 'C10 H4 Cl1 Se4'
_chemical_formula_moiety
;
C10 H4 Se4 1+,Cl1 1-
;
_journal_coden_Cambridge 9
_journal_volume 28
_journal_year 1989
_journal_page_first 1579
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"L.A.Acampora"
"B.S.Elman"
"D.J.Sandman"
"S.Jansen"
"M.T.Jones"
"R.D.Rataiczak"
"B.M.Foxman"
_chemical_name_systematic
;
1,4,5,8-Tetraselenonaphthalenium chloride
;
_cell_volume   2201.641
_exptl_crystal_colour 'green'
_exptl_crystal_density_diffrn 2.869
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.039
_refine_ls_wR_factor_gt 0.039
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'C m c a'
_symmetry_Int_Tables_number 64
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 -x,y,z
4 1/2-x,1/2+y,z
5 x,1/2-y,1/2+z
6 1/2+x,-y,1/2+z
7 -x,1/2-y,1/2+z
8 1/2-x,-y,1/2+z
9 -x,-y,-z
10 -1/2-x,-1/2-y,-z
11 x,-y,-z
12 -1/2+x,-1/2-y,-z
13 -x,-1/2+y,-1/2-z
14 -1/2-x,y,-1/2-z
15 x,-1/2+y,-1/2-z
16 -1/2+x,y,-1/2-z
_cell_length_a 19.110(4)
_cell_length_b 8.574(2)
_cell_length_c 13.437(3)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
Se 1.22
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Se1 Se 0.32820 0.67680 0.10320
Se2 Se 0.32910 0.41230 0.14460
Cl1 Cl 0.3192(2) 0.50000 0.50000
C1 C 0.4638(3) 0.8234(8) 0.0901(5)
C2 C 0.4270(3) 0.6866(8) 0.1088(6)
C3 C 0.4631(3) 0.5455(7) 0.1281(6)
C4 C 0.4270(3) 0.4034(8) 0.1444(6)
C5 C 0.4636(4) 0.2634(8) 0.1592(5)
H1 H 0.437(3) 0.925(7) 0.079(5)
H2 H 0.435(3) 0.161(7) 0.161(4)
C1B C 0.5362(3) 0.8234(8) 0.0901(5)
C3B C 0.5369(3) 0.5455(7) 0.1281(6)
C5B C 0.5364(4) 0.2634(8) 0.1592(5)
C2B C 0.5730(3) 0.6866(8) 0.1088(6)
H1B H 0.563(3) 0.925(7) 0.079(5)
C4B C 0.5730(3) 0.4034(8) 0.1444(6)
H2B H 0.565(3) 0.161(7) 0.161(4)
Se1B Se 0.67180 0.67680 0.10320
Se2B Se 0.67090 0.41230 0.14460
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Se1 Se2 2.335 1_555 1_555
Se2 C4 1.872 1_555 1_555
C1 C2 1.390 1_555 1_555
C2 Se1 1.891 1_555 1_555
C3 C2 1.417 1_555 1_555
C4 C3 1.417 1_555 1_555
C5 C4 1.403 1_555 1_555
H1 C1 1.021 1_555 1_555
H2 C5 1.034 1_555 1_555
C1B C1 1.384 1_555 1_555
C3B C3 1.410 1_555 1_555
C5B C5 1.391 1_555 1_555
C2B C1B 1.390 1_555 1_555
H1B C1B 1.021 1_555 1_555
C4B C3B 1.417 1_555 1_555
H2B C5B 1.034 1_555 1_555
Se1B C2B 1.891 1_555 1_555
Se2B C4B 1.872 1_555 1_555
C3B C2B 1.417 1_555 1_555
C5B C4B 1.403 1_555 1_555
Se1B Se2B 2.335 1_555 1_555
#END

data_CSD_CIF_VARZIY
_audit_creation_date 2004-02-10
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD VARZIY
_database_code_depnum_ccdc_archive 'CCDC 205708'
_chemical_formula_sum 'C22 H32 B1 Cl1 N6 O1 Ru1 S3'
_chemical_formula_moiety
;
C22 H30 B1 N6 Ru1 S3 1+,Cl1 1-,H2 O1
;
_journal_coden_Cambridge 155
_journal_volume 354
_journal_year 2003
_journal_page_first 61
_journal_name_full 'Inorg.Chim.Acta '
loop_
_publ_author_name
"P.J.Bailey"
"D.J.Lorono-Gonzales"
"C.McCormack"
"S.Parsons"
"M.Price"
_chemical_name_systematic
;
(η⁶-1-Isopropyl-4-methylbenzene)-(hydrogen 
tris(3-methyl-2-thioimidazolyl)borato)-ruthenium chloride monohydrate
;
_chemical_name_common
;
(eta$6!-p-Cymene)-(hydrogen tris(3-methyl-2-thioimidazolyl)borato)-ruthenium 
chloride monohydrate
;
_chemical_melting_point 453.15
_cell_volume   2713.009
_exptl_crystal_colour 'red'
_exptl_crystal_density_diffrn 1.567
_exptl_special_details
;
Melts with decomposition.

;
_exptl_crystal_description 'block'
_exptl_crystal_preparation 'pentane/dichloromethane'
_diffrn_ambient_temperature 150
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0416
_refine_ls_wR_factor_gt 0.0416
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,1/2+z
3 -x,-y,-z
4 -1/2-x,-1/2+y,-1/2-z
_cell_length_a 12.2085(7)
_cell_length_b 10.0799(6)
_cell_length_c 22.3665(13)
_cell_angle_alpha 90
_cell_angle_beta 99.709(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
Cl 0.99
N 0.68
O 0.68
Ru 1.40
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ru1 Ru 0.478860(18) 0.69111(2) 0.336495(10)
O1 O -0.0302(3) 0.1805(3) 0.52364(15)
Cl1 Cl 0.20587(7) 0.05125(8) 0.51923(4)
S1 S 0.66143(6) 0.61669(7) 0.32316(3)
S2 S 0.47827(7) 0.53424(7) 0.41675(3)
S3 S 0.39084(6) 0.53883(7) 0.25928(3)
N1 N 0.6660(2) 0.3593(2) 0.36862(11)
N2 N 0.7946(2) 0.4904(2) 0.41442(11)
N3 N 0.4606(2) 0.2952(2) 0.35393(11)
N4 N 0.3372(2) 0.3282(2) 0.41225(12)
N5 N 0.5575(2) 0.3515(2) 0.26164(11)
N6 N 0.5243(2) 0.4668(3) 0.17837(11)
B1 B 0.5685(3) 0.2929(3) 0.32618(15)
C1 C 0.7054(2) 0.4840(3) 0.36985(13)
C2 C 0.7313(3) 0.2876(3) 0.41353(13)
H1 H 0.72140 0.19690 0.42290
C3 C 0.8112(3) 0.3679(3) 0.44174(13)
H2 H 0.86840 0.34480 0.47440
C4 C 0.8675(3) 0.6046(3) 0.42843(14)
H3 H 0.92590 0.58340 0.46280
H4 H 0.82420 0.68050 0.43890
H5 H 0.90150 0.62680 0.39300
C5 C 0.4253(2) 0.3826(3) 0.39206(13)
C6 C 0.3917(3) 0.1855(3) 0.35055(15)
H6 H 0.39700 0.10910 0.32640
C7 C 0.3168(3) 0.2042(3) 0.38658(15)
H7 H 0.26020 0.14400 0.39330
C8 C 0.2764(3) 0.3869(3) 0.45621(15)
H8 H 0.21650 0.32700 0.46300
H9 H 0.24460 0.47200 0.44070
H10 H 0.32710 0.40140 0.49450
C9 C 0.4936(2) 0.4496(3) 0.23270(13)
C10 C 0.6297(3) 0.3104(3) 0.22403(14)
H11 H 0.68480 0.24350 0.23310
C11 C 0.6089(3) 0.3812(3) 0.17245(14)
H12 H 0.64570 0.37330 0.13840
C12 C 0.4743(3) 0.5572(3) 0.13067(15)
H13 H 0.51310 0.54950 0.09590
H14 H 0.48040 0.64840 0.14600
H15 H 0.39580 0.53440 0.11810
H16? H 0.41310 0.60540 0.14410
H17? H 0.44570 0.50640 0.09400
H18? H 0.53040 0.62050 0.12190
C13 C 0.4460(2) 0.8697(3) 0.27789(13)
C14 C 0.3474(3) 0.8290(3) 0.29882(14)
H19 H 0.28260 0.81120 0.26990
C15 C 0.3429(3) 0.8142(3) 0.36066(14)
H20 H 0.27570 0.78710 0.37310
C16 C 0.4388(3) 0.8398(3) 0.40473(13)
C17 C 0.5384(3) 0.8756(3) 0.38543(14)
H21 H 0.60360 0.89090 0.41430
C18 C 0.5411(3) 0.8889(3) 0.32249(13)
H22 H 0.60940 0.91150 0.31000
C19 C 0.4461(3) 0.8904(3) 0.21094(13)
H23 H 0.39400 0.82390 0.18830
C20 C 0.4007(3) 1.0292(3) 0.19204(15)
H24 H 0.40090 1.04220 0.14860
H25 H 0.44770 1.09660 0.21530
H26 H 0.32460 1.03720 0.20010
C21 C 0.5596(3) 0.8693(4) 0.19297(16)
H27 H 0.55440 0.88410 0.14930
H28 H 0.58460 0.77830 0.20290
H29 H 0.61300 0.93190 0.21520
C22 C 0.4336(3) 0.8264(3) 0.47124(14)
H30 H 0.35820 0.80090 0.47620
H31 H 0.45290 0.91140 0.49160
H32 H 0.48630 0.75820 0.48920
H33? H 0.50670 0.84610 0.49510
H34? H 0.41200 0.73560 0.47980
H35? H 0.37870 0.88880 0.48220
H36 H 0.594(3) 0.183(3) 0.3223(14)
H37 H -0.069(3) 0.142(4) 0.5127(18)
H38 H 0.032(5) 0.141(5) 0.520(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 S1 2.417 1_555 1_555
O1 H37 0.629 1_555 1_555
S1 C1 1.726 1_555 1_555
S2 Ru1 2.393 1_555 1_555
S3 Ru1 2.422 1_555 1_555
N1 B1 1.544 1_555 1_555
N2 C1 1.348 1_555 1_555
N3 B1 1.548 1_555 1_555
N4 C5 1.351 1_555 1_555
N5 B1 1.544 1_555 1_555
N6 C9 1.342 1_555 1_555
B1 H36 1.158 1_555 1_555
C1 N1 1.344 1_555 1_555
C2 N1 1.377 1_555 1_555
H1 C2 0.950 1_555 1_555
C3 N2 1.377 1_555 1_555
H2 C3 0.950 1_555 1_555
C4 N2 1.456 1_555 1_555
H3 C4 0.980 1_555 1_555
H4 C4 0.980 1_555 1_555
H5 C4 0.980 1_555 1_555
C5 S2 1.714 1_555 1_555
C6 N3 1.384 1_555 1_555
H6 C6 0.949 1_555 1_555
C7 N4 1.380 1_555 1_555
H7 C7 0.950 1_555 1_555
C8 N4 1.454 1_555 1_555
H8 C8 0.980 1_555 1_555
H9 C8 0.981 1_555 1_555
H10 C8 0.979 1_555 1_555
C9 S3 1.729 1_555 1_555
C10 N5 1.381 1_555 1_555
H11 C10 0.950 1_555 1_555
C11 N6 1.369 1_555 1_555
H12 C11 0.951 1_555 1_555
C12 N6 1.457 1_555 1_555
H13 C12 0.980 1_555 1_555
H14 C12 0.980 1_555 1_555
H15 C12 0.980 1_555 1_555
C13 Ru1 2.223 1_555 1_555
C14 Ru1 2.182 1_555 1_555
H19 C14 0.951 1_555 1_555
C15 Ru1 2.211 1_555 1_555
H20 C15 0.950 1_555 1_555
C16 Ru1 2.251 1_555 1_555
C17 Ru1 2.217 1_555 1_555
H21 C17 0.949 1_555 1_555
C18 Ru1 2.175 1_555 1_555
H22 C18 0.951 1_555 1_555
C19 C13 1.512 1_555 1_555
H23 C19 1.001 1_555 1_555
C20 C19 1.538 1_555 1_555
H24 C20 0.981 1_555 1_555
H25 C20 0.980 1_555 1_555
H26 C20 0.979 1_555 1_555
C21 C19 1.521 1_555 1_555
H27 C21 0.979 1_555 1_555
H28 C21 0.980 1_555 1_555
H29 C21 0.980 1_555 1_555
C22 C16 1.506 1_555 1_555
H30 C22 0.980 1_555 1_555
H31 C22 0.980 1_555 1_555
H32 C22 0.980 1_555 1_555
H38 O1 0.873 1_555 1_555
N3 C5 1.347 1_555 1_555
N5 C9 1.355 1_555 1_555
C2 C3 1.341 1_555 1_555
C6 C7 1.330 1_555 1_555
C10 C11 1.344 1_555 1_555
C13 C14 1.424 1_555 1_555
C13 C18 1.411 1_555 1_555
C14 C15 1.401 1_555 1_555
C15 C16 1.421 1_555 1_555
C16 C17 1.404 1_555 1_555
C17 C18 1.420 1_555 1_555
#END

data_CSD_CIF_VASTUF
_audit_creation_date 2004-02-10
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD VASTUF
_database_code_depnum_ccdc_archive 'CCDC 207925'
_chemical_formula_sum 'C20 H27 Cl1 O3 Ru1'
_chemical_formula_moiety
;
C20 H25 O2 Ru1 1+,Cl1 1-,H2 O1
;
_journal_coden_Cambridge 4
_journal_volume 125
_journal_year 2003
_journal_page_first 12143
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"Y.Yamamoto"
"T.Arakawa"
"R.Ogawa"
"K.Itoh"
_chemical_name_systematic
;
(η⁶-1,3,6,8-Tetrahydrofuro(3,4-e)(2)benzofuran)-(η⁵-pentamethyl-cyclopen
tadienyl)-ruthenium chloride monohydrate
;
_cell_volume   1859.997
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.614
_exptl_crystal_description 'plate'
_exptl_crystal_preparation 'chloroform/ether'
_diffrn_ambient_temperature 173
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0318
_refine_ls_wR_factor_gt 0.0318
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,1/2+z
3 -x,-y,-z
4 -1/2-x,-1/2+y,-1/2-z
_cell_length_a 9.3721(6)
_cell_length_b 16.7911(10)
_cell_length_c 11.9364(7)
_cell_angle_alpha 90
_cell_angle_beta 98.028(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
O 0.68
Ru 1.40
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ru1 Ru 0.335482(16) 0.223082(8) 0.611268(12)
C1 C 0.2558(2) 0.28113(11) 0.45179(19)
C2 C 0.1537(2) 0.29255(13) 0.52894(18)
C3 C 0.1028(2) 0.21506(12) 0.55809(18)
C4 C 0.1742(2) 0.15618(12) 0.49812(16)
C5 C 0.2683(2) 0.19698(12) 0.43199(16)
C6 C 0.3353(3) 0.34562(13) 0.3996(2)
H1 H 0.28060 0.36180 0.32920
H2 H 0.42750 0.32600 0.38610
H3 H 0.34850 0.39040 0.45000
C7 C 0.1052(2) 0.37122(13) 0.5686(2)
H4 H 0.18690 0.40570 0.58600
H5 H 0.05990 0.36360 0.63520
H6 H 0.03760 0.39480 0.51020
C8 C -0.0081(2) 0.19918(15) 0.63443(18)
H7 H -0.10260 0.20230 0.59160
H8 H 0.00070 0.23810 0.69390
H9 H 0.00660 0.14690 0.66660
C9 C 0.1510(3) 0.06800(12) 0.49940(19)
H10 H 0.09010 0.05230 0.43160
H11 H 0.10590 0.05390 0.56410
H12 H 0.24210 0.04130 0.50340
C10 C 0.3586(2) 0.15813(14) 0.35401(18)
H13 H 0.37660 0.10380 0.37660
H14 H 0.44850 0.18600 0.35710
H15 H 0.30870 0.15960 0.27810
C11 C 0.5706(2) 0.24266(14) 0.64411(19)
H16 H 0.63330 0.25700 0.59360
C12 C 0.5010(2) 0.30233(13) 0.70274(18)
H17 H 0.51830 0.35610 0.69140
C13 C 0.4055(2) 0.27845(11) 0.77818(18)
C14 C 0.3755(2) 0.19693(12) 0.79639(16)
C15 C 0.4446(2) 0.13825(11) 0.73910(17)
C16 C 0.5425(2) 0.16156(13) 0.66410(17)
C17 C 0.3138(2) 0.32793(13) 0.84466(18)
H18 H 0.37240 0.35400 0.90750
H19 H 0.26180 0.36820 0.79700
C18 C 0.2666(2) 0.19230(14) 0.87709(18)
H20 H 0.18810 0.15690 0.84840
H21 H 0.31070 0.17320 0.95060
C19 C 0.5951(3) 0.08726(14) 0.6134(2)
H22 H 0.59450 0.09340 0.53250
H23 H 0.69200 0.07420 0.64810
C20 C 0.4363(3) 0.04888(13) 0.7373(2)
H24 H 0.49270 0.02630 0.80400
H25 H 0.33730 0.03100 0.73350
Cl1 Cl 0.43516(8) 0.50598(3) 0.70008(6)
O1 O 0.2158(2) 0.27258(10) 0.88475(16)
O2 O 0.4951(2) 0.02718(10) 0.63674(16)
O3 O 0.1921(3) 0.05891(15) 0.0628(3)
H26 H 0.155(4) 0.042(2) 0.001(3)
H27 H 0.136(5) 0.036(3) 0.091(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 C1 2.176 1_555 1_555
C1 C2 1.431 1_555 1_555
C2 Ru1 2.182 1_555 1_555
C3 Ru1 2.189 1_555 1_555
C4 Ru1 2.191 1_555 1_555
C5 Ru1 2.189 1_555 1_555
C6 C1 1.498 1_555 1_555
H1 C6 0.960 1_555 1_555
H2 C6 0.959 1_555 1_555
H3 C6 0.960 1_555 1_555
C7 C2 1.495 1_555 1_555
H4 C7 0.959 1_555 1_555
H5 C7 0.961 1_555 1_555
H6 C7 0.960 1_555 1_555
C8 C3 1.499 1_555 1_555
H7 C8 0.960 1_555 1_555
H8 C8 0.960 1_555 1_555
H9 C8 0.960 1_555 1_555
C9 C4 1.497 1_555 1_555
H10 C9 0.960 1_555 1_555
H11 C9 0.960 1_555 1_555
H12 C9 0.960 1_555 1_555
C10 C5 1.493 1_555 1_555
H13 C10 0.960 1_555 1_555
H14 C10 0.960 1_555 1_555
H15 C10 0.960 1_555 1_555
C11 Ru1 2.208 1_555 1_555
H16 C11 0.930 1_555 1_555
C12 Ru1 2.213 1_555 1_555
H17 C12 0.931 1_555 1_555
C13 Ru1 2.213 1_555 1_555
C14 Ru1 2.233 1_555 1_555
C15 Ru1 2.229 1_555 1_555
C16 Ru1 2.211 1_555 1_555
C17 C13 1.500 1_555 1_555
H18 C17 0.970 1_555 1_555
H19 C17 0.970 1_555 1_555
C18 C14 1.500 1_555 1_555
H20 C18 0.970 1_555 1_555
H21 C18 0.971 1_555 1_555
C19 C16 1.500 1_555 1_555
H22 C19 0.970 1_555 1_555
H23 C19 0.969 1_555 1_555
C20 C15 1.503 1_555 1_555
H24 C20 0.969 1_555 1_555
H25 C20 0.970 1_555 1_555
O1 C17 1.435 1_555 1_555
O2 C19 1.431 1_555 1_555
O3 H26 0.821 1_555 1_555
H27 O3 0.766 1_555 1_555
C1 C5 1.440 1_555 1_555
C2 C3 1.445 1_555 1_555
C3 C4 1.439 1_555 1_555
C4 C5 1.437 1_555 1_555
C11 C12 1.431 1_555 1_555
C11 C16 1.414 1_555 1_555
C12 C13 1.413 1_555 1_555
C13 C14 1.420 1_555 1_555
C14 C15 1.408 1_555 1_555
C15 C16 1.423 1_555 1_555
C18 O1 1.437 1_555 1_555
C20 O2 1.436 1_555 1_555
#END

data_CSD_CIF_VEGKIC
_audit_creation_date 2006-05-24
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD VEGKIC
_database_code_depnum_ccdc_archive 'CCDC 601233'
_chemical_formula_sum 'C46 H56 Cl1 Co1 N6 O4 S4'
_chemical_formula_moiety
;
2(C8 H20 N1 1+),C30 H16 Co1 N4 O4 S4 1-,Cl1 1-
;
_journal_coeditor_code "IUCr RZ2004"
_journal_coden_Cambridge 1370
_journal_volume 62
_journal_year 2006
_journal_page_first m555
_journal_name_full 'Acta Crystallogr.,Sect.E:Struct.Rep.Online '
loop_
_publ_author_name
"M.J.Frome"
"L.E.Cooper"
"B.J.Lewis"
"M.J.Ferguson"
"C.J.A.Daley"
_chemical_name_systematic
;
bis(Tetraethylammonium) 
bis(N-(2-mercaptobenzoyl)-1,3-benzothiazole-2-carboxamidato-N,N',S)-cobalt(iii
) chloride
;
_cell_volume   4644.988
_exptl_crystal_colour 'purple'
_exptl_crystal_density_diffrn 1.401
_exptl_crystal_description 'needle'
_exptl_crystal_preparation 'diethyl ether/acetonitrile'
_diffrn_ambient_temperature 193
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0483
_refine_ls_wR_factor_gt 0.0483
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 19.807(3)
_cell_length_b 17.423(2)
_cell_length_c 13.4721(18)
_cell_angle_alpha 90
_cell_angle_beta 92.435(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
Co 1.33
N 0.68
O 0.68
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Co1 Co 0.20402(2) 0.50006(2) 0.30998(3)
S1 S 0.12003(4) 0.42437(5) 0.35459(6)
S2 S 0.34298(5) 0.62295(5) 0.11961(6)
S3 S 0.13814(4) 0.60305(5) 0.30337(6)
S4 S 0.36545(4) 0.34471(5) 0.42600(6)
O1 O 0.14560(12) 0.40873(13) 0.04277(16)
O2 O 0.22905(13) 0.53190(14) 0.01753(16)
O3 O 0.17407(14) 0.51770(14) 0.60136(17)
O4 O 0.30034(12) 0.45020(14) 0.57226(16)
N1 N 0.18485(13) 0.48959(13) 0.16694(17)
N2 N 0.27999(12) 0.56712(14) 0.26676(18)
N3 N 0.22570(13) 0.50484(14) 0.45290(18)
N4 N 0.27338(13) 0.41336(13) 0.31725(17)
C1 C 0.05512(17) 0.43366(17) 0.2638(2)
C2 C -0.01205(17) 0.42885(18) 0.2919(3)
H1 H -0.02110 0.42490 0.36040
C3 C -0.06511(19) 0.4298(2) 0.2232(3)
H2 H -0.11010 0.42710 0.24450
C4 C -0.05343(19) 0.4346(2) 0.1233(3)
H3 H -0.09010 0.43580 0.07540
C5 C 0.01232(18) 0.4376(2) 0.0939(3)
H4 H 0.02060 0.43880 0.02500
C6 C 0.06675(16) 0.43891(17) 0.1620(2)
C7 C 0.13537(17) 0.44327(17) 0.1194(2)
C8 C 0.22869(16) 0.52689(17) 0.1082(2)
C9 C 0.28082(16) 0.56905(17) 0.1700(2)
C10 C 0.37179(17) 0.64669(19) 0.2391(2)
C11 C 0.33135(16) 0.61204(17) 0.3096(2)
C12 C 0.34428(17) 0.62634(19) 0.4103(2)
H5 H 0.31730 0.60350 0.45890
C13 C 0.39688(18) 0.6741(2) 0.4378(3)
H6 H 0.40600 0.68450 0.50630
C14 C 0.43715(18) 0.7077(2) 0.3675(3)
H7 H 0.47340 0.74020 0.38890
C15 C 0.42542(18) 0.6945(2) 0.2677(3)
H8 H 0.45300 0.71740 0.21970
C16 C 0.16204(16) 0.65945(19) 0.4073(3)
C17 C 0.15956(19) 0.7388(2) 0.3968(3)
H9 H 0.15070 0.76050 0.33290
C18 C 0.1698(2) 0.7865(2) 0.4777(4)
H10 H 0.16810 0.84060 0.46880
C19 C 0.1823(2) 0.7567(2) 0.5714(3)
H11 H 0.18860 0.78980 0.62700
C20 C 0.18571(18) 0.6782(2) 0.5833(3)
H12 H 0.19390 0.65750 0.64790
C21 C 0.17727(16) 0.62851(19) 0.5022(2)
C22 C 0.18981(17) 0.54631(19) 0.5239(2)
C23 C 0.27412(16) 0.45644(18) 0.4883(2)
C24 C 0.30041(16) 0.40839(17) 0.4070(2)
C25 C 0.35795(15) 0.32066(17) 0.3015(2)
C26 C 0.30645(15) 0.36384(17) 0.2532(2)
C27 C 0.29327(17) 0.35373(18) 0.1516(2)
H13 H 0.25810 0.38150 0.11750
C28 C 0.33235(18) 0.3026(2) 0.1022(2)
H14 H 0.32490 0.29640 0.03260
C29 C 0.38288(18) 0.2594(2) 0.1514(3)
H15 H 0.40870 0.22410 0.11490
C30 C 0.39562(17) 0.26708(19) 0.2510(3)
H16 H 0.42920 0.23680 0.28490
Cl1 Cl 0.48949(5) 0.17847(6) 0.44572(6)
N5 N 0.41209(14) -0.02729(15) 0.29028(19)
C31 C 0.35846(19) -0.0794(2) 0.2425(3)
H17 H 0.38010 -0.11270 0.19340
H18 H 0.32470 -0.04710 0.20570
C32 C 0.3217(2) -0.1302(2) 0.3143(3)
H19 H 0.28930 -0.16290 0.27710
H20 H 0.29750 -0.09800 0.36080
H21 H 0.35450 -0.16250 0.35140
C33 C 0.47098(19) -0.0764(2) 0.3281(3)
H22 H 0.45660 -0.10610 0.38620
H23 H 0.48200 -0.11350 0.27560
C34 C 0.5343(2) -0.0323(2) 0.3581(3)
H24 H 0.56940 -0.06830 0.38190
H25 H 0.52440 0.00380 0.41130
H26 H 0.55000 -0.00400 0.30070
C35 C 0.3844(2) 0.0158(2) 0.3774(3)
H27 H 0.37330 -0.02180 0.42930
H28 H 0.42040 0.04980 0.40570
C36 C 0.3229(2) 0.0635(3) 0.3534(3)
H29 H 0.30760 0.08740 0.41430
H30 H 0.28700 0.03080 0.32450
H31 H 0.33400 0.10360 0.30570
C37 C 0.43426(19) 0.0310(2) 0.2155(2)
H32 H 0.46640 0.06690 0.24950
H33 H 0.39430 0.06120 0.19230
C38 C 0.4673(2) -0.0016(3) 0.1259(3)
H34 H 0.47930 0.04030 0.08140
H35 H 0.43590 -0.03670 0.09070
H36 H 0.50830 -0.02970 0.14740
N6 N 0.09284(14) 0.18072(14) 0.21812(19)
C39 C 0.0547(2) 0.1183(2) 0.1600(3)
H37 H 0.08780 0.07990 0.13820
H38 H 0.02420 0.09200 0.20550
C40 C 0.0133(2) 0.1448(3) 0.0703(3)
H39 H -0.00980 0.10070 0.03900
H40 H 0.04300 0.16860 0.02270
H41 H -0.02020 0.18240 0.09060
C41 C 0.0434(2) 0.2319(2) 0.2694(3)
H42 H 0.00980 0.25110 0.21890
H43 H 0.06840 0.27700 0.29660
C42 C 0.0056(2) 0.1951(3) 0.3532(3)
H44 H -0.02510 0.23280 0.38100
H45 H 0.03800 0.17760 0.40530
H46 H -0.02060 0.15120 0.32720
C43 C 0.1402(2) 0.1411(2) 0.2919(3)
H47 H 0.16910 0.10530 0.25570
H48 H 0.11320 0.11030 0.33760
C44 C 0.1852(2) 0.1958(3) 0.3529(3)
H49 H 0.21450 0.16630 0.39930
H50 H 0.15700 0.23080 0.39030
H51 H 0.21310 0.22560 0.30850
C45 C 0.1316(2) 0.2313(2) 0.1501(3)
H52 H 0.15470 0.27180 0.19020
H53 H 0.09920 0.25680 0.10280
C46 C 0.1837(2) 0.1889(2) 0.0915(3)
H54 H 0.20630 0.22510 0.04830
H55 H 0.16130 0.14900 0.05080
H56 H 0.21720 0.16520 0.13750
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Co1 S1 2.225 1_555 1_555
S1 C1 1.744 1_555 1_555
S2 C9 1.712 1_555 1_555
S3 Co1 2.218 1_555 1_555
S4 C24 1.711 1_555 1_555
O1 C7 1.219 1_555 1_555
O2 C8 1.225 1_555 1_555
O3 C22 1.209 1_555 1_555
O4 C23 1.229 1_555 1_555
N1 Co1 1.957 1_555 1_555
N2 Co1 2.011 1_555 1_555
N3 Co1 1.957 1_555 1_555
N4 Co1 2.041 1_555 1_555
C1 C2 1.401 1_555 1_555
C2 H1 0.950 1_555 1_555
C3 C2 1.371 1_555 1_555
H2 C3 0.949 1_555 1_555
C4 C3 1.378 1_555 1_555
H3 C4 0.951 1_555 1_555
C5 C4 1.378 1_555 1_555
H4 C5 0.950 1_555 1_555
C6 C1 1.403 1_555 1_555
C7 N1 1.403 1_555 1_555
C8 N1 1.364 1_555 1_555
C9 N2 1.305 1_555 1_555
C10 S2 1.735 1_555 1_555
C11 N2 1.389 1_555 1_555
C12 C11 1.392 1_555 1_555
H5 C12 0.950 1_555 1_555
C13 C12 1.372 1_555 1_555
H6 C13 0.950 1_555 1_555
C14 C13 1.393 1_555 1_555
H7 C14 0.950 1_555 1_555
C15 C10 1.391 1_555 1_555
H8 C15 0.952 1_555 1_555
C16 S3 1.759 1_555 1_555
C17 C16 1.390 1_555 1_555
H9 C17 0.950 1_555 1_555
C18 C17 1.379 1_555 1_555
H10 C18 0.951 1_555 1_555
C19 C18 1.378 1_555 1_555
H11 C19 0.949 1_555 1_555
C20 C19 1.378 1_555 1_555
H12 C20 0.950 1_555 1_555
C21 C16 1.408 1_555 1_555
C22 N3 1.414 1_555 1_555
C23 N3 1.349 1_555 1_555
C24 N4 1.304 1_555 1_555
C25 S4 1.729 1_555 1_555
C26 N4 1.402 1_555 1_555
C27 C26 1.394 1_555 1_555
H13 C27 0.950 1_555 1_555
C28 C27 1.371 1_555 1_555
H14 C28 0.949 1_555 1_555
C29 C28 1.397 1_555 1_555
H15 C29 0.950 1_555 1_555
C30 C25 1.391 1_555 1_555
H16 C30 0.951 1_555 1_555
N5 C31 1.520 1_555 1_555
C31 H17 0.991 1_555 1_555
H18 C31 0.991 1_555 1_555
C32 C31 1.520 1_555 1_555
H19 C32 0.980 1_555 1_555
H20 C32 0.981 1_555 1_555
H21 C32 0.980 1_555 1_555
C33 N5 1.517 1_555 1_555
H22 C33 0.990 1_555 1_555
H23 C33 0.989 1_555 1_555
C34 C33 1.511 1_555 1_555
H24 C34 0.980 1_555 1_555
H25 C34 0.980 1_555 1_555
H26 C34 0.979 1_555 1_555
C35 N5 1.515 1_555 1_555
H27 C35 0.990 1_555 1_555
H28 C35 0.991 1_555 1_555
C36 C35 1.499 1_555 1_555
H29 C36 0.980 1_555 1_555
H30 C36 0.979 1_555 1_555
H31 C36 0.981 1_555 1_555
C37 N5 1.509 1_555 1_555
H32 C37 0.991 1_555 1_555
H33 C37 0.990 1_555 1_555
C38 C37 1.508 1_555 1_555
H34 C38 0.980 1_555 1_555
H35 C38 0.980 1_555 1_555
H36 C38 0.981 1_555 1_555
N6 C39 1.522 1_555 1_555
C39 H37 0.990 1_555 1_555
H38 C39 0.991 1_555 1_555
C40 C39 1.504 1_555 1_555
H39 C40 0.980 1_555 1_555
H40 C40 0.980 1_555 1_555
H41 C40 0.980 1_555 1_555
C41 N6 1.513 1_555 1_555
H42 C41 0.990 1_555 1_555
H43 C41 0.991 1_555 1_555
C42 C41 1.523 1_555 1_555
H44 C42 0.980 1_555 1_555
H45 C42 0.979 1_555 1_555
H46 C42 0.981 1_555 1_555
C43 N6 1.505 1_555 1_555
H47 C43 0.989 1_555 1_555
H48 C43 0.990 1_555 1_555
C44 C43 1.522 1_555 1_555
H49 C44 0.980 1_555 1_555
H50 C44 0.981 1_555 1_555
H51 C44 0.980 1_555 1_555
C45 N6 1.505 1_555 1_555
H52 C45 0.989 1_555 1_555
H53 C45 0.990 1_555 1_555
C46 C45 1.518 1_555 1_555
H54 C46 0.979 1_555 1_555
H55 C46 0.980 1_555 1_555
H56 C46 0.980 1_555 1_555
C5 C6 1.386 1_555 1_555
C6 C7 1.500 1_555 1_555
C8 C9 1.492 1_555 1_555
C10 C11 1.405 1_555 1_555
C14 C15 1.374 1_555 1_555
C20 C21 1.398 1_555 1_555
C21 C22 1.481 1_555 1_555
C23 C24 1.490 1_555 1_555
C25 C26 1.405 1_555 1_555
C29 C30 1.361 1_555 1_555
#END

data_CSD_CIF_VERXEX
_audit_creation_date 2013-04-24
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD VERXEX
_database_code_depnum_ccdc_archive 'CCDC 890980'
_chemical_formula_sum 'C51.5 H65 Cl4 Dy3 N7 O25.5'
_chemical_formula_moiety
;
C49 H54 Cl2 Dy3 N6 O22 2+,2(Cl1 1-),0.5(C1 H4 O1),C2 H3 N1,3(H2 O1)
;
_journal_coden_Cambridge 9
_journal_volume 51
_journal_year 2012
_journal_page_first 13264
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"Shufang Xue"
"Xiao-Hua Chen"
"Lang Zhao"
"Yun-Nan Guo"
"Jinkui Tang"
_chemical_name_systematic
;
bis(μ₃-hydroxo)-tris(μ₂-2-hydroxy-N'-(4-hydroxy-3-methoxybenzylidene)-3-
methoxybenzohydrazide)-(formato-O)-triaqua-dichloro-tri-dysprosium dichloride 
methanol acetonitrile solvate trihydrate
;
_cell_volume  11428.396
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.591
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 191
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0443
_refine_ls_wR_factor_gt 0.0443
_symmetry_cell_setting hexagonal
_symmetry_space_group_name_H-M 'P 65'
_symmetry_Int_Tables_number 170
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,2/3+z
3 -x+y,-x,1/3+z
4 -x,-y,1/2+z
5 y,-x+y,1/6+z
6 x-y,x,5/6+z
_cell_length_a 22.759(3)
_cell_length_b 22.759(3)
_cell_length_c 25.477(5)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
Dy 1.52
N 0.64
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Dy1 Dy 0.42264(2) 0.82735(2) 0.073018(17)
Dy2 Dy 0.50580(2) 0.73228(2) 0.059572(17)
Dy3 Dy 0.32777(2) 0.64888(2) 0.06499(2)
Cl1 Cl 0.53725(13) 0.72837(13) -0.04258(11)
Cl2 Cl 0.44617(14) 0.86458(14) 0.17556(12)
Cl3 Cl 0.41830(16) 0.67040(15) 0.23311(13)
Cl4 Cl 0.38324(17) 0.97014(16) -0.05261(18)
N1 N 0.5742(4) 1.0485(4) 0.0823(3)
H1 H 0.61540 1.07760 0.09030
N2 N 0.5276(4) 1.0698(4) 0.0728(3)
N3 N 0.1106(4) 0.5751(4) 0.1044(4)
H2 H 0.07990 0.58620 0.10860
N4 N 0.0952(4) 0.5081(4) 0.1107(4)
N5 N 0.5763(4) 0.5813(4) 0.0511(4)
H3 H 0.56860 0.54360 0.03740
N6 N 0.6392(5) 0.6261(5) 0.0712(4)
C1 C 0.6070(5) 0.9636(5) 0.0886(4)
C2 C 0.5937(4) 0.8992(4) 0.0777(4)
C3 C 0.6450(5) 0.8816(4) 0.0814(4)
C4 C 0.7087(5) 0.9286(5) 0.0974(5)
H4 H 0.74260 0.91720 0.09970
C5 C 0.7228(5) 0.9956(5) 0.1106(5)
H5 H 0.76570 1.02800 0.12210
C6 C 0.6735(5) 1.0111(4) 0.1060(4)
H6 H 0.68320 1.05470 0.11460
C7 C 0.5548(4) 0.9833(4) 0.0789(4)
C8 C 0.5529(5) 1.1337(5) 0.0719(4)
H7 H 0.59950 1.16100 0.07690
C9 C 0.5118(5) 1.1669(5) 0.0633(4)
C10 C 0.4407(6) 1.1274(5) 0.0588(5)
H8 H 0.41840 1.08020 0.06050
C11 C 0.4062(6) 1.1618(6) 0.0518(5)
C12 C 0.4399(6) 1.2329(6) 0.0469(5)
C13 C 0.5072(7) 1.2683(6) 0.0480(6)
H9 H 0.52940 1.31500 0.04290
C14 C 0.5448(6) 1.2367(5) 0.0566(5)
H10 H 0.59190 1.26210 0.05790
C15 C 0.6807(5) 0.8040(5) 0.0571(6)
H11 H 0.72320 0.84500 0.06240
H12 H 0.67890 0.78800 0.02190
H13 H 0.67670 0.77010 0.08150
C16 C 0.3024(8) 1.0669(10) 0.0575(13)
H14 H 0.25490 1.05150 0.05430
H15 H 0.31180 1.05740 0.09230
H16 H 0.31510 1.04380 0.03230
C17 C 0.1881(4) 0.6924(5) 0.0842(4)
C18 C 0.2551(5) 0.7451(5) 0.0817(5)
C19 C 0.2678(5) 0.8120(5) 0.0810(5)
C20 C 0.1368(6) 0.7065(6) 0.0797(6)
H17 H 0.09250 0.67060 0.07780
C21 C 0.1481(5) 0.7726(6) 0.0779(6)
H18 H 0.11210 0.78100 0.07740
C22 C 0.2152(5) 0.8257(5) 0.0769(6)
H19 H 0.22460 0.87020 0.07350
C23 C 0.1747(6) 0.6224(5) 0.0916(4)
C24 C 0.0343(5) 0.4648(6) 0.1169(4)
H20 H 0.00290 0.47960 0.11760
C25 C 0.0091(5) 0.3922(5) 0.1230(4)
C26 C 0.0569(6) 0.3705(6) 0.1347(5)
H21 H 0.10230 0.40200 0.14080
C27 C 0.0340(7) 0.3014(7) 0.1367(6)
C28 C -0.0354(8) 0.2541(6) 0.1323(6)
C29 C -0.0803(7) 0.2759(6) 0.1207(5)
H22 H -0.12580 0.24460 0.11470
C30 C -0.0581(6) 0.3428(6) 0.1180(5)
H23 H -0.08990 0.35650 0.11250
C31 C 0.3507(5) 0.9302(5) 0.0907(6)
H24 H 0.30940 0.93140 0.09460
H25 H 0.37500 0.95630 0.06050
H26 H 0.37830 0.94890 0.12150
C32 C 0.1420(7) 0.3251(10) 0.1718(10)
H27 H 0.16870 0.30370 0.17730
H28 H 0.13760 0.34380 0.20440
H29 H 0.16380 0.36070 0.14640
C33 C 0.4579(5) 0.5461(5) 0.0424(4)
C34 C 0.4039(5) 0.5617(5) 0.0452(4)
C35 C 0.3375(5) 0.5083(5) 0.0382(4)
C36 C 0.3211(6) 0.4424(6) 0.0310(5)
H30 H 0.27620 0.40820 0.02740
C37 C 0.3738(6) 0.4278(6) 0.0291(5)
H31 H 0.36410 0.38340 0.02410
C38 C 0.4373(6) 0.4767(5) 0.0345(5)
H32 H 0.47100 0.46490 0.03300
C39 C 0.5275(5) 0.5970(5) 0.0531(4)
C40 C 0.6829(8) 0.6070(9) 0.0679(8)
H33 H 0.67040 0.56520 0.05280
C41 C 0.7523(10) 0.649(1) 0.0872(8)
C42 C 0.7763(14) 0.711(1) 0.1093(8)
H34 H 0.74590 0.72700 0.11010
C43 C 0.8387(12) 0.7536(18) 0.1306(10)
C44 C 0.8913(15) 0.7419(12) 0.1298(14)
C45 C 0.8664(9) 0.6762(10) 0.1164(8)
H35 H 0.89220 0.65620 0.12460
C46 C 0.8054(13) 0.637(2) 0.0914(19)
H36 H 0.79940 0.59750 0.07550
C47 C 0.2191(6) 0.4793(6) 0.0303(5)
H37 H 0.21660 0.43750 0.01990
H38 H 0.20170 0.49480 0.00260
H39 H 0.19260 0.47190 0.06140
C48 C 0.850(5) 0.869(4) 0.174(3)
H40 H 0.89030 0.91260 0.17480
H41 H 0.83490 0.85310 0.20860
H42 H 0.81490 0.87300 0.15540
C49 C 0.2666(9) 0.5296(9) 0.1660(8)
O1 O 0.4947(3) 0.9411(3) 0.0665(3)
O2 O 0.5311(3) 0.8447(3) 0.0651(3)
O3 O 0.6275(3) 0.8170(3) 0.0648(3)
O4 O 0.3360(4) 1.1298(5) 0.0493(5)
O5 O 0.4014(5) 1.2643(5) 0.0406(4)
H43 H 0.42660 1.30540 0.03840
O6 O 0.2172(3) 0.6042(4) 0.0873(3)
O7 O 0.3105(3) 0.7381(3) 0.0828(3)
O8 O 0.3350(3) 0.8610(3) 0.0840(3)
O9 O 0.0733(6) 0.2739(5) 0.1524(5)
O10 O -0.0550(5) 0.1872(4) 0.1343(5)
H44 H -0.09640 0.16450 0.13120
O11 O 0.5448(4) 0.6582(3) 0.0663(4)
O12 O 0.4136(3) 0.6239(3) 0.0511(3)
O13 O 0.2901(4) 0.5305(3) 0.0407(3)
O14 O 0.864(3) 0.820(2) 0.1452(18)
O15 O 0.9532(15) 0.7773(12) 0.1530(13)
H45 H 0.97570 0.75930 0.14630
O16 O 0.2730(4) 0.6374(4) -0.0163(3)
O17 O 0.3198(4) 0.5946(4) 0.1462(3)
O18 O 0.4167(3) 0.7408(3) 0.0186(3)
O19 O 0.5412(4) 0.7356(4) 0.1494(3)
O20 O 0.4054(4) 0.8561(3) -0.0129(3)
O21 O 0.4213(3) 0.7318(3) 0.1128(3)
O22 O 0.2088(15) 0.4877(15) 0.1656(13)
O23 O 0.6315(5) 0.6977(5) 0.1689(4)
O24 O 0.1444(6) 0.5599(6) -0.0369(5)
O25 O 0.2599(12) 1.2229(13) 0.0225(11)
N7 N 0.5259(12) 0.5128(11) 0.1697(10)
C50 C 0.4877(10) 0.5178(10) 0.1719(9)
C51 C 0.4367(11) 0.5386(11) 0.1796(11)
H46 H 0.39320 0.50280 0.16830
H47 H 0.44900 0.57870 0.15950
H48 H 0.43460 0.54780 0.21610
C52 C 0.0879(12) 0.3270(12) -0.0029(11)
O26 O 0.0500(11) 0.3626(12) -0.012(1)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Dy1 Cl2 2.716 1_555 1_555
Dy2 Cl1 2.712 1_555 1_555
Dy3 O6 2.265 1_555 1_555
N1 H1 0.859 1_555 1_555
N2 N1 1.390 1_555 1_555
N3 H2 0.860 1_555 1_555
N4 N3 1.393 1_555 1_555
N5 H3 0.859 1_555 1_555
N6 N5 1.375 1_555 1_555
C1 C2 1.369 1_555 1_555
C2 C3 1.414 1_555 1_555
C3 C4 1.364 1_555 1_555
C4 H4 0.931 1_555 1_555
C5 C4 1.432 1_555 1_555
H5 C5 0.929 1_555 1_555
C6 C1 1.421 1_555 1_555
H6 C6 0.929 1_555 1_555
C7 N1 1.323 1_555 1_555
C8 N2 1.269 1_555 1_555
H7 C8 0.932 1_555 1_555
C9 C8 1.483 1_555 1_555
C10 C9 1.409 1_555 1_555
H8 C10 0.932 1_555 1_555
C11 C10 1.370 1_555 1_555
C12 C11 1.408 1_555 1_555
C13 C12 1.327 1_555 1_555
H9 C13 0.930 1_555 1_555
C14 C9 1.387 1_555 1_555
H10 C14 0.930 1_555 1_555
C15 H11 0.960 1_555 1_555
H12 C15 0.961 1_555 1_555
H13 C15 0.959 1_555 1_555
C16 H14 0.959 1_555 1_555
H15 C16 0.962 1_555 1_555
H16 C16 0.961 1_555 1_555
C17 C18 1.392 1_555 1_555
C18 C19 1.401 1_555 1_555
C19 C22 1.384 1_555 1_555
C20 C17 1.362 1_555 1_555
H17 C20 0.929 1_555 1_555
C21 C20 1.394 1_555 1_555
H18 C21 0.930 1_555 1_555
C22 C21 1.396 1_555 1_555
H19 C22 0.929 1_555 1_555
C23 N3 1.350 1_555 1_555
C24 N4 1.246 1_555 1_555
H20 C24 0.930 1_555 1_555
C25 C24 1.461 1_555 1_555
C26 C25 1.433 1_555 1_555
H21 C26 0.930 1_555 1_555
C27 C26 1.388 1_555 1_555
C28 C27 1.402 1_555 1_555
C29 C28 1.373 1_555 1_555
H22 C29 0.930 1_555 1_555
C30 C25 1.378 1_555 1_555
H23 C30 0.931 1_555 1_555
C31 H24 0.959 1_555 1_555
H25 C31 0.960 1_555 1_555
H26 C31 0.961 1_555 1_555
C32 H27 0.960 1_555 1_555
H28 C32 0.961 1_555 1_555
H29 C32 0.959 1_555 1_555
C33 C34 1.441 1_555 1_555
C34 C35 1.399 1_555 1_555
C35 C36 1.365 1_555 1_555
C36 H30 0.929 1_555 1_555
C37 C36 1.396 1_555 1_555
H31 C37 0.929 1_555 1_555
C38 C33 1.419 1_555 1_555
H32 C38 0.932 1_555 1_555
C39 N5 1.327 1_555 1_555
C40 N6 1.272 1_555 1_555
H33 C40 0.929 1_555 1_555
C41 C40 1.463 1_555 1_555
C42 C41 1.355 1_555 1_555
H34 C42 0.929 1_555 1_555
C43 C42 1.369 1_555 1_555
C44 C43 1.350 1_555 1_555
C45 C44 1.351 1_555 1_555
H35 C45 0.929 1_555 1_555
C46 C41 1.370 1_555 1_555
H36 C46 0.932 1_555 1_555
C47 H37 0.961 1_555 1_555
H38 C47 0.959 1_555 1_555
H39 C47 0.958 1_555 1_555
C48 H40 0.957 1_555 1_555
H41 C48 0.950 1_555 1_555
H42 C48 0.971 1_555 1_555
C49 O17 1.455 1_555 1_555
O1 Dy1 2.275 1_555 1_555
O2 Dy1 2.305 1_555 1_555
O3 Dy2 2.463 1_555 1_555
O4 C11 1.387 1_555 1_555
O5 C12 1.389 1_555 1_555
H43 O5 0.819 1_555 1_555
O6 C23 1.233 1_555 1_555
O7 Dy1 2.349 1_555 1_555
O8 Dy1 2.484 1_555 1_555
O9 C27 1.383 1_555 1_555
O10 C28 1.357 1_555 1_555
H44 O10 0.821 1_555 1_555
O11 Dy2 2.271 1_555 1_555
O12 Dy2 2.315 1_555 1_555
O13 Dy3 2.463 1_555 1_555
O14 C43 1.372 1_555 1_555
O15 C44 1.359 1_555 1_555
H45 O15 0.818 1_555 1_555
O16 Dy3 2.363 1_555 1_555
O17 Dy3 2.370 1_555 1_555
O18 Dy1 2.357 1_555 1_555
O19 Dy2 2.415 1_555 1_555
O20 Dy1 2.373 1_555 1_555
O21 Dy1 2.386 1_555 1_555
O22 C49 1.177 1_555 1_555
N7 C50 0.933 1_555 1_555
C50 C51 1.469 1_555 1_555
C51 H46 0.959 1_555 1_555
H47 C51 0.958 1_555 1_555
H48 C51 0.960 1_555 1_555
C52 O26 1.467 1_555 1_555
Dy2 O2 2.329 1_555 1_555
Dy2 O18 2.373 1_555 1_555
Dy2 O21 2.349 1_555 1_555
Dy3 O7 2.298 1_555 1_555
Dy3 O12 2.318 1_555 1_555
Dy3 O18 2.374 1_555 1_555
Dy3 O21 2.358 1_555 1_555
C1 C7 1.485 1_555 1_555
C2 O2 1.380 1_555 1_555
C3 O3 1.383 1_555 1_555
C5 C6 1.339 1_555 1_555
C7 O1 1.257 1_555 1_555
C13 C14 1.383 1_555 1_555
C15 O3 1.397 1_555 1_555
C16 O4 1.258 1_555 1_555
C17 C23 1.477 1_555 1_555
C18 O7 1.348 1_555 1_555
C19 O8 1.372 1_555 1_555
C29 C30 1.345 1_555 1_555
C31 O8 1.440 1_555 1_555
C32 O9 1.492 1_555 1_555
C33 C39 1.446 1_555 1_555
C34 O12 1.328 1_555 1_555
C35 O13 1.403 1_555 1_555
C37 C38 1.318 1_555 1_555
C39 O11 1.288 1_555 1_555
C45 C46 1.375 1_555 1_555
C47 O13 1.468 1_555 1_555
C48 O14 1.496 1_555 1_555
#END

data_CSD_CIF_VIXJER
_audit_creation_date 1992-01-27
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD VIXJER
_chemical_formula_sum 'C18 H19 Cl2 N4 O0.5 Ru2'
_chemical_formula_moiety
;
C18 H18 Cl1 N4 Ru2 1+,Cl1 1-,0.5(H2 O1)
;
_journal_coden_Cambridge 36
_journal_volume 410
_journal_year 1991
_journal_page_first 73
_journal_name_full 'J.Organomet.Chem. '
loop_
_publ_author_name
"W.S.Sheldrick"
"H.-S.Hagen-Eckhard"
_chemical_name_systematic
;
bis(η⁶-Benzene)-(μ₂-chloro)-bis(μ₂-pyrazolato-N,N')-di-ruthenium(ii) 
chloride hemihydrate
;
_cell_volume   1810.752
_exptl_crystal_colour 'red'
_exptl_special_details
;
Dx given as 2.00, we calculate 2.10

;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.032
_refine_ls_wR_factor_gt 0.032
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 11.640(3)
_cell_length_b 12.086(2)
_cell_length_c 12.877(3)
_cell_angle_alpha 90
_cell_angle_beta 91.70(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
Ru 1.40
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ru1 Ru 0.1621(1) 0.1751(1) 0.0315(1)
Ru2 Ru 0.3186(1) 0.0018(1) -0.1483(1)
Cl1 Cl 0.2191(2) 0.5936(2) 0.0480(2)
Cl2 Cl 0.2421(1) -0.0071(1) 0.0225(1)
N1 N 0.1652(4) 0.0827(4) -0.1888(4)
N2 N 0.1048(4) 0.1439(4) -0.1199(4)
N3 N 0.3134(4) 0.2251(4) -0.0391(3)
N4 N 0.3730(4) 0.1599(4) -0.1039(3)
C1 C 0.2826(6) -0.1475(6) -0.2411(6)
C2 C 0.3324(8) -0.1773(6) -0.1464(6)
C3 C 0.4408(8) -0.1314(7) -0.1152(6)
C4 C 0.4916(6) -0.0555(7) -0.1763(8)
C5 C 0.4396(7) -0.0242(6) -0.2715(6)
C6 C 0.3369(7) -0.0688(6) -0.3022(5)
C7 C 0.0073(5) 0.1767(5) -0.1694(5)
C8 C 0.0034(5) 0.1362(5) -0.2685(5)
C9 C 0.1046(5) 0.0790(5) -0.2786(4)
C10 C 0.0493(9) 0.3108(8) 0.0665(6)
C11 C -0.0110(6) 0.2133(9) 0.0782(6)
C12 C 0.0311(8) 0.1310(7) 0.1405(7)
C13 C 0.1347(8) 0.1427(8) 0.1942(5)
C14 C 0.1947(6) 0.2413(10) 0.1873(6)
C15 C 0.1532(10) 0.3237(7) 0.1233(9)
C16 C 0.4663(5) 0.2160(5) -0.1323(5)
C17 C 0.4693(5) 0.3175(5) -0.0847(5)
C18 C 0.3717(5) 0.3219(5) -0.0271(4)
H1 H 0.2016(33) -0.1797(63) -0.2677(58)
H2 H 0.2913(62) -0.2385(49) -0.1007(52)
H3 H 0.4802(65) -0.1464(65) -0.0405(29)
H4 H 0.5665(41) -0.0206(61) -0.1394(58)
H5 H 0.4764(64) 0.0308(53) -0.3262(48)
H6 H 0.3052(65) -0.0274(59) -0.3704(36)
H7 H -0.0493(38) 0.2344(36) -0.1343(38)
H8 H -0.0583(47) 0.1484(60) -0.3304(39)
H9 H 0.1321(46) 0.0367(41) -0.3463(26)
H10 H 0.0286(78) 0.3797(47) 0.0174(57)
H11 H -0.0724(60) 0.2068(77) 0.0153(48)
H12 H -0.0036(74) 0.0497(31) 0.1477(71)
H13 H 0.1726(73) 0.0814(58) 0.2442(58)
H14 H 0.2742(39) 0.2491(80) 0.2301(59)
H15 H 0.1876(73) 0.4023(35) 0.1027(69)
H16 H 0.5308(40) 0.1754(49) -0.1753(42)
H17 H 0.5297(37) 0.3839(31) -0.0859(43)
H18 H 0.3352(43) 0.3879(30) 0.0162(37)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 Cl2 2.395 1_555 1_555
Ru2 Cl2 2.400 1_555 1_555
N1 Ru2 2.088 1_555 1_555
N2 Ru1 2.076 1_555 1_555
N3 Ru1 2.095 1_555 1_555
N4 Ru2 2.087 1_555 1_555
C1 Ru2 2.198 1_555 1_555
C2 Ru2 2.171 1_555 1_555
C3 Ru2 2.182 1_555 1_555
C4 Ru2 2.170 1_555 1_555
C5 Ru2 2.175 1_555 1_555
C6 Ru2 2.174 1_555 1_555
C7 N2 1.345 1_555 1_555
C8 C7 1.366 1_555 1_555
C9 N1 1.337 1_555 1_555
C10 Ru1 2.157 1_555 1_555
C11 Ru1 2.169 1_555 1_555
C12 Ru1 2.169 1_555 1_555
C13 Ru1 2.164 1_555 1_555
C14 Ru1 2.183 1_555 1_555
C15 Ru1 2.154 1_555 1_555
C16 N4 1.340 1_555 1_555
C17 C16 1.371 1_555 1_555
C18 N3 1.359 1_555 1_555
H1 C1 1.067 1_555 1_555
H2 C2 1.067 1_555 1_555
H3 C3 1.069 1_555 1_555
H4 C4 1.067 1_555 1_555
H5 C5 1.067 1_555 1_555
H6 C6 1.067 1_555 1_555
H7 C7 1.069 1_555 1_555
H8 C8 1.067 1_555 1_555
H9 C9 1.068 1_555 1_555
H10 C10 1.069 1_555 1_555
H11 C11 1.067 1_555 1_555
H12 C12 1.067 1_555 1_555
H13 C13 1.068 1_555 1_555
H14 C14 1.067 1_555 1_555
H15 C15 1.067 1_555 1_555
H16 C16 1.066 1_555 1_555
H17 C17 1.067 1_555 1_555
H18 C18 1.069 1_555 1_555
N1 N2 1.366 1_555 1_555
N3 N4 1.354 1_555 1_555
C1 C2 1.382 1_555 1_555
C1 C6 1.397 1_555 1_555
C2 C3 1.425 1_555 1_555
C3 C4 1.356 1_555 1_555
C4 C5 1.403 1_555 1_555
C5 C6 1.359 1_555 1_555
C8 C9 1.375 1_555 1_555
C10 C11 1.382 1_555 1_555
C10 C15 1.403 1_555 1_555
C11 C12 1.360 1_555 1_555
C12 C13 1.379 1_555 1_555
C13 C14 1.385 1_555 1_555
C14 C15 1.371 1_555 1_555
C17 C18 1.376 1_555 1_555
#END

data_CSD_CIF_VIXJUH
_audit_creation_date 1992-01-27
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD VIXJUH
_chemical_formula_sum 'C15 H24 Cl1 N3 O8 Ru2'
_chemical_formula_moiety
;
C15 H16 N3 O4 Ru2 1+,Cl1 1-,4(H2 O1)
;
_journal_coden_Cambridge 36
_journal_volume 410
_journal_year 1991
_journal_page_first 73
_journal_name_full 'J.Organomet.Chem. '
loop_
_publ_author_name
"W.S.Sheldrick"
"H.-S.Hagen-Eckhard"
_chemical_name_systematic
;
(μ₂-6-Aminouracil-N,N')-bis((η⁶-benzene)-(μ₂-hydroxo)-ruthenium(ii)) 
chloride tetrahydrate
;
_cell_volume   2048.401
_exptl_crystal_colour 'red'
_exptl_crystal_density_diffrn 1.98
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.022
_refine_ls_wR_factor_gt 0.022
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 6.871(2)
_cell_length_b 15.517(1)
_cell_length_c 19.253(3)
_cell_angle_alpha 90
_cell_angle_beta 93.71(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
Ru 1.38
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ru1 Ru 0.0602(1) 0.7133(1) 0.8213(1)
Ru2 Ru 0.2062(1) 0.7566(1) 0.9779(1)
Cl1 Cl 0.4362(2) 0.9279(1) 0.8209(1)
O1 O 0.6401(4) 0.6489(2) 0.9208(1)
O2 O 0.2991(4) 0.5712(2) 1.0579(1)
O3 O 0.5885(5) 0.5185(2) 0.8191(2)
O4 O 0.0337(5) 1.0217(2) 0.8223(2)
O5 O 0.1769(4) 0.3771(1) 0.8863(1)
O6 O 0.6813(4) 0.4209(2) 0.5917(1)
O7 O -0.0476(3) 0.7558(1) 0.9131(1)
O8 O 0.3093(3) 0.7526(1) 0.8786(1)
N1 N 0.1851(4) 0.6234(2) 0.9533(1)
N2 N 0.2352(4) 0.4751(2) 0.9727(1)
N3 N 0.1244(4) 0.6038(2) 0.8861(1)
C1 C 0.2419(5) 0.5574(2) 0.9977(2)
C2 C 0.1773(5) 0.4514(2) 0.9067(2)
C3 C 0.1173(5) 0.5249(2) 0.8639(2)
C4 C 0.0991(7) 0.6589(3) 0.7190(2)
C5 C 0.1711(6) 0.7416(3) 0.7218(2)
C6 C 0.0505(7) 0.8104(3) 0.7405(2)
C7 C -0.1375(7) 0.7929(3) 0.7576(2)
C8 C -0.2084(6) 0.7078(3) 0.7558(2)
C9 C -0.0899(8) 0.6426(3) 0.7361(2)
C10 C 0.3199(8) 0.8830(3) 1.0071(2)
C11 C 0.1353(7) 0.8762(3) 1.0287(2)
C12 C 0.0826(6) 0.8066(3) 1.0707(2)
C13 C 0.2200(6) 0.7442(2) 1.0904(2)
C14 C 0.4105(6) 0.7498(3) 1.0687(2)
C15 C 0.4605(6) 0.8188(3) 1.0263(2)
H1 H -0.1020(57) 0.8141(12) 0.9088(21)
H2 H 0.3412(62) 0.8099(13) 0.8608(21)
H3 H 0.2885(58) 0.4317(21) 1.0067(17)
H4 H 0.0716(46) 0.5161(22) 0.8107(7)
H5 H 0.1978(61) 0.6077(24) 0.7107(25)
H6 H 0.3204(22) 0.7553(24) 0.7143(20)
H7 H 0.1256(54) 0.8697(15) 0.7494(21)
H8 H -0.2381(44) 0.8368(20) 0.7781(18)
H9 H -0.3478(33) 0.6841(29) 0.7674(23)
H10 H -0.1432(52) 0.5779(11) 0.7327(19)
H11 H 0.3482(61) 0.9297(20) 0.9688(15)
H12 H 0.0049(40) 0.9097(27) 1.0131(23)
H13 H -0.0609(27) 0.7905(26) 1.0841(21)
H14 H 0.1859(51) 0.6881(14) 1.1189(16)
H15 H 0.5023(54) 0.6970(19) 1.0839(22)
H16 H 0.6051(24) 0.8181(25) 1.0102(19)
H17 H 0.7309(53) 0.6979(19) 0.9235(23)
H18 H 0.5295(41) 0.6872(22) 0.9093(21)
H19 H 0.5981(75) 0.5682(22) 0.8508(22)
H20 H 0.6220(79) 0.4674(22) 0.8476(25)
H21 H 0.1699(37) 1.0013(44) 0.8285(35)
H22 H -0.0091(67) 1.0210(32) 0.7723(8)
H23 H 0.5946(42) 0.4555(19) 0.6184(15)
H24 H 0.8184(20) 0.4272(23) 0.6082(17)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 O7 2.068 1_555 1_555
Ru2 O7 2.078 1_555 1_555
O1 H17 0.983 1_555 1_555
O2 C1 1.218 1_555 1_555
O3 H19 0.983 1_555 1_555
O4 H21 0.988 1_555 1_555
O5 C2 1.218 1_555 1_555
O6 H23 0.973 1_555 1_555
O7 H1 0.980 1_555 1_555
O8 Ru1 2.067 1_555 1_555
N1 Ru2 2.123 1_555 1_555
N2 C1 1.364 1_555 1_555
N3 Ru1 2.137 1_555 1_555
C1 N1 1.374 1_555 1_555
C2 N2 1.357 1_555 1_555
C3 N3 1.297 1_555 1_555
C4 Ru1 2.175 1_555 1_555
C5 Ru1 2.152 1_555 1_555
C6 Ru1 2.164 1_555 1_555
C7 Ru1 2.159 1_555 1_555
C8 Ru1 2.169 1_555 1_555
C9 Ru1 2.177 1_555 1_555
C10 Ru2 2.172 1_555 1_555
C11 Ru2 2.168 1_555 1_555
C12 Ru2 2.171 1_555 1_555
C13 Ru2 2.170 1_555 1_555
C14 Ru2 2.173 1_555 1_555
C15 Ru2 2.155 1_555 1_555
H2 O8 0.983 1_555 1_555
H3 N2 0.993 1_555 1_555
H4 C3 1.061 1_555 1_555
H5 C4 1.063 1_555 1_555
H6 C5 1.067 1_555 1_555
H7 C6 1.063 1_555 1_555
H8 C7 1.064 1_555 1_555
H9 C8 1.063 1_555 1_555
H10 C9 1.069 1_555 1_555
H11 C10 1.061 1_555 1_555
H12 C11 1.062 1_555 1_555
H13 C12 1.065 1_555 1_555
H14 C13 1.063 1_555 1_555
H15 C14 1.063 1_555 1_555
H16 C15 1.060 1_555 1_555
H18 O1 0.979 1_555 1_555
H20 O3 0.983 1_555 1_555
H22 O4 0.988 1_555 1_555
H24 O6 0.979 1_555 1_555
Ru2 O8 2.082 1_555 1_555
N1 N3 1.368 1_555 1_555
C2 C3 1.451 1_555 1_555
C4 C5 1.375 1_555 1_555
C4 C9 1.384 1_555 1_555
C5 C6 1.412 1_555 1_555
C6 C7 1.380 1_555 1_555
C7 C8 1.407 1_555 1_555
C8 C9 1.368 1_555 1_555
C10 C11 1.364 1_555 1_555
C10 C15 1.420 1_555 1_555
C11 C12 1.410 1_555 1_555
C12 C13 1.388 1_555 1_555
C13 C14 1.402 1_555 1_555
C14 C15 1.403 1_555 1_555
#END

data_CSD_CIF_WAWVOH02
_audit_creation_date 2014-03-28
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD WAWVOH02
_database_code_depnum_ccdc_archive 'CCDC 977562; CCDC 977563'
_chemical_formula_sum 'C29 H34 Cl2 N2 O2'
_chemical_formula_moiety
;
C29 H34 Cl1 N2 O2 1+,Cl1 1-
;
_journal_coeditor_code "og5067"
_journal_coden_Cambridge 1743
_journal_volume 70
_journal_year 2014
_journal_page_first 347
_journal_name_full 'Acta Crystallogr.,Sect.B:Struct.Sci.,Cryst.Eng. and Mat. '
loop_
_publ_author_name
"S.Habermehl"
"P.Morschel"
"P.Eisenbrandt"
"S.M.Hammer"
"M.U.Schmidt"
_chemical_name_systematic
;
4-(p-Chlorophenyl)-4-hydroxy-N,N-dimethyl-α,α-diphenyl-1-piperidinebutyramid
e hydrochloride
;
_chemical_name_common
;
4-(4-Chlorophenyl)-1-(4-(dimethylamino)-4-oxo-3,3-diphenylbutyl)-4-hydroxypipe
ridinium chloride; Loperamide hydrochloride
;
_cell_volume   2676.587
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.274
_exptl_special_details
;
anti-diarrhetic drug
powder data

;
_exptl_crystal_description 'powder'
_diffrn_ambient_temperature 298
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.043
_refine_ls_wR_factor_gt 0.043
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 16.70954(81)
_cell_length_b 12.37731(46)
_cell_length_c 13.21351(47)
_cell_angle_alpha 90
_cell_angle_beta 101.6420(29)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.53266(31) 0.07952(34) 0.88473(29)
C1 C 0.31872(24) 0.39660(32) 0.49174(34)
C2 C 0.34070(24) 0.28451(32) 0.45621(34)
H1 H 0.35642(90) 0.4541(10) 0.47646(97)
H2 H 0.3207(10) 0.3970(11) 0.56715(92)
C3 C 0.23052(25) 0.41698(26) 0.42898(27)
N1 N 0.42813(26) 0.26286(33) 0.50122(30)
H3 H 0.30509(99) 0.22825(98) 0.4777(10)
H4 H 0.3307(11) 0.28300(99) 0.37907(88)
C4 C 0.18025(38) 0.30354(41) 0.41201(33)
C5 C 0.19112(24) 0.51241(31) 0.47310(25)
C6 C 0.23580(26) 0.45787(24) 0.31975(31)
H5 H 0.4584(11) 0.3179(10) 0.4753(11)
C7 C 0.44954(24) 0.26136(35) 0.61718(30)
C8 C 0.45931(24) 0.15756(33) 0.46662(34)
O1 O 0.15539(56) 0.26718(57) 0.32227(45)
N2 N 0.14343(31) 0.26224(45) 0.48944(32)
C9 C 0.10051(24) 0.52566(31) 0.44546(26)
C10 C 0.24535(23) 0.58438(30) 0.53920(24)
C11 C 0.15913(25) 0.48292(25) 0.24182(30)
C12 C 0.31434(25) 0.47035(25) 0.29648(29)
C13 C 0.54552(26) 0.26654(33) 0.65291(32)
H6 H 0.42760(91) 0.1923(10) 0.64111(93)
H7 H 0.42075(97) 0.3228(10) 0.64382(91)
H8 H 0.4434(11) 0.1531(11) 0.39159(92)
H9 H 0.4324(9) 0.09644(99) 0.49608(99)
C14 C 0.55446(27) 0.15347(35) 0.50399(30)
C15 C 0.17287(25) 0.29505(32) 0.59901(29)
C16 C 0.06518(25) 0.19376(34) 0.46064(30)
H10 H 0.06579(90) 0.4753(11) 0.40029(96)
C17 C 0.06263(24) 0.61124(30) 0.48392(25)
C18 C 0.20477(24) 0.66790(31) 0.57548(26)
H11 H 0.30629(96) 0.5766(11) 0.55800(93)
H12 H 0.10119(91) 0.4767(11) 0.25320(93)
C19 C 0.16917(25) 0.51792(23) 0.14859(30)
C20 C 0.32058(24) 0.50431(24) 0.20399(29)
H13 H 0.36441(89) 0.4556(10) 0.34534(86)
C21 C 0.58543(27) 0.15856(33) 0.62397(27)
H14 H 0.56016(98) 0.2768(10) 0.72857(98)
H15 H 0.56909(97) 0.330(1) 0.62143(94)
H16 H 0.57490(89) 0.0854(11) 0.47918(94)
H17 H 0.58049(91) 0.21431(96) 0.4729(10)
H18 H 0.18794(92) 0.23155(98) 0.6424(10)
H19 H 0.22313(96) 0.3397(11) 0.60525(96)
H20 H 0.12755(97) 0.3361(11) 0.6207(10)
H21 H 0.0515(12) 0.1831(10) 0.3844(11)
H22 H 0.0159(12) 0.23014(99) 0.4805(12)
H23 H 0.07361(99) 0.1218(10) 0.4938(11)
H24 H 0.0032(12) 0.62190(98) 0.4675(10)
C22 C 0.11530(24) 0.68205(32) 0.54869(26)
H25 H 0.23833(97) 0.7161(10) 0.61894(91)
H26 H 0.12027(85) 0.5341(12) 0.09664(93)
C23 C 0.25111(25) 0.52831(22) 0.13004(31)
H27 H 0.37337(88) 0.5102(11) 0.19025(93)
O2 O 0.55119(42) 0.06436(44) 0.65873(38)
C24 C 0.67675(24) 0.13973(33) 0.64654(22)
H28 H 0.08869(96) 0.7408(10) 0.5742(11)
H29 H 0.25823(83) 0.5519(11) 0.06395(93)
H30 H 0.5553(11) 0.0696(11) 0.72500(83)
C25 C 0.73285(24) 0.21718(33) 0.64579(22)
C26 C 0.70704(25) 0.03952(31) 0.66633(20)
H31 H 0.7126(10) 0.2888(10) 0.63178(88)
C27 C 0.81815(24) 0.19667(32) 0.66470(22)
C28 C 0.79080(24) 0.01528(33) 0.68515(21)
H32 H 0.67000(95) -0.01663(96) 0.66741(88)
H33 H 0.85628(93) 0.2547(10) 0.6644(10)
C29 C 0.85025(24) 0.09524(35) 0.68481(22)
H34 H 0.80684(97) -0.0569(11) 0.69820(99)
Cl2 Cl 0.96051(27) 0.07468(36) 0.70607(27)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 C2 1.533 1_555 1_555
C2 N1 1.486 1_555 1_555
H1 C1 0.998 1_555 1_555
H2 C1 0.990 1_555 1_555
C3 C1 1.559 1_555 1_555
N1 H5 0.952 1_555 1_555
H3 C2 0.994 1_555 1_555
H4 C2 0.999 1_555 1_555
C4 C3 1.628 1_555 1_555
C5 C3 1.524 1_555 1_555
C6 C3 1.549 1_555 1_555
C7 N1 1.502 1_555 1_555
C8 N1 1.508 1_555 1_555
O1 C4 1.258 1_555 1_555
N2 C4 1.393 1_555 1_555
C9 C5 1.493 1_555 1_555
C10 C5 1.435 1_555 1_555
C11 C6 1.505 1_555 1_555
C12 C6 1.415 1_555 1_555
C13 C7 1.579 1_555 1_555
H6 C7 1.006 1_555 1_555
H7 C7 1.001 1_555 1_555
H8 C8 0.975 1_555 1_555
H9 C8 0.998 1_555 1_555
C14 C8 1.568 1_555 1_555
C15 N2 1.488 1_555 1_555
C16 N2 1.540 1_555 1_555
H10 C9 0.970 1_555 1_555
C17 C9 1.382 1_555 1_555
C18 C10 1.375 1_555 1_555
H11 C10 1.003 1_555 1_555
H12 C11 1.012 1_555 1_555
C19 C11 1.348 1_555 1_555
C20 C12 1.316 1_555 1_555
H13 C12 0.965 1_555 1_555
C21 C13 1.575 1_555 1_555
H14 C13 0.988 1_555 1_555
H15 C13 1.006 1_555 1_555
H16 C14 0.990 1_555 1_555
H17 C14 0.999 1_555 1_555
H18 C15 0.975 1_555 1_555
H19 C15 0.995 1_555 1_555
H20 C15 1.001 1_555 1_555
H21 C16 0.996 1_555 1_555
H22 C16 1.018 1_555 1_555
H23 C16 0.990 1_555 1_555
H24 C17 0.982 1_555 1_555
C22 C17 1.404 1_555 1_555
H25 C18 0.933 1_555 1_555
H26 C19 0.976 1_555 1_555
C23 C19 1.445 1_555 1_555
H27 C20 0.939 1_555 1_555
O2 C21 1.416 1_555 1_555
C24 C21 1.513 1_555 1_555
H28 C22 0.949 1_555 1_555
H29 C23 0.951 1_555 1_555
H30 O2 0.867 1_555 1_555
C25 C24 1.342 1_555 1_555
C26 C24 1.345 1_555 1_555
H31 C25 0.954 1_555 1_555
C27 C25 1.419 1_555 1_555
C28 C26 1.404 1_555 1_555
H32 C26 0.933 1_555 1_555
H33 C27 0.961 1_555 1_555
C29 C27 1.370 1_555 1_555
H34 C28 0.939 1_555 1_555
Cl2 C29 1.825 1_555 1_555
C14 C21 1.567 1_555 1_555
C18 C22 1.476 1_555 1_555
C20 C23 1.390 1_555 1_555
C28 C29 1.403 1_555 1_555
#END

data_CSD_CIF_XAGWUA
_audit_creation_date 2016-01-15
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD XAGWUA
_database_code_depnum_ccdc_archive 'CCDC 1026120'
_chemical_formula_sum 'C22 H22 Cl4 Ge1 N4 P2'
_chemical_formula_moiety
;
C22 H22 N4 P2 2+,Cl3 Ge1 1-,Cl1 1-
;
_journal_coden_Cambridge 1290
_journal_year 2015
_journal_page_first 2057
_journal_name_full 'Eur.J.Inorg.Chem. '
loop_
_publ_author_name
"A.N.Kornev"
"V.V.Sushev"
"Y.S.Panova"
"N.V.Zolotareva"
"E.V.Baranov"
"G.K.Fukin"
"G.A.Abakumov"
_chemical_name_systematic
;
1,1',3,3'-tetramethyl-5,5'-bipyrazolo[1,2-a][1,2,3]benzodiazaphosphol-4-ium 
trichloro-germanium(ii) chloride
;
_cell_volume   2534.972
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.621
_exptl_crystal_description 'stick'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0273
_refine_ls_wR_factor_gt 0.0273
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 9.1251(4)
_cell_length_b 19.1319(8)
_cell_length_c 15.1476(6)
_cell_angle_alpha 90
_cell_angle_beta 106.546(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
Ge 1.17
N 0.68
P 1.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl -0.05370(4) 0.39708(2) 0.04487(2)
P1 P -0.07691(4) 0.40207(2) 0.22141(2)
P2 P -0.29474(4) 0.39852(2) 0.10430(3)
N1 N -0.15141(14) 0.39691(6) 0.31909(8)
N2 N -0.16497(14) 0.33143(6) 0.35186(8)
N3 N -0.44042(14) 0.40517(6) 0.16738(9)
N4 N -0.50381(14) 0.47008(6) 0.16791(8)
C1 C -0.19419(17) 0.44385(8) 0.37323(10)
C2 C -0.23884(17) 0.40667(8) 0.44046(10)
H1 H -0.27700 0.42610 0.48720
C3 C -0.21744(17) 0.33630(8) 0.42671(10)
C4 C -0.1841(2) 0.52000(8) 0.35825(11)
H2 H -0.14390 0.52800 0.30560
H3 H -0.11560 0.54140 0.41350
H4 H -0.28600 0.54090 0.34570
C5 C -0.24252(18) 0.27484(8) 0.48055(11)
H5 H -0.14610 0.24940 0.50440
H6 H -0.31890 0.24390 0.44070
H7 H -0.27900 0.29070 0.53210
C6 C -0.04560(16) 0.30784(7) 0.23777(10)
C7 C -0.10096(16) 0.27974(7) 0.30726(10)
C8 C -0.09043(17) 0.20921(8) 0.32872(10)
H8 H -0.13050 0.19090 0.37530
C9 C -0.01894(19) 0.16625(8) 0.27944(11)
H9 H -0.01110 0.11750 0.29220
C10 C 0.04099(18) 0.19310(8) 0.21225(11)
H10 H 0.09120 0.16290 0.18040
C11 C 0.02818(17) 0.26406(8) 0.19101(10)
H11 H 0.06960 0.28240 0.14490
C12 C -0.52972(16) 0.35868(8) 0.19437(10)
C13 C -0.64964(17) 0.39500(8) 0.21279(10)
H12 H -0.72850 0.37530 0.23440
C14 C -0.63388(16) 0.46483(8) 0.19407(10)
C15 C -0.49684(18) 0.28244(8) 0.19954(12)
H13 H -0.42020 0.27210 0.16730
H14 H -0.59100 0.25660 0.17050
H15 H -0.45760 0.26830 0.26420
C16 C -0.73642(17) 0.52451(8) 0.19691(11)
H16 H -0.76590 0.54790 0.13690
H17 H -0.68290 0.55770 0.24440
H18 H -0.82810 0.50730 0.21130
C17 C -0.32047(16) 0.49359(7) 0.09022(10)
C18 C -0.43155(16) 0.52163(8) 0.12798(10)
C19 C -0.46233(18) 0.59233(8) 0.12766(11)
H19 H -0.53530 0.61010 0.15580
C20 C -0.38304(18) 0.63661(8) 0.08483(11)
H20 H -0.40220 0.68550 0.08340
C21 C -0.27655(18) 0.61053(8) 0.04418(11)
H21 H -0.22560 0.64150 0.01370
C22 C -0.24318(17) 0.53938(8) 0.0475(1)
H22 H -0.16800 0.52210 0.02070
Ge1 Ge -0.64187(2) 0.34618(2) 0.45570(2)
Cl2 Cl -0.81937(4) 0.29354(2) 0.51431(3)
Cl3 Cl -0.49045(4) 0.38594(2) 0.59414(3)
Cl4 Cl -0.77860(5) 0.44569(2) 0.41082(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
P1 P2 2.257 1_555 1_555
P2 N3 1.849 1_555 1_555
N1 P1 1.798 1_555 1_555
N2 N1 1.366 1_555 1_555
N3 N4 1.371 1_555 1_555
N4 C14 1.358 1_555 1_555
C1 N1 1.347 1_555 1_555
C2 C1 1.395 1_555 1_555
H1 C2 0.949 1_555 1_555
C3 N2 1.354 1_555 1_555
C4 C1 1.481 1_555 1_555
H2 C4 0.980 1_555 1_555
H3 C4 0.980 1_555 1_555
H4 C4 0.980 1_555 1_555
C5 C3 1.485 1_555 1_555
H5 C5 0.980 1_555 1_555
H6 C5 0.980 1_555 1_555
H7 C5 0.980 1_555 1_555
C6 P1 1.831 1_555 1_555
C7 N2 1.414 1_555 1_555
C8 C7 1.385 1_555 1_555
H8 C8 0.949 1_555 1_555
C9 C8 1.391 1_555 1_555
H9 C9 0.951 1_555 1_555
C10 C9 1.384 1_555 1_555
H10 C10 0.950 1_555 1_555
C11 C6 1.389 1_555 1_555
H11 C11 0.951 1_555 1_555
C12 N3 1.346 1_555 1_555
C13 C12 1.390 1_555 1_555
H12 C13 0.949 1_555 1_555
C14 C13 1.382 1_555 1_555
C15 C12 1.487 1_555 1_555
H13 C15 0.980 1_555 1_555
H14 C15 0.980 1_555 1_555
H15 C15 0.980 1_555 1_555
C16 C14 1.485 1_555 1_555
H16 C16 0.980 1_555 1_555
H17 C16 0.979 1_555 1_555
H18 C16 0.980 1_555 1_555
C17 P2 1.839 1_555 1_555
C18 N4 1.414 1_555 1_555
C19 C18 1.381 1_555 1_555
H19 C19 0.950 1_555 1_555
C20 C19 1.389 1_555 1_555
H20 C20 0.951 1_555 1_555
C21 C20 1.383 1_555 1_555
H21 C21 0.950 1_555 1_555
C22 C17 1.394 1_555 1_555
H22 C22 0.950 1_555 1_555
Ge1 Cl2 2.290 1_555 1_555
Cl3 Ge1 2.288 1_555 1_555
Cl4 Ge1 2.272 1_555 1_555
C2 C3 1.385 1_555 1_555
C6 C7 1.398 1_555 1_555
C10 C11 1.392 1_555 1_555
C17 C18 1.404 1_555 1_555
C21 C22 1.393 1_555 1_555
#END

data_CSD_CIF_XAGXAH
_audit_creation_date 2016-01-15
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD XAGXAH
_database_code_depnum_ccdc_archive 'CCDC 1026121'
_chemical_formula_sum 'C22 H22 Cl2 N4 P2'
_chemical_formula_moiety
;
C22 H22 N4 P2 2+,2(Cl1 1-)
;
_journal_coden_Cambridge 1290
_journal_year 2015
_journal_page_first 2057
_journal_name_full 'Eur.J.Inorg.Chem. '
loop_
_publ_author_name
"A.N.Kornev"
"V.V.Sushev"
"Y.S.Panova"
"N.V.Zolotareva"
"E.V.Baranov"
"G.K.Fukin"
"G.A.Abakumov"
_chemical_name_systematic
;
1,1',3,3'-tetramethyl-5,5'-bipyrazolo[1,2-a][1,2,3]benzodiazaphosphol-4-ium 
bis(chloride)
;
_cell_volume   2088.199
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.512
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0336
_refine_ls_wR_factor_gt 0.0336
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,-1/2+z
7 -1/2-x,-1/2-y,-z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 19.9526(13)
_cell_length_b 8.9131(6)
_cell_length_c 13.4041(9)
_cell_angle_alpha 90
_cell_angle_beta 118.836(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
P 1.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.10207(2) 0.34798(5) 0.25385(4)
P1 P -0.00340(2) 0.14278(5) 0.16036(4)
N1 N -0.07303(8) -0.01753(16) 0.09706(12)
N2 N -0.04171(8) -0.15644(15) 0.10336(12)
C1 C -0.14913(10) -0.0306(2) 0.03419(14)
C2 C -0.16572(10) -0.1802(2) 0.00099(15)
H1 H -0.21540 -0.22140 -0.04390
C3 C -0.0979(1) -0.2581(2) 0.04432(14)
C4 C -0.20118(10) 0.0996(2) 0.00859(16)
H2 H -0.17510 0.19110 0.00530
H3 H -0.21570 0.10990 0.06850
H4 H -0.24720 0.08400 -0.06490
C5 C -0.08388(11) -0.4189(2) 0.03028(17)
H5 H -0.05430 -0.46530 0.10540
H6 H -0.05520 -0.42610 -0.01170
H7 H -0.13290 -0.47100 -0.01210
C6 C 0.06777(9) -0.00340(18) 0.17924(14)
C7 C 0.03867(10) -0.14996(19) 0.15135(15)
C8 C 0.08471(10) -0.2745(2) 0.16989(15)
H8 H 0.06360 -0.37270 0.15370
C9 C 0.16229(11) -0.2518(2) 0.21267(16)
H9 H 0.19510 -0.33560 0.22700
C10 C 0.19286(10) -0.1083(2) 0.23495(16)
H10 H 0.24600 -0.09420 0.26120
C11 C 0.14588(10) 0.0155(2) 0.21890(14)
H11 H 0.16730 0.11340 0.23520
P1A P 0.00340(2) 0.14278(5) 0.33964(4)
N1A N 0.07303(8) -0.01753(16) 0.40294(12)
N2A N 0.04171(8) -0.15644(15) 0.39664(12)
C1A C 0.14913(10) -0.0306(2) 0.46581(14)
C2A C 0.16572(10) -0.1802(2) 0.49901(15)
H1A H 0.21540 -0.22140 0.54390
C3A C 0.0979(1) -0.2581(2) 0.45568(14)
C4A C 0.20118(10) 0.0996(2) 0.49141(16)
H2A H 0.17510 0.19110 0.49470
H3A H 0.21570 0.10990 0.43150
H4A H 0.24720 0.08400 0.56490
C5A C 0.08388(11) -0.4189(2) 0.46972(17)
H5A H 0.05430 -0.46530 0.39460
H6A H 0.05520 -0.42610 0.51170
H7A H 0.13290 -0.47100 0.51210
C6A C -0.06777(9) -0.00340(18) 0.32076(14)
C7A C -0.03867(10) -0.14996(19) 0.34865(15)
C8A C -0.08471(10) -0.2745(2) 0.33011(15)
H8A H -0.06360 -0.37270 0.34630
C9A C -0.16229(11) -0.2518(2) 0.28733(16)
H9A H -0.19510 -0.33560 0.27300
C10A C -0.19286(10) -0.1083(2) 0.26505(16)
H10A H -0.24600 -0.09420 0.23880
C11A C -0.14588(10) 0.0155(2) 0.28110(14)
H11A H -0.16730 0.11340 0.26480
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
P1 N1 1.885 1_555 1_555
N1 N2 1.371 1_555 1_555
N2 C3 1.360 1_555 1_555
C1 N1 1.340 1_555 1_555
C2 C1 1.394 1_555 1_555
H1 C2 0.951 1_555 1_555
C3 C2 1.376 1_555 1_555
C4 C1 1.483 1_555 1_555
H2 C4 0.980 1_555 1_555
H3 C4 0.981 1_555 1_555
H4 C4 0.980 1_555 1_555
C5 C3 1.489 1_555 1_555
H5 C5 0.980 1_555 1_555
H6 C5 0.979 1_555 1_555
H7 C5 0.979 1_555 1_555
C6 P1 1.852 1_555 1_555
C7 N2 1.412 1_555 1_555
C8 C7 1.385 1_555 1_555
H8 C8 0.950 1_555 1_555
C9 C8 1.382 1_555 1_555
H9 C9 0.950 1_555 1_555
C10 C9 1.386 1_555 1_555
H10 C10 0.951 1_555 1_555
C11 C6 1.393 1_555 1_555
H11 C11 0.950 1_555 1_555
P1A P1 2.341 1_555 1_555
N1A P1A 1.885 1_555 1_555
N2A N1A 1.371 1_555 1_555
C1A N1A 1.340 1_555 1_555
C2A C1A 1.394 1_555 1_555
H1A C2A 0.951 1_555 1_555
C3A N2A 1.360 1_555 1_555
C4A C1A 1.483 1_555 1_555
H2A C4A 0.980 1_555 1_555
H3A C4A 0.981 1_555 1_555
H4A C4A 0.980 1_555 1_555
C5A C3A 1.489 1_555 1_555
H5A C5A 0.980 1_555 1_555
H6A C5A 0.979 1_555 1_555
H7A C5A 0.979 1_555 1_555
C6A P1A 1.852 1_555 1_555
C7A N2A 1.412 1_555 1_555
C8A C7A 1.385 1_555 1_555
H8A C8A 0.950 1_555 1_555
C9A C8A 1.382 1_555 1_555
H9A C9A 0.950 1_555 1_555
C10A C9A 1.386 1_555 1_555
H10A C10A 0.951 1_555 1_555
C11A C6A 1.393 1_555 1_555
H11A C11A 0.950 1_555 1_555
C6 C7 1.405 1_555 1_555
C10 C11 1.396 1_555 1_555
C2A C3A 1.376 1_555 1_555
C6A C7A 1.405 1_555 1_555
C10A C11A 1.396 1_555 1_555
#END

data_CSD_CIF_XIVTAY
_audit_creation_date 2008-06-10
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD XIVTAY
_database_code_depnum_ccdc_archive 'CCDC 679724'
_chemical_formula_sum 'C38.5 H44.1 Br1 Cl2 N5 O4.05 Os1'
_chemical_formula_moiety
;
C34 H34 Br1 Cl1 N5 O2 Os1 1+,Cl1 1-,1.5(C3 H6 O1),0.55(H2 O1)
;
_journal_coden_Cambridge 579
_journal_volume 26
_journal_year 2007
_journal_page_first 6643
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"W.F.Schmid"
"R.O.John"
"V.B.Arion"
"M.A.Jakupec"
"B.K.Keppler"
_chemical_name_systematic
;
(η⁶-p-Cymene)-(4-((9-bromo-7,12-dihydroindolo(3,2-d)(1)benzazepin-6-ylidene
)hydrazonomethyl)-3-hydroxy-5-(hydroxymethyl)-2-methylpyridinium-N,N')-chloro-
osmium(ii) chloride acetone solvate hydrate
;
_cell_volume   3957.229
_exptl_crystal_colour 'red'
_exptl_crystal_density_diffrn 1.649
_exptl_special_details
;
high antiproliferative activity against A549, CH1 and SW480 human cancer cell 
lines at submicromolar concentration
;
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0375
_refine_ls_wR_factor_gt 0.0375
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 13.1551(7)
_cell_length_b 16.7459(9)
_cell_length_c 19.1476(9)
_cell_angle_alpha 81.092(3)
_cell_angle_beta 83.527(3)
_cell_angle_gamma 72.158(4)
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Br 1.21
Cl 0.99
N 0.68
O 0.68
Os 1.37
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Os1 Os 0.157767(16) 0.483716(12) 0.80012(1)
Br1 Br -0.54001(5) 0.56967(4) 0.88919(3)
Cl1 Cl 0.27295(10) 0.43868(9) 0.89651(7)
O1 O 0.2408(3) 0.0962(2) 0.9775(2)
H1 H 0.22590 0.05480 0.96610
O2 O -0.1556(3) 0.3895(2) 0.9066(2)
H2 H -0.12090 0.42470 0.90310
N1 N -0.2231(3) 0.7661(3) 0.8109(2)
H3 H -0.22080 0.81090 0.78070
N2 N 0.0558(3) 0.5705(2) 0.8645(2)
N3 N -0.0151(3) 0.4606(2) 0.9062(2)
N4 N 0.0656(3) 0.4161(2) 0.8618(2)
N5 N -0.0870(4) 0.1796(3) 0.9910(2)
H4 H -0.12030 0.14440 1.01460
C1 C -0.4452(4) 0.6381(4) 0.8647(3)
C2 C -0.4735(4) 0.7080(4) 0.8140(3)
H5 H -0.54010 0.72250 0.79340
C3 C -0.4047(4) 0.7565(3) 0.7934(3)
H6 H -0.42350 0.80510 0.75900
C4 C -0.3075(4) 0.7327(3) 0.8240(3)
C5 C -0.1416(4) 0.7167(3) 0.8536(3)
C6 C -0.0354(4) 0.7268(3) 0.8511(3)
C7 C -0.0215(4) 0.8077(3) 0.8380(3)
H7 H -0.08240 0.85570 0.83080
C8 C 0.0783(4) 0.8197(3) 0.8353(3)
H8 H 0.08570 0.87500 0.82610
C9 C 0.1678(4) 0.7495(3) 0.8461(3)
H9 H 0.23660 0.75720 0.84530
C10 C 0.1571(4) 0.6687(3) 0.8580(3)
H10 H 0.21880 0.62140 0.86520
C11 C 0.0568(4) 0.6559(3) 0.8596(2)
C12 C -0.0155(4) 0.5401(3) 0.9050(2)
C13 C 0.0794(4) 0.3350(3) 0.8672(3)
H11 H 0.13630 0.30430 0.83770
C14 C 0.0175(4) 0.2848(3) 0.9138(3)
C15 C 0.0757(5) 0.2014(3) 0.9409(3)
C16 C 0.0197(5) 0.1511(3) 0.9790(3)
H12 H 0.05670 0.09490 0.99740
C17 C -0.1451(4) 0.2578(3) 0.9694(3)
C18 C -0.0933(4) 0.3129(3) 0.9295(3)
C19 C 0.1956(5) 0.1698(3) 0.9301(3)
H13 H 0.21550 0.15700 0.88080
H14 H 0.22620 0.21510 0.93690
C20 C -0.2625(5) 0.2846(4) 0.9894(3)
H15 H -0.28500 0.23510 1.01070
H16 H -0.30140 0.31110 0.94700
H17 H -0.27820 0.32540 1.02370
C21 C -0.1059(4) 0.5934(3) 0.9476(3)
H18 H -0.14650 0.55800 0.97730
H19 H -0.07870 0.62300 0.97880
C22 C -0.1754(4) 0.6555(3) 0.8953(3)
C23 C -0.2797(4) 0.6614(3) 0.8766(3)
C24 C -0.3506(4) 0.6138(3) 0.8971(3)
H20 H -0.33410 0.56600 0.93240
C25 C 0.3017(4) 0.4813(3) 0.7241(3)
C26 C 0.2638(4) 0.4112(3) 0.7194(3)
H21 H 0.31150 0.35540 0.72430
C27 C 0.1567(4) 0.4245(3) 0.7074(3)
H22 H 0.13310 0.37710 0.70400
C28 C 0.0811(4) 0.5072(3) 0.7002(3)
C29 C 0.1201(4) 0.5751(3) 0.7074(3)
H23 H 0.07200 0.63080 0.70460
C30 C 0.2291(4) 0.5626(3) 0.7186(3)
H24 H 0.25290 0.60980 0.72240
C31 C 0.4162(4) 0.4662(4) 0.7390(3)
H25 H 0.46230 0.45440 0.69560
H26 H 0.43720 0.41780 0.77580
H27 H 0.42390 0.51660 0.75520
C32 C -0.0323(4) 0.5184(3) 0.6838(3)
H28 H -0.05280 0.46730 0.70690
C33 C -0.1139(5) 0.5962(4) 0.7104(3)
H29 H -0.18550 0.59930 0.69820
H30 H -0.09560 0.64730 0.68800
H31 H -0.11280 0.59200 0.76190
C34 C -0.0334(5) 0.5222(4) 0.6033(3)
H32 H -0.10630 0.52930 0.59110
H33 H 0.01480 0.46960 0.58800
H34 H -0.00950 0.57010 0.57950
Os2 Os 0.251073(17) 0.095043(12) 0.674475(11)
Br2 Br -0.35271(5) 0.31791(4) 0.41537(4)
Cl2 Cl 0.29132(11) 0.19523(8) 0.73578(8)
O3 O -0.0554(3) 0.0045(2) 0.7587(2)
H35 H -0.10730 -0.00300 0.74150
O4 O -0.0737(3) 0.3268(2) 0.7350(2)
H36 H -0.03260 0.30620 0.70120
N6 N 0.1237(4) 0.1803(3) 0.3909(2)
H37 H 0.16960 0.14800 0.36230
N7 N 0.2107(3) 0.1946(3) 0.5922(2)
N8 N 0.0944(4) 0.1609(3) 0.7017(2)
N9 N -0.2839(4) 0.2529(3) 0.8217(3)
H38 H -0.35130 0.27430 0.83650
C35 C -0.2008(5) 0.2721(4) 0.4060(3)
C36 C -0.1572(5) 0.2206(4) 0.3527(3)
H39 H -0.20290 0.20980 0.32260
C37 C -0.0488(5) 0.1857(3) 0.3436(3)
H40 H -0.01760 0.15000 0.30800
C38 C 0.0145(4) 0.2049(3) 0.3892(3)
C39 C 0.1498(4) 0.2145(3) 0.4448(3)
C40 C 0.2575(4) 0.2059(3) 0.4618(3)
C41 C 0.3392(5) 0.2012(3) 0.4075(3)
H41 H 0.32410 0.20120 0.36010
C42 C 0.4411(5) 0.1965(4) 0.4220(3)
H42 H 0.49590 0.19220 0.38470
C43 C 0.4644(5) 0.1982(4) 0.4904(3)
H43 H 0.53390 0.19790 0.49990
C44 C 0.3850(5) 0.2002(3) 0.5449(3)
H44 H 0.40110 0.19940 0.59220
C45 C 0.2814(4) 0.2033(3) 0.5313(3)
C46 C 0.1098(4) 0.2418(3) 0.5971(3)
N10 N 0.0446(3) 0.2283(3) 0.6534(2)
C47 C 0.0372(4) 0.1432(3) 0.7586(3)
H45 H 0.07310 0.09760 0.79160
C48 C -0.0753(4) 0.1845(3) 0.7782(3)
C49 C -0.1361(5) 0.1321(3) 0.8133(3)
C50 C -0.2402(5) 0.1682(4) 0.8350(3)
H46 H -0.28200 0.13390 0.85940
C51 C -0.2323(4) 0.3064(3) 0.7878(3)
C52 C -0.1254(4) 0.2721(3) 0.7663(3)
C53 C -0.0900(6) 0.0369(3) 0.8242(3)
H47 H -0.02870 0.02100 0.85440
H48 H -0.14510 0.01150 0.84900
C54 C -0.2898(5) 0.3978(3) 0.7748(3)
H49 H -0.29280 0.41560 0.72360
H50 H -0.25190 0.42990 0.79500
H51 H -0.36270 0.40830 0.79710
C55 C 0.0601(4) 0.3076(3) 0.5388(3)
H52 H 0.10290 0.34770 0.52490
H53 H -0.01340 0.33970 0.55450
C56 C 0.0577(4) 0.2625(3) 0.4778(3)
C57 C -0.0296(4) 0.2568(3) 0.4430(3)
C58 C -0.1411(4) 0.2918(3) 0.4509(3)
H54 H -0.17370 0.32770 0.48610
C59 C 0.3698(5) -0.0116(3) 0.7335(3)
C60 C 0.2706(5) -0.0275(3) 0.7419(3)
H55 H 0.24220 -0.04270 0.78820
C61 C 0.2107(5) -0.0214(3) 0.6819(3)
H56 H 0.14180 -0.02960 0.68970
C62 C 0.2514(5) -0.0034(3) 0.6114(3)
C63 C 0.3553(5) 0.0096(3) 0.6044(3)
H57 H 0.38660 0.02040 0.55800
C64 C 0.4127(5) 0.0071(3) 0.6624(3)
H58 H 0.48020 0.01770 0.65480
C65 C 0.4270(6) -0.0095(4) 0.7963(4)
H59 H 0.37530 0.00180 0.83720
H60 H 0.46220 0.03520 0.78560
H61 H 0.48090 -0.06420 0.80700
C66 C 0.1876(6) 0.0128(4) 0.5468(3)
H62 H 0.20380 0.06210 0.51630
C67 C 0.2253(6) -0.0597(4) 0.5033(4)
H63 H 0.30310 -0.07400 0.49380
H64 H 0.19080 -0.04330 0.45830
H65 H 0.20640 -0.10890 0.52940
C68 C 0.0693(5) 0.0388(4) 0.5628(3)
H66 H 0.03350 0.04900 0.51870
H67 H 0.04760 0.09070 0.58540
H68 H 0.04910 -0.00630 0.59490
Cl3 Cl 0.75351(13) 0.94804(8) 0.71776(8)
Cl4 Cl 0.17928(15) 0.95487(10) 0.92474(8)
O5 O 0.5408(5) 0.2859(5) 0.9074(4)
C69 C 0.4762(6) 0.2483(5) 0.9174(4)
C70 C 0.4416(10) 0.2167(8) 0.8571(5)
H69 H 0.48240 0.23000 0.81310
H70 H 0.36500 0.24430 0.85180
H71 H 0.45470 0.15540 0.86720
C71 C 0.4199(8) 0.2335(7) 0.9894(4)
H72 H 0.44870 0.25620 1.02440
H73 H 0.43160 0.17270 1.00310
H74 H 0.34300 0.26210 0.98730
O6? O 0.4948(13) 0.3023(10) 0.8604(9)
O7? O 0.5021(8) 0.1413(6) 0.9043(5)
C72? C 0.5001(14) 0.1075(8) 0.9648(6)
C73? C 0.5188(16) 0.0124(8) 0.9829(9)
H75? H 0.53940 -0.01390 0.94020
H76? H 0.57410 -0.01140 1.01530
H77? H 0.45330 0.00260 1.00420
C74? C 0.4721(18) 0.1591(13) 1.0263(8)
H78? H 0.46270 0.21880 1.00840
H79? H 0.53010 0.13910 1.05860
H80? H 0.40550 0.15280 1.05180
O8 O 0.7675(6) 0.4369(5) 0.5653(4)
C75 C 0.7047(6) 0.5043(5) 0.5442(5)
C76 C 0.6351(8) 0.5603(7) 0.5945(6)
H81 H 0.66800 0.54830 0.63980
H82 H 0.56490 0.55020 0.60180
H83 H 0.62640 0.61950 0.57490
C77 C 0.6904(9) 0.5382(7) 0.4695(5)
H84 H 0.71870 0.49210 0.44010
H85 H 0.72890 0.58050 0.45560
H86 H 0.61400 0.56460 0.46280
O9 O 0.5976(6) 0.2972(5) 0.6842(4)
C78 C 0.648(1) 0.2304(8) 0.6586(6)
C79 C 0.7552(9) 0.2153(7) 0.6241(6)
H87 H 0.77590 0.26750 0.61780
H88 H 0.75630 0.19690 0.57780
H89 H 0.80570 0.17110 0.65360
C80 C 0.5922(9) 0.1632(7) 0.6730(6)
H90 H 0.51710 0.18830 0.68850
H91 H 0.62710 0.11950 0.71020
H92 H 0.59610 0.13770 0.62960
O10 O 0.6708(6) -0.0002(5) 0.8820(4)
O11? O 0.608(3) 0.067(2) 0.9102(17)
O12? O 0.654(3) -0.065(2) 0.8872(18)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Os1 Cl1 2.402 1_555 1_555
Br1 C1 1.915 1_555 1_555
O1 H1 0.841 1_555 1_555
O2 H2 0.840 1_555 1_555
N1 H3 0.880 1_555 1_555
N2 Os1 2.102 1_555 1_555
N3 N4 1.383 1_555 1_555
N4 Os1 2.062 1_555 1_555
N5 H4 0.880 1_555 1_555
C1 C2 1.383 1_555 1_555
C2 H5 0.949 1_555 1_555
C3 C2 1.380 1_555 1_555
H6 C3 0.951 1_555 1_555
C4 N1 1.372 1_555 1_555
C5 N1 1.395 1_555 1_555
C6 C5 1.453 1_555 1_555
C7 C6 1.403 1_555 1_555
H7 C7 0.950 1_555 1_555
C8 C7 1.382 1_555 1_555
H8 C8 0.948 1_555 1_555
C9 C8 1.394 1_555 1_555
H9 C9 0.951 1_555 1_555
C10 C9 1.384 1_555 1_555
H10 C10 0.950 1_555 1_555
C11 N2 1.423 1_555 1_555
C12 N2 1.322 1_555 1_555
C13 N4 1.303 1_555 1_555
H11 C13 0.950 1_555 1_555
C14 C13 1.480 1_555 1_555
C15 C14 1.420 1_555 1_555
C16 N5 1.342 1_555 1_555
H12 C16 0.950 1_555 1_555
C17 N5 1.327 1_555 1_555
C18 O2 1.331 1_555 1_555
C19 O1 1.422 1_555 1_555
H13 C19 0.989 1_555 1_555
H14 C19 0.992 1_555 1_555
C20 C17 1.493 1_555 1_555
H15 C20 0.980 1_555 1_555
H16 C20 0.980 1_555 1_555
H17 C20 0.981 1_555 1_555
C21 C12 1.494 1_555 1_555
H18 C21 0.991 1_555 1_555
H19 C21 0.990 1_555 1_555
C22 C5 1.353 1_555 1_555
C23 C4 1.420 1_555 1_555
C24 C1 1.373 1_555 1_555
H20 C24 0.951 1_555 1_555
C25 Os1 2.248 1_555 1_555
C26 Os1 2.206 1_555 1_555
H21 C26 0.950 1_555 1_555
C27 Os1 2.167 1_555 1_555
H22 C27 0.950 1_555 1_555
C28 Os1 2.189 1_555 1_555
C29 Os1 2.152 1_555 1_555
H23 C29 0.951 1_555 1_555
C30 Os1 2.203 1_555 1_555
H24 C30 0.950 1_555 1_555
C31 C25 1.502 1_555 1_555
H25 C31 0.980 1_555 1_555
H26 C31 0.980 1_555 1_555
H27 C31 0.979 1_555 1_555
C32 C28 1.508 1_555 1_555
H28 C32 0.999 1_555 1_555
C33 C32 1.528 1_555 1_555
H29 C33 0.980 1_555 1_555
H30 C33 0.982 1_555 1_555
H31 C33 0.979 1_555 1_555
C34 C32 1.534 1_555 1_555
H32 C34 0.980 1_555 1_555
H33 C34 0.980 1_555 1_555
H34 C34 0.979 1_555 1_555
Os2 Cl2 2.402 1_555 1_555
Br2 C35 1.907 1_555 1_555
O3 H35 0.840 1_555 1_555
O4 H36 0.840 1_555 1_555
N6 H37 0.880 1_555 1_555
N7 Os2 2.092 1_555 1_555
N8 Os2 2.069 1_555 1_555
N9 H38 0.880 1_555 1_555
C35 C36 1.397 1_555 1_555
C36 H39 0.950 1_555 1_555
C37 C36 1.368 1_555 1_555
H40 C37 0.950 1_555 1_555
C38 N6 1.370 1_555 1_555
C39 N6 1.376 1_555 1_555
C40 C39 1.449 1_555 1_555
C41 C40 1.401 1_555 1_555
H41 C41 0.951 1_555 1_555
C42 C41 1.376 1_555 1_555
H42 C42 0.950 1_555 1_555
C43 C42 1.385 1_555 1_555
H43 C43 0.950 1_555 1_555
C44 C43 1.387 1_555 1_555
H44 C44 0.950 1_555 1_555
C45 N7 1.425 1_555 1_555
C46 N7 1.322 1_555 1_555
N10 N8 1.385 1_555 1_555
C47 N8 1.301 1_555 1_555
H45 C47 0.950 1_555 1_555
C48 C47 1.462 1_555 1_555
C49 C48 1.410 1_555 1_555
C50 N9 1.352 1_555 1_555
H46 C50 0.950 1_555 1_555
C51 N9 1.333 1_555 1_555
C52 O4 1.334 1_555 1_555
C53 O3 1.416 1_555 1_555
H47 C53 0.991 1_555 1_555
H48 C53 0.990 1_555 1_555
C54 C51 1.480 1_555 1_555
H49 C54 0.981 1_555 1_555
H50 C54 0.979 1_555 1_555
H51 C54 0.980 1_555 1_555
C55 C46 1.493 1_555 1_555
H52 C55 0.991 1_555 1_555
H53 C55 0.990 1_555 1_555
C56 C39 1.379 1_555 1_555
C57 C38 1.409 1_555 1_555
C58 C35 1.365 1_555 1_555
H54 C58 0.950 1_555 1_555
C59 Os2 2.229 1_555 1_555
C60 Os2 2.208 1_555 1_555
H55 C60 0.951 1_555 1_555
C61 Os2 2.153 1_555 1_555
H56 C61 0.950 1_555 1_555
C62 Os2 2.188 1_555 1_555
C63 Os2 2.169 1_555 1_555
H57 C63 0.951 1_555 1_555
C64 Os2 2.195 1_555 1_555
H58 C64 0.949 1_555 1_555
C65 C59 1.499 1_555 1_555
H59 C65 0.979 1_555 1_555
H60 C65 0.980 1_555 1_555
H61 C65 0.980 1_555 1_555
C66 C62 1.516 1_555 1_555
H62 C66 0.999 1_555 1_555
C67 C66 1.505 1_555 1_555
H63 C67 0.979 1_555 1_555
H64 C67 0.981 1_555 1_555
H65 C67 0.980 1_555 1_555
C68 C66 1.491 1_555 1_555
H66 C68 0.980 1_555 1_555
H67 C68 0.980 1_555 1_555
H68 C68 0.980 1_555 1_555
O5 C69 1.187 1_555 1_555
C69 C70 1.509 1_555 1_555
C70 H69 0.980 1_555 1_555
H70 C70 0.981 1_555 1_555
H71 C70 0.979 1_555 1_555
C71 C69 1.512 1_555 1_555
H72 C71 0.981 1_555 1_555
H73 C71 0.980 1_555 1_555
H74 C71 0.980 1_555 1_555
O8 C75 1.217 1_555 1_555
C75 C76 1.483 1_555 1_555
C76 H81 0.978 1_555 1_555
H82 C76 0.980 1_555 1_555
H83 C76 0.981 1_555 1_555
C77 C75 1.465 1_555 1_555
H84 C77 0.981 1_555 1_555
H85 C77 0.980 1_555 1_555
H86 C77 0.980 1_555 1_555
O9 C78 1.254 1_555 1_555
C78 C79 1.453 1_555 1_555
C79 H87 0.979 1_555 1_555
H88 C79 0.980 1_555 1_555
H89 C79 0.981 1_555 1_555
C80 C78 1.499 1_555 1_555
H90 C80 0.979 1_555 1_555
H91 C80 0.980 1_555 1_555
H92 C80 0.981 1_555 1_555
N3 C12 1.326 1_555 1_555
C3 C4 1.386 1_555 1_555
C6 C11 1.418 1_555 1_555
C10 C11 1.396 1_555 1_555
C14 C18 1.400 1_555 1_555
C15 C16 1.361 1_555 1_555
C15 C19 1.503 1_555 1_555
C17 C18 1.396 1_555 1_555
C21 C22 1.490 1_555 1_555
C22 C23 1.427 1_555 1_555
C23 C24 1.391 1_555 1_555
C25 C26 1.427 1_555 1_555
C25 C30 1.399 1_555 1_555
C26 C27 1.397 1_555 1_555
C27 C28 1.433 1_555 1_555
C28 C29 1.413 1_555 1_555
C29 C30 1.420 1_555 1_555
C37 C38 1.405 1_555 1_555
C40 C45 1.393 1_555 1_555
C44 C45 1.400 1_555 1_555
C46 N10 1.336 1_555 1_555
C48 C52 1.406 1_555 1_555
C49 C50 1.362 1_555 1_555
C49 C53 1.512 1_555 1_555
C51 C52 1.387 1_555 1_555
C55 C56 1.494 1_555 1_555
C56 C57 1.425 1_555 1_555
C57 C58 1.403 1_555 1_555
C59 C60 1.397 1_555 1_555
C59 C64 1.440 1_555 1_555
C60 C61 1.439 1_555 1_555
C61 C62 1.418 1_555 1_555
C62 C63 1.437 1_555 1_555
C63 C64 1.400 1_555 1_555
#END

data_CSD_CIF_XUHQIC
_audit_creation_date 2015-04-08
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD XUHQIC
_database_code_depnum_ccdc_archive 'CCDC 1043628'
_chemical_formula_sum 'C20 H35 Cl4 N3 P2 Ru1'
_chemical_formula_moiety
;
C19 H33 Cl1 N3 P2 Ru1 1+,Cl1 1-,C1 H2 Cl2
;
_journal_coden_Cambridge 155
_journal_volume 431
_journal_year 2015
_journal_page_first 248
_journal_name_full 'Inorg.Chim.Acta '
loop_
_publ_author_name
"J.M.Sears"
"Wei-Chih Lee"
"B.J.Frost"
_chemical_name_systematic
;
chloro-(6-(diisopropylphosphino)-1,3,5-triaza-7-phosphatricyclo[3.3.1.1^3,7^]d
ecane)-(toluene)-ruthenium chloride dichloromethane solvate
;
_cell_volume   2557.280
_exptl_crystal_colour 'yellow orange'
_exptl_crystal_density_diffrn 1.616
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 100
_diffrn_special_details
;
twin

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0308
_refine_ls_wR_factor_gt 0.0308
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a 15.0888(2)
_cell_length_b 11.2885(2)
_cell_length_c 15.5226(2)
_cell_angle_alpha 90
_cell_angle_beta 104.712(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
P 1.05
Ru 1.46
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ru1 Ru 0.86666(2) -0.16436(3) 0.06435(2)
Cl1 Cl 0.83294(7) 0.03899(9) 0.02304(6)
P1 P 0.89056(7) -0.19815(9) -0.07429(6)
N1 N 0.7572(2) -0.3060(3) -0.2099(2)
C1 C 0.7859(3) -0.2862(4) -0.1131(2)
H1 H 0.80520 -0.36690 -0.08890
P2 P 0.72618(7) -0.22598(9) -0.03245(6)
C2 C 0.9657(3) -0.2971(4) -0.1185(3)
H2 H 1.02600 -0.25910 -0.11290
H3 H 0.97540 -0.37230 -0.08450
N2 N 0.9205(2) -0.3210(4) -0.2140(2)
N3 N 0.8403(2) -0.1303(3) -0.2489(2)
C3 C 0.8714(3) -0.0807(4) -0.1581(3)
H4 H 0.82470 -0.02490 -0.14750
H5 H 0.92900 -0.03600 -0.15270
C4 C 0.8305(3) -0.3794(4) -0.2301(3)
H6 H 0.83720 -0.45220 -0.19350
H7 H 0.81110 -0.40360 -0.29340
C5 C 0.9095(3) -0.2114(4) -0.2667(3)
H8 H 0.96910 -0.16970 -0.25420
H9 H 0.89240 -0.23230 -0.33080
C6 C 0.7534(3) -0.1955(4) -0.2609(2)
H10 H 0.70820 -0.14220 -0.24440
H11 H 0.73000 -0.21440 -0.32490
C7 C 0.6679(3) -0.3578(4) -0.0012(3)
H12 H 0.71790 -0.41470 0.02620
C8 C 0.6161(3) -0.3344(5) 0.0701(3)
H13 H 0.65640 -0.29310 0.12070
H14 H 0.56230 -0.28520 0.04500
H15 H 0.59650 -0.40990 0.09040
C9 C 0.6068(3) -0.4228(4) -0.0823(3)
H16 H 0.64170 -0.43660 -0.12670
H17 H 0.58710 -0.49890 -0.06310
H18 H 0.55290 -0.37420 -0.10850
C10 C 0.6439(3) -0.1078(4) -0.0791(2)
H19 H 0.67940 -0.04700 -0.10330
C11 C 0.6091(3) -0.0448(4) -0.0070(3)
H20 H 0.66120 -0.02230 0.04210
H21 H 0.57510 0.02640 -0.03220
H22 H 0.56860 -0.09810 0.01520
C12 C 0.5650(3) -0.1443(4) -0.1570(2)
H23 H 0.58930 -0.18440 -0.20210
H24 H 0.52420 -0.19830 -0.13580
H25 H 0.53070 -0.07380 -0.18310
C13 C 0.8999(3) -0.1116(5) 0.2118(3)
C14 C 0.9805(3) -0.1070(4) 0.1809(3)
H26 H 1.00970 -0.02810 0.17790
C15 C 1.0103(3) -0.2024(5) 0.1400(3)
H27 H 1.06160 -0.19220 0.11060
C16 C 0.9561(5) -0.3081(5) 0.1251(3)
H28 H 0.97080 -0.37390 0.08790
C17 C 0.8750(5) -0.3113(6) 0.1554(4)
H29 H 0.83180 -0.37940 0.13790
C18 C 0.8492(4) -0.2158(7) 0.1999(3)
H30 H 0.78640 -0.21490 0.21010
C19 C 0.8689(5) -0.0040(8) 0.2531(4)
H31 H 0.91320 0.06030 0.25580
H32 H 0.80870 0.02120 0.21700
H33 H 0.86450 -0.02320 0.31350
Cl2 Cl 0.78880(16) 0.38105(19) 0.20073(10)
C20 C 0.7554(3) 0.2932(5) 0.1041(3)
H34 H 0.78060 0.32780 0.05670
H35 H 0.78130 0.21260 0.11710
Cl3 Cl 0.63716(10) 0.28394(18) 0.06658(12)
Ru2 Ru 0.62658(2) 0.17446(3) 0.45193(2)
Cl4 Cl 0.64641(7) -0.03402(9) 0.48365(6)
P3 P 0.61455(7) 0.20100(9) 0.59512(6)
P4 P 0.77438(7) 0.21737(9) 0.54446(6)
N4 N 0.7583(2) 0.2906(3) 0.7294(2)
N5 N 0.5991(2) 0.3166(3) 0.7442(2)
N6 N 0.6703(2) 0.1194(3) 0.7668(2)
C21 C 0.7241(3) 0.2782(4) 0.6325(2)
H36 H 0.70840 0.36150 0.61220
C22 C 0.5488(3) 0.3024(4) 0.6498(3)
H37 H 0.54140 0.38040 0.61960
H38 H 0.48710 0.26930 0.64580
C23 C 0.6315(3) 0.0771(4) 0.6748(3)
H39 H 0.57210 0.03750 0.67100
H40 H 0.67350 0.01830 0.65910
C24 C 0.6919(3) 0.3681(4) 0.7574(3)
H41 H 0.68680 0.44320 0.72360
H42 H 0.71610 0.38730 0.82130
C25 C 0.6080(3) 0.2044(4) 0.7932(3)
H43 H 0.54660 0.16780 0.78350
H44 H 0.63070 0.22110 0.85770
C26 C 0.7599(3) 0.1770(4) 0.7759(2)
H45 H 0.78820 0.19000 0.84010
H46 H 0.79990 0.12170 0.75360
C27 C 0.8383(3) 0.3441(4) 0.5148(2)
H47 H 0.79090 0.40590 0.49100
C28 C 0.8837(3) 0.3194(5) 0.4394(3)
H48 H 0.83930 0.28240 0.38950
H49 H 0.90530 0.39400 0.41960
H50 H 0.93590 0.26590 0.46060
C29 C 0.9057(3) 0.4023(4) 0.5948(3)
H51 H 0.87460 0.41700 0.64210
H52 H 0.95800 0.34930 0.61720
H53 H 0.92740 0.47750 0.57620
C30 C 0.8504(3) 0.0904(4) 0.5831(2)
H54 H 0.81380 0.03250 0.60860
C31 C 0.8768(3) 0.0261(4) 0.5061(3)
H55 H 0.82140 0.00890 0.45900
H56 H 0.91770 0.07660 0.48210
H57 H 0.90810 -0.04820 0.52790
C32 C 0.9355(3) 0.1186(4) 0.6577(3)
H58 H 0.91730 0.15950 0.70610
H59 H 0.96720 0.04470 0.68020
H60 H 0.97680 0.16950 0.63450
C33 C 0.5767(3) 0.1291(4) 0.3035(2)
C34 C 0.4996(3) 0.1422(4) 0.3419(3)
H61 H 0.46140 0.07090 0.34560
C35 C 0.4870(3) 0.2435(4) 0.3877(3)
H62 H 0.43930 0.24390 0.42220
C36 C 0.5519(3) 0.3368(5) 0.4004(3)
H63 H 0.54840 0.40370 0.44170
C37 C 0.6279(3) 0.3263(5) 0.3637(3)
H64 H 0.67870 0.38550 0.38000
C38 C 0.6393(3) 0.2232(5) 0.3141(3)
H65 H 0.69920 0.21040 0.29910
C39 C 0.5921(3) 0.0167(5) 0.2571(3)
H66 H 0.54180 -0.03870 0.25600
H67 H 0.59430 0.03490 0.19600
H68 H 0.65020 -0.01940 0.28920
Cl5 Cl 1.12116(9) -0.05457(10) 0.00824(8)
C40 C 0.7454(3) -0.2810(5) 0.4097(3)
H69 H 0.73750 -0.19400 0.40530
H70 H 0.72090 -0.30900 0.45950
Cl6 Cl 0.86248(9) -0.31506(18) 0.43251(11)
Cl7 Cl 0.68287(11) -0.34659(16) 0.31018(8)
Cl8 Cl 0.66099(9) 0.55702(10) 0.54751(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 Cl1 2.403 1_555 1_555
P1 Ru1 2.302 1_555 1_555
N1 C1 1.471 1_555 1_555
C1 P1 1.833 1_555 1_555
H1 C1 1.000 1_555 1_555
P2 Ru1 2.370 1_555 1_555
C2 P1 1.844 1_555 1_555
H2 C2 0.990 1_555 1_555
H3 C2 0.991 1_555 1_555
N2 C2 1.491 1_555 1_555
N3 C3 1.478 1_555 1_555
C3 P1 1.828 1_555 1_555
H4 C3 0.990 1_555 1_555
H5 C3 0.990 1_555 1_555
C4 N1 1.478 1_555 1_555
H6 C4 0.990 1_555 1_555
H7 C4 0.990 1_555 1_555
C5 N2 1.469 1_555 1_555
H8 C5 0.990 1_555 1_555
H9 C5 0.991 1_555 1_555
C6 N1 1.471 1_555 1_555
H10 C6 0.991 1_555 1_555
H11 C6 0.989 1_555 1_555
C7 P2 1.855 1_555 1_555
H12 C7 1.000 1_555 1_555
C8 C7 1.531 1_555 1_555
H13 C8 0.981 1_555 1_555
H14 C8 0.979 1_555 1_555
H15 C8 0.980 1_555 1_555
C9 C7 1.544 1_555 1_555
H16 C9 0.980 1_555 1_555
H17 C9 0.980 1_555 1_555
H18 C9 0.980 1_555 1_555
C10 P2 1.841 1_555 1_555
H19 C10 1.001 1_555 1_555
C11 C10 1.527 1_555 1_555
H20 C11 0.979 1_555 1_555
H21 C11 0.980 1_555 1_555
H22 C11 0.980 1_555 1_555
C12 C10 1.523 1_555 1_555
H23 C12 0.980 1_555 1_555
H24 C12 0.981 1_555 1_555
H25 C12 0.979 1_555 1_555
C13 Ru1 2.294 1_555 1_555
C14 Ru1 2.250 1_555 1_555
H26 C14 1.000 1_555 1_555
C15 Ru1 2.229 1_555 1_555
H27 C15 1.000 1_555 1_555
C16 Ru1 2.167 1_555 1_555
H28 C16 1.000 1_555 1_555
C17 Ru1 2.162 1_555 1_555
H29 C17 1.000 1_555 1_555
C18 Ru1 2.262 1_555 1_555
H30 C18 1.000 1_555 1_555
C19 C13 1.502 1_555 1_555
H31 C19 0.980 1_555 1_555
H32 C19 0.981 1_555 1_555
H33 C19 0.981 1_555 1_555
Cl2 C20 1.762 1_555 1_555
C20 H34 0.990 1_555 1_555
H35 C20 0.991 1_555 1_555
Cl3 C20 1.734 1_555 1_555
Ru2 Cl4 2.407 1_555 1_555
P3 Ru2 2.295 1_555 1_555
P4 Ru2 2.376 1_555 1_555
N4 C21 1.468 1_555 1_555
N5 C22 1.478 1_555 1_555
N6 C23 1.478 1_555 1_555
C21 P3 1.828 1_555 1_555
H36 C21 1.001 1_555 1_555
C22 P3 1.855 1_555 1_555
H37 C22 0.990 1_555 1_555
H38 C22 0.990 1_555 1_555
C23 P3 1.841 1_555 1_555
H39 C23 0.990 1_555 1_555
H40 C23 0.990 1_555 1_555
C24 N4 1.476 1_555 1_555
H41 C24 0.990 1_555 1_555
H42 C24 0.990 1_555 1_555
C25 N5 1.466 1_555 1_555
H43 C25 0.990 1_555 1_555
H44 C25 0.991 1_555 1_555
C26 N4 1.469 1_555 1_555
H45 C26 0.990 1_555 1_555
H46 C26 0.990 1_555 1_555
C27 P4 1.848 1_555 1_555
H47 C27 1.000 1_555 1_555
C28 C27 1.524 1_555 1_555
H48 C28 0.980 1_555 1_555
H49 C28 0.980 1_555 1_555
H50 C28 0.981 1_555 1_555
C29 C27 1.538 1_555 1_555
H51 C29 0.981 1_555 1_555
H52 C29 0.981 1_555 1_555
H53 C29 0.979 1_555 1_555
C30 P4 1.839 1_555 1_555
H54 C30 1.000 1_555 1_555
C31 C30 1.535 1_555 1_555
H55 C31 0.980 1_555 1_555
H56 C31 0.981 1_555 1_555
H57 C31 0.980 1_555 1_555
C32 C30 1.528 1_555 1_555
H58 C32 0.979 1_555 1_555
H59 C32 0.981 1_555 1_555
H60 C32 0.981 1_555 1_555
C33 Ru2 2.293 1_555 1_555
C34 Ru2 2.249 1_555 1_555
H61 C34 1.000 1_555 1_555
C35 Ru2 2.229 1_555 1_555
H62 C35 1.000 1_555 1_555
C36 Ru2 2.193 1_555 1_555
H63 C36 1.001 1_555 1_555
C37 Ru2 2.197 1_555 1_555
H64 C37 1.000 1_555 1_555
C38 Ru2 2.264 1_555 1_555
H65 C38 0.999 1_555 1_555
C39 C33 1.506 1_555 1_555
H66 C39 0.980 1_555 1_555
H67 C39 0.979 1_555 1_555
H68 C39 0.980 1_555 1_555
C40 H69 0.990 1_555 1_555
H70 C40 0.990 1_555 1_555
Cl6 C40 1.754 1_555 1_555
Cl7 C40 1.756 1_555 1_555
C1 P2 1.848 1_555 1_555
N2 C4 1.473 1_555 1_555
N3 C5 1.467 1_555 1_555
N3 C6 1.474 1_555 1_555
C13 C14 1.417 1_555 1_555
C13 C18 1.390 1_555 1_555
C14 C15 1.382 1_555 1_555
C15 C16 1.432 1_555 1_555
C16 C17 1.419 1_555 1_555
C17 C18 1.388 1_555 1_555
P4 C21 1.855 1_555 1_555
N5 C24 1.482 1_555 1_555
N6 C25 1.472 1_555 1_555
N6 C26 1.474 1_555 1_555
C33 C34 1.443 1_555 1_555
C33 C38 1.403 1_555 1_555
C34 C35 1.385 1_555 1_555
C35 C36 1.417 1_555 1_555
C36 C37 1.409 1_555 1_555
C37 C38 1.430 1_555 1_555
#END

data_CSD_CIF_XUXLUZ
_audit_creation_date 2015-09-17
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD XUXLUZ
_database_code_depnum_ccdc_archive 'CCDC 1425454'
_chemical_formula_sum 'C37 H30 Cl4 P2 Pt1 Te1'
_chemical_formula_moiety
;
C36 H28 Cl1 P2 Pt1 Te1 1+,C1 H2 Cl2,Cl1 1-
;
_journal_coden_Cambridge 4
_journal_volume 134
_journal_year 2012
_journal_page_first 12230
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"Tzu-Pin Lin"
"F.P.Gabbai"
_chemical_name_systematic
;
chloro-(((tellanyl)di-2,1-phenylene)bis(diphenylphosphine))-platinum chloride 
dichloromethane solvate
;
_cell_volume   3573.873
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.86
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 110
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0271
_refine_ls_wR_factor_gt 0.0271
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 9.347(2)
_cell_length_b 38.247(8)
_cell_length_c 11.0355(19)
_cell_angle_alpha 90
_cell_angle_beta 115.056(6)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
P 1.05
Pt 1.36
Te 1.47
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pt1 Pt 0.225467(19) 0.133936(4) 0.920161(16)
Te1 Te -0.00640(3) 0.100205(7) 0.75235(3)
Cl1 Cl 0.42878(13) 0.16537(3) 1.08634(11)
P1 P 0.35670(13) 0.08160(3) 0.96016(11)
P2 P 0.07868(13) 0.18305(3) 0.83520(11)
C1 C 0.3056(5) 0.05115(12) 1.0616(4)
C2 C 0.3373(6) 0.06055(13) 1.1931(4)
H1 H 0.38230 0.08270 1.22670
C3 C 0.3033(6) 0.03771(14) 1.2742(5)
H2 H 0.32700 0.04410 1.36390
C4 C 0.2348(5) 0.00558(13) 1.2256(5)
H3 H 0.21170 -0.01000 1.28200
C5 C 0.2000(6) -0.00388(12) 1.0952(5)
H4 H 0.15200 -0.02580 1.06180
C6 C 0.2354(5) 0.01884(12) 1.0124(5)
H5 H 0.21180 0.01230 0.92290
C7 C 0.5704(5) 0.08306(11) 1.0298(4)
C8 C 0.6667(5) 0.06238(13) 1.1375(5)
H6 H 0.62150 0.04700 1.17920
C9 C 0.8296(6) 0.06453(15) 1.1830(5)
H7 H 0.89630 0.05060 1.25660
C10 C 0.8952(6) 0.08687(15) 1.1219(6)
H8 H 1.00670 0.08790 1.15300
C11 C 0.8004(6) 0.10760(14) 1.0162(6)
H9 H 0.84630 0.12300 0.97490
C12 C 0.6387(6) 0.10590(12) 0.9706(5)
H10 H 0.57320 0.12040 0.89840
C13 C 0.2938(5) 0.06040(11) 0.7969(4)
C14 C 0.3910(5) 0.03695(12) 0.7697(5)
H11 H 0.49530 0.03270 0.83520
C15 C 0.3362(6) 0.01975(12) 0.6473(4)
H12 H 0.40310 0.00410 0.62850
C16 C 0.1832(5) 0.02563(12) 0.5531(4)
H13 H 0.14520 0.01360 0.47010
C17 C 0.0847(5) 0.04877(12) 0.5776(4)
H14 H -0.02030 0.05250 0.51230
C18 C 0.1411(5) 0.06653(11) 0.6989(4)
C19 C -0.0740(5) 0.14142(11) 0.6074(4)
C20 C -0.1591(5) 0.13506(12) 0.4710(5)
H15 H -0.17970 0.11180 0.43820
C21 C -0.2133(6) 0.16313(13) 0.3838(5)
H16 H -0.26880 0.15900 0.29050
C22 C -0.1871(6) 0.19713(12) 0.4319(5)
H17 H -0.22750 0.21620 0.37170
C23 C -0.1023(5) 0.20344(12) 0.5676(5)
H18 H -0.08510 0.22680 0.59990
C24 C -0.0419(5) 0.17558(11) 0.6575(4)
C25 C 0.1834(5) 0.22341(11) 0.8408(4)
C26 C 0.2714(5) 0.22620(12) 0.7653(5)
H19 H 0.27510 0.20710 0.71160
C27 C 0.3534(6) 0.25682(13) 0.7689(5)
H20 H 0.41020 0.25890 0.71540
C28 C 0.3523(6) 0.28408(13) 0.8499(5)
H21 H 0.40980 0.30480 0.85340
C29 C 0.2682(7) 0.28133(13) 0.9254(5)
H22 H 0.26890 0.30020 0.98170
C30 C 0.1818(6) 0.25134(13) 0.9210(5)
H23 H 0.12220 0.24990 0.97240
C31 C -0.0489(5) 0.19210(11) 0.9186(5)
C32 C -0.2076(6) 0.20097(13) 0.8501(6)
H24 H -0.25370 0.20380 0.75570
C33 C -0.2985(6) 0.20573(14) 0.9222(6)
H25 H -0.40760 0.21110 0.87580
C34 C -0.2317(7) 0.20272(14) 1.0596(6)
H26 H -0.29440 0.20640 1.10730
C35 C -0.0750(6) 0.19447(13) 1.1273(6)
H27 H -0.02880 0.19260 1.22210
C36 C 0.0160(6) 0.18883(12) 1.0575(5)
H28 H 0.12410 0.18270 1.10480
Cl2 Cl -0.29491(14) 0.06027(3) 0.52778(12)
Cl3 Cl 0.22766(19) 0.12251(4) 1.4188(2)
Cl4 Cl 0.5226(2) 0.14657(4) 1.63257(15)
C37 C 0.4082(7) 0.11067(16) 1.5432(7)
H29 H 0.46820 0.09750 1.50270
H30 H 0.39060 0.09490 1.60660
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt1 Te1 2.528 1_555 1_555
Te1 C18 2.144 1_555 1_555
Cl1 Pt1 2.338 1_555 1_555
P1 Pt1 2.291 1_555 1_555
P2 Pt1 2.280 1_555 1_555
C1 P1 1.814 1_555 1_555
C2 C1 1.400 1_555 1_555
H1 C2 0.949 1_555 1_555
C3 C2 1.381 1_555 1_555
H2 C3 0.950 1_555 1_555
C4 C3 1.385 1_555 1_555
H3 C4 0.950 1_555 1_555
C5 C4 1.382 1_555 1_555
H4 C5 0.949 1_555 1_555
C6 C1 1.397 1_555 1_555
H5 C6 0.950 1_555 1_555
C7 P1 1.812 1_555 1_555
C8 C7 1.394 1_555 1_555
H6 C8 0.949 1_555 1_555
C9 C8 1.389 1_555 1_555
H7 C9 0.950 1_555 1_555
C10 C9 1.382 1_555 1_555
H8 C10 0.950 1_555 1_555
C11 C10 1.378 1_555 1_555
H9 C11 0.951 1_555 1_555
C12 C7 1.397 1_555 1_555
H10 C12 0.951 1_555 1_555
C13 P1 1.831 1_555 1_555
C14 C13 1.397 1_555 1_555
H11 C14 0.950 1_555 1_555
C15 C14 1.391 1_555 1_555
H12 C15 0.950 1_555 1_555
C16 C15 1.385 1_555 1_555
H13 C16 0.949 1_555 1_555
C17 C16 1.384 1_555 1_555
H14 C17 0.951 1_555 1_555
C18 C13 1.398 1_555 1_555
C19 Te1 2.142 1_555 1_555
C20 C19 1.394 1_555 1_555
H15 C20 0.949 1_555 1_555
C21 C20 1.386 1_555 1_555
H16 C21 0.950 1_555 1_555
C22 C21 1.387 1_555 1_555
H17 C22 0.950 1_555 1_555
C23 C22 1.387 1_555 1_555
H18 C23 0.950 1_555 1_555
C24 P2 1.824 1_555 1_555
C25 P2 1.815 1_555 1_555
C26 C25 1.401 1_555 1_555
H19 C26 0.950 1_555 1_555
C27 C26 1.391 1_555 1_555
H20 C27 0.950 1_555 1_555
C28 C27 1.376 1_555 1_555
H21 C28 0.949 1_555 1_555
C29 C28 1.370 1_555 1_555
H22 C29 0.951 1_555 1_555
C30 C25 1.391 1_555 1_555
H23 C30 0.950 1_555 1_555
C31 P2 1.822 1_555 1_555
C32 C31 1.392 1_555 1_555
H24 C32 0.950 1_555 1_555
C33 C32 1.400 1_555 1_555
H25 C33 0.950 1_555 1_555
C34 C33 1.379 1_555 1_555
H26 C34 0.950 1_555 1_555
C35 C34 1.370 1_555 1_555
H27 C35 0.950 1_555 1_555
C36 C31 1.395 1_555 1_555
H28 C36 0.950 1_555 1_555
Cl3 C37 1.725 1_555 1_555
Cl4 C37 1.763 1_555 1_555
C37 H29 0.990 1_555 1_555
H30 C37 0.989 1_555 1_555
C5 C6 1.398 1_555 1_555
C11 C12 1.378 1_555 1_555
C17 C18 1.390 1_555 1_555
C19 C24 1.401 1_555 1_555
C23 C24 1.401 1_555 1_555
C29 C30 1.392 1_555 1_555
C35 C36 1.385 1_555 1_555
#END

data_CSD_CIF_YAYSOG
_audit_creation_date 1994-08-08
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD YAYSOG
_chemical_formula_sum 'C82 H78 Cl4 P6 Re2'
_chemical_formula_moiety
;
C82 H78 Cl3 P6 Re2 1+,Cl1 1-
;
_journal_coden_Cambridge 155
_journal_volume 212
_journal_year 1993
_journal_page_first 157
_journal_name_full 'Inorg.Chim.Acta '
loop_
_publ_author_name
"M.T.Costello"
"P.W.Schrier"
"P.E.Fanwick"
"R.A.Walton"
_chemical_name_systematic
;
tris(μ₂-Chloro)-bis(1,1,1-tris(diphenylphosphinomethyl) ethane)-di-rhenium 
chloride
;
_cell_volume   3862.752
_exptl_crystal_colour 'black'
_exptl_crystal_density_diffrn 1.517
_exptl_special_details
;
Coordinates for missing C atoms supplied by author

;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.04
_refine_ls_wR_factor_gt 0.04
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 12.868(2)
_cell_length_b 13.174(1)
_cell_length_c 25.432(3)
_cell_angle_alpha 94.761(8)
_cell_angle_beta 96.76(1)
_cell_angle_gamma 114.235(8)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.71
P 1.05
Re 1.38
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Re1 Re 0.07372(3) 0.28338(3) 0.18555(2)
Re2 Re 0.03232(3) 0.23631(3) 0.30446(2)
Cl1 Cl 0.1602(2) 0.1974(2) 0.2486(1)
Cl2 Cl -0.1017(2) 0.1700(2) 0.2191(1)
Cl3 Cl 0.1008(2) 0.4133(2) 0.2664(1)
P1 P 0.0445(2) 0.1421(2) 0.1155(1)
P2 P 0.2450(2) 0.4037(2) 0.1561(1)
P3 P -0.0180(2) 0.3614(2) 0.1265(1)
P4 P -0.1008(2) 0.2717(2) 0.3504(1)
P5 P -0.0277(2) 0.0595(2) 0.3343(1)
P6 P 0.1665(2) 0.3121(2) 0.3849(1)
C1 C 0.0430(9) 0.1938(9) 0.0498(4)
C2 C 0.2346(9) 0.3608(8) 0.0842(4)
C3 C 0.0515(9) 0.3907(9) 0.0666(4)
C4 C 0.1144(9) 0.3194(9) 0.0499(4)
C5 C 0.133(1) 0.335(1) -0.0074(5)
C6 C -0.0874(9) 0.2468(9) 0.4206(5)
C7 C -0.0694(9) 0.0626(9) 0.4007(5)
C8 C 0.1103(9) 0.2432(9) 0.4423(5)
C9 C -0.0222(9) 0.1761(9) 0.4383(4)
C10 C -0.045(1) 0.150(1) 0.4947(5)
C11 C -0.0886(9) 0.0104(8) 0.1066(5)
C12 C -0.168(1) -0.032(1) 0.0594(5)
C13 C -0.263(1) -0.135(1) 0.0543(7)
C14 C -0.278(1) -0.195(1) 0.0962(6)
C15 C -0.199(1) -0.155(1) 0.1419(6)
C16 C -0.105(1) -0.053(1) 0.1464(5)
C17 C 0.1481(9) 0.0794(8) 0.1128(4)
C18 C 0.120(1) -0.022(1) 0.0811(5)
C19 C 0.201(1) -0.063(1) 0.0739(5)
C20 C 0.312(1) -0.004(1) 0.0992(6)
C21 C 0.343(1) 0.095(1) 0.1327(6)
C22 C 0.262(1) 0.1358(9) 0.1403(5)
C23 C 0.3855(9) 0.4124(9) 0.1874(5)
C24 C 0.473(1) 0.421(1) 0.1594(6)
C25 C 0.576(1) 0.427(1) 0.1856(7)
C26 C 0.598(1) 0.428(1) 0.2388(7)
C27 C 0.510(1) 0.420(1) 0.2673(6)
C28 C 0.405(1) 0.414(1) 0.2432(5)
C29 C 0.2867(9) 0.5559(9) 0.1617(5)
C30 C 0.283(1) 0.614(1) 0.2079(6)
C31 C 0.320(1) 0.731(1) 0.2149(6)
C32 C 0.358(1) 0.789(1) 0.1748(6)
C33 C 0.364(2) 0.734(1) 0.1291(6)
C34 C 0.328(2) 0.619(1) 0.1222(6)
C35 C -0.0202(9) 0.4942(9) 0.1528(5)
C36 C -0.078(1) 0.492(1) 0.1959(6)
C37 C -0.088(1) 0.584(1) 0.2177(6)
C38 C -0.039(1) 0.682(1) 0.1981(6)
C39 C 0.019(1) 0.689(1) 0.1552(7)
C40 C 0.030(1) 0.595(1) 0.1334(5)
C41 C -0.1722(9) 0.284(1) 0.0967(5)
C42 C -0.236(1) 0.175(1) 0.1007(6)
C43 C -0.354(1) 0.119(1) 0.0762(7)
C44 C -0.403(1) 0.176(1) 0.0461(8)
C45 C -0.339(1) 0.288(1) 0.0419(7)
C46 C -0.223(1) 0.343(1) 0.0663(6)
C47 C -0.1056(9) 0.4099(9) 0.3614(5)
C48 C -0.0178(9) 0.5099(9) 0.3557(5)
C49 C -0.026(1) 0.611(1) 0.3684(6)
C50 C -0.121(1) 0.612(1) 0.3853(6)
C51 C -0.210(1) 0.514(1) 0.3904(7)
C52 C -0.204(1) 0.411(1) 0.3782(6)
C53 C -0.2516(8) 0.1880(9) 0.3224(5)
C54 C -0.327(1) 0.102(1) 0.3457(6)
C55 C -0.444(1) 0.039(1) 0.3191(8)
C56 C -0.480(1) 0.069(1) 0.2705(7)
C57 C -0.404(1) 0.154(1) 0.2485(7)
C58 C -0.293(1) 0.212(1) 0.2744(6)
C59 C 0.0790(9) 0.0014(8) 0.3404(4)
C60 C 0.1047(9) -0.0372(9) 0.2931(5)
C61 C 0.184(1) -0.084(1) 0.2935(6)
C62 C 0.238(1) -0.093(1) 0.3426(6)
C63 C 0.215(1) -0.056(1) 0.3890(6)
C64 C 0.135(1) -0.008(1) 0.3880(6)
C65 C -0.1539(9) -0.0670(9) 0.2994(5)
C66 C -0.248(1) -0.0596(9) 0.2701(5)
C67 C -0.346(1) -0.156(1) 0.2487(6)
C68 C -0.356(1) -0.259(1) 0.2561(7)
C69 C -0.261(1) -0.270(1) 0.2844(7)
C70 C -0.162(1) -0.173(1) 0.3061(6)
C71 C 0.3088(9) 0.3086(9) 0.3959(5)
C72 C 0.337(1) 0.238(1) 0.3648(5)
C73 C 0.440(1) 0.228(1) 0.3786(6)
C74 C 0.513(1) 0.285(1) 0.4240(6)
C75 C 0.489(1) 0.357(1) 0.4548(7)
C76 C 0.384(1) 0.370(1) 0.4416(7)
C77 C 0.214(1) 0.4628(9) 0.4067(5)
C78 C 0.183(1) 0.507(1) 0.4500(6)
C79 C 0.222(1) 0.622(1) 0.4632(7)
C80 C 0.288(2) 0.693(1) 0.4335(8)
C81 C 0.322(1) 0.651(1) 0.3907(7)
C82 C 0.285(1) 0.536(1) 0.3771(6)
Cl4 Cl 0.441(2) 0.383(2) 0.0172(9)
Cl5 Cl 0.464(2) 0.533(2) 0.026(1)
H1 H -0.03600 0.17500 0.03500
H2 H 0.07000 0.15300 0.02600
H3 H 0.26000 0.30200 0.08000
H4 H 0.28800 0.42400 0.07000
H5 H 0.10700 0.46900 0.07300
H6 H -0.00600 0.38300 0.03700
H7 H 0.17800 0.29700 -0.01900
H8 H 0.17300 0.41200 -0.01100
H9 H 0.06100 0.30400 -0.03100
H10 H -0.16400 0.21200 0.42900
H11 H -0.04900 0.32000 0.44300
H12 H -0.04700 0.01200 0.41900
H13 H -0.15300 0.03200 0.39500
H14 H 0.13700 0.30000 0.47300
H15 H 0.14500 0.19200 0.44900
H16 H -0.12300 0.09500 0.49300
H17 H -0.03400 0.21600 0.51700
H18 H 0.00500 0.12000 0.51000
H19 H -0.15800 0.01000 0.02900
H20 H -0.31700 -0.16400 0.02200
H21 H -0.34600 -0.26600 0.09300
H22 H -0.20900 -0.19900 0.17100
H23 H -0.04800 -0.02500 0.18000
H24 H 0.04000 -0.06600 0.06400
H25 H 0.17900 -0.13300 0.05100
H26 H 0.37000 -0.03200 0.09400
H27 H 0.42300 0.13700 0.15000
H28 H 0.28300 0.20400 0.16500
H29 H 0.46300 0.42500 0.12100
H30 H 0.63500 0.42900 0.16400
H31 H 0.67200 0.43500 0.25600
H32 H 0.52300 0.41800 0.30600
H33 H 0.34400 0.40900 0.26400
H34 H 0.25300 0.57300 0.23700
H35 H 0.31900 0.76900 0.24900
H36 H 0.38000 0.86900 0.17900
H37 H 0.39600 0.77700 0.10100
H38 H 0.33500 0.58200 0.08900
H39 H -0.11200 0.42100 0.21100
H40 H -0.12900 0.58100 0.24800
H41 H -0.04600 0.74800 0.21400
H42 H 0.05400 0.76100 0.14200
H43 H 0.07200 0.59900 0.10400
H44 H -0.20100 0.13400 0.12100
H45 H -0.40100 0.04000 0.07900
H46 H -0.48300 0.13800 0.02900
H47 H -0.37400 0.32700 0.02100
H48 H -0.17700 0.42100 0.06300
H49 H 0.05100 0.50900 0.34400
H50 H 0.03800 0.68200 0.36400
H51 H -0.12500 0.68300 0.39400
H52 H -0.27700 0.51700 0.40300
H53 H -0.26900 0.34000 0.38200
H54 H -0.30000 0.08600 0.38100
H55 H -0.49700 -0.02400 0.33400
H56 H -0.56000 0.02800 0.25300
H57 H -0.43000 0.17400 0.21400
H58 H -0.23900 0.27300 0.25800
H59 H 0.06700 -0.03000 0.25900
H60 H 0.20000 -0.11100 0.26000
H61 H 0.29300 -0.12600 0.34200
H62 H 0.25300 -0.06200 0.42300
H63 H 0.11900 0.02000 0.42100
H64 H -0.24600 0.01400 0.26500
H65 H -0.41000 -0.14800 0.22800
H66 H -0.42600 -0.32500 0.24200
H67 H -0.26500 -0.34400 0.28700
H68 H -0.09700 -0.18000 0.32600
H69 H 0.28400 0.19500 0.33200
H70 H 0.45900 0.17800 0.35500
H71 H 0.58100 0.27300 0.43400
H72 H 0.54200 0.40000 0.48800
H73 H 0.36700 0.42300 0.46300
H74 H 0.13300 0.45600 0.47200
H75 H 0.20200 0.65200 0.49500
H76 H 0.31200 0.77300 0.44200
H77 H 0.37300 0.70300 0.37000
H78 H 0.31100 0.50700 0.34700
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Re1 Cl1 2.451 1_555 1_555
Re2 Cl1 2.472 1_555 1_555
Cl2 Re1 2.440 1_555 1_555
Cl3 Re1 2.457 1_555 1_555
P1 Re1 2.344 1_555 1_555
P2 Re1 2.377 1_555 1_555
P3 Re1 2.354 1_555 1_555
P4 Re2 2.357 1_555 1_555
P5 Re2 2.356 1_555 1_555
P6 Re2 2.362 1_555 1_555
C1 P1 1.857 1_555 1_555
C2 P2 1.841 1_555 1_555
C3 P3 1.845 1_555 1_555
C4 C1 1.527 1_555 1_555
C5 C4 1.521 1_555 1_555
C6 P4 1.843 1_555 1_555
C7 P5 1.833 1_555 1_555
C8 P6 1.846 1_555 1_555
C9 C6 1.548 1_555 1_555
C10 C9 1.536 1_555 1_555
C11 P1 1.844 1_555 1_555
C12 C11 1.389 1_555 1_555
C13 C12 1.387 1_555 1_555
C14 C13 1.364 1_555 1_555
C15 C14 1.357 1_555 1_555
C16 C11 1.346 1_555 1_555
C17 P1 1.839 1_555 1_555
C18 C17 1.386 1_555 1_555
C19 C18 1.379 1_555 1_555
C20 C19 1.359 1_555 1_555
C21 C20 1.376 1_555 1_555
C22 C17 1.403 1_555 1_555
C23 P2 1.842 1_555 1_555
C24 C23 1.373 1_555 1_555
C25 C24 1.380 1_555 1_555
C26 C25 1.347 1_555 1_555
C27 C26 1.388 1_555 1_555
C28 C23 1.409 1_555 1_555
C29 P2 1.838 1_555 1_555
C30 C29 1.365 1_555 1_555
C31 C30 1.402 1_555 1_555
C32 C31 1.343 1_555 1_555
C33 C32 1.345 1_555 1_555
C34 C29 1.373 1_555 1_555
C35 P3 1.833 1_555 1_555
C36 C35 1.391 1_555 1_555
C37 C36 1.351 1_555 1_555
C38 C37 1.351 1_555 1_555
C39 C38 1.381 1_555 1_555
C40 C35 1.380 1_555 1_555
C41 P3 1.846 1_555 1_555
C42 C41 1.350 1_555 1_555
C43 C42 1.421 1_555 1_555
C44 C43 1.385 1_555 1_555
C45 C44 1.384 1_555 1_555
C46 C41 1.424 1_555 1_555
C47 P4 1.846 1_555 1_555
C48 C47 1.372 1_555 1_555
C49 C48 1.393 1_555 1_555
C50 C49 1.347 1_555 1_555
C51 C50 1.358 1_555 1_555
C52 C47 1.388 1_555 1_555
C53 P4 1.810 1_555 1_555
C54 C53 1.386 1_555 1_555
C55 C54 1.433 1_555 1_555
C56 C55 1.412 1_555 1_555
C57 C56 1.363 1_555 1_555
C58 C53 1.387 1_555 1_555
C59 P5 1.824 1_555 1_555
C60 C59 1.395 1_555 1_555
C61 C60 1.392 1_555 1_555
C62 C61 1.394 1_555 1_555
C63 C62 1.350 1_555 1_555
C64 C59 1.376 1_555 1_555
C65 P5 1.843 1_555 1_555
C66 C65 1.388 1_555 1_555
C67 C66 1.381 1_555 1_555
C68 C67 1.341 1_555 1_555
C69 C68 1.410 1_555 1_555
C70 C65 1.384 1_555 1_555
C71 P6 1.840 1_555 1_555
C72 C71 1.358 1_555 1_555
C73 C72 1.392 1_555 1_555
C74 C73 1.342 1_555 1_555
C75 C74 1.335 1_555 1_555
C76 C71 1.370 1_555 1_555
C77 P6 1.834 1_555 1_555
C78 C77 1.378 1_555 1_555
C79 C78 1.383 1_555 1_555
C80 C79 1.335 1_555 1_555
C81 C80 1.376 1_555 1_555
C82 C77 1.375 1_555 1_555
H1 C1 0.961 1_555 1_555
H2 C1 0.962 1_555 1_555
H3 C2 0.959 1_555 1_555
H4 C2 0.967 1_555 1_555
H5 C3 0.970 1_555 1_555
H6 C3 0.959 1_555 1_555
H7 C5 0.963 1_555 1_555
H8 C5 0.949 1_555 1_555
H9 C5 0.950 1_555 1_555
H10 C6 0.960 1_555 1_555
H11 C6 0.975 1_555 1_555
H12 C7 0.960 1_555 1_555
H13 C7 0.969 1_555 1_555
H14 C8 0.957 1_555 1_555
H15 C8 0.965 1_555 1_555
H16 C10 0.960 1_555 1_555
H17 C10 0.947 1_555 1_555
H18 C10 0.947 1_555 1_555
H19 C12 0.978 1_555 1_555
H20 C13 0.948 1_555 1_555
H21 C14 0.973 1_555 1_555
H22 C15 0.966 1_555 1_555
H23 C16 0.991 1_555 1_555
H24 C18 0.974 1_555 1_555
H25 C19 0.963 1_555 1_555
H26 C20 0.976 1_555 1_555
H27 C21 0.972 1_555 1_555
H28 C22 0.971 1_555 1_555
H29 C24 0.979 1_555 1_555
H30 C25 0.981 1_555 1_555
H31 C26 0.964 1_555 1_555
H32 C27 0.983 1_555 1_555
H33 C28 0.981 1_555 1_555
H34 C30 0.975 1_555 1_555
H35 C31 0.969 1_555 1_555
H36 C32 0.965 1_555 1_555
H37 C33 0.973 1_555 1_555
H38 C34 0.972 1_555 1_555
H39 C36 0.988 1_555 1_555
H40 C37 0.978 1_555 1_555
H41 C38 0.971 1_555 1_555
H42 C39 0.976 1_555 1_555
H43 C40 0.966 1_555 1_555
H44 C42 0.976 1_555 1_555
H45 C43 0.980 1_555 1_555
H46 C44 0.967 1_555 1_555
H47 C45 0.963 1_555 1_555
H48 C46 0.970 1_555 1_555
H49 C48 0.971 1_555 1_555
H50 C49 0.986 1_555 1_555
H51 C50 0.967 1_555 1_555
H52 C51 0.969 1_555 1_555
H53 C52 0.988 1_555 1_555
H54 C54 0.995 1_555 1_555
H55 C55 0.973 1_555 1_555
H56 C56 0.972 1_555 1_555
H57 C57 0.996 1_555 1_555
H58 C58 0.984 1_555 1_555
H59 C60 0.974 1_555 1_555
H60 C61 0.973 1_555 1_555
H61 C62 0.972 1_555 1_555
H62 C63 0.968 1_555 1_555
H63 C64 0.967 1_555 1_555
H64 C66 0.979 1_555 1_555
H65 C67 0.972 1_555 1_555
H66 C68 0.962 1_555 1_555
H67 C69 0.963 1_555 1_555
H68 C70 0.967 1_555 1_555
H69 C72 0.976 1_555 1_555
H70 C73 0.977 1_555 1_555
H71 C74 0.961 1_555 1_555
H72 C75 0.983 1_555 1_555
H73 C76 0.960 1_555 1_555
H74 C78 0.985 1_555 1_555
H75 C79 0.978 1_555 1_555
H76 C80 0.965 1_555 1_555
H77 C81 0.974 1_555 1_555
H78 C82 0.980 1_555 1_555
Re2 Cl2 2.453 1_555 1_555
Re2 Cl3 2.457 1_555 1_555
C2 C4 1.537 1_555 1_555
C3 C4 1.535 1_555 1_555
C7 C9 1.549 1_555 1_555
C8 C9 1.551 1_555 1_555
C15 C16 1.375 1_555 1_555
C21 C22 1.379 1_555 1_555
C27 C28 1.384 1_555 1_555
C33 C34 1.379 1_555 1_555
C39 C40 1.382 1_555 1_555
C45 C46 1.399 1_555 1_555
C51 C52 1.402 1_555 1_555
C57 C58 1.363 1_555 1_555
C63 C64 1.411 1_555 1_555
C69 C70 1.393 1_555 1_555
C75 C76 1.435 1_555 1_555
C81 C82 1.387 1_555 1_555
#END

data_CSD_CIF_YEPCUR
_audit_creation_date 1995-06-12
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD YEPCUR
_database_code_depnum_ccdc_fiz 'CSD 58251'
_chemical_formula_sum 'C36 H30 Cl2 N2 P2 S1'
_chemical_formula_moiety
;
C36 H30 Cl1 N2 P2 S1 1+,Cl1 1-
;
_journal_coden_Cambridge 29
_journal_volume 620
_journal_year 1994
_journal_page_first 1986
_journal_name_full 'Z.Anorg.Allg.Chem. '
loop_
_publ_author_name
"H.Folkerts"
"D.Nusshar"
"F.Weller"
"K.Dehnicke"
"J.Magull"
"W.Hiller"
_chemical_name_systematic
;
bis((Triphenylphosphino)imino)chlorosulfanyl chloride
;
_cell_volume   3222.842
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.351
_exptl_special_details
;
Moisture-sensitive
coordinates for C42 were missing - these have been calculated
;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.042
_refine_ls_wR_factor_gt 0.042
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 11.086(1)
_cell_length_b 16.038(1)
_cell_length_c 18.405(1)
_cell_angle_alpha 90
_cell_angle_beta 99.98(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
P 1.05
S 1.10
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.1301(1) 0.3125(1) 0.1502(1)
Cl2 Cl 0.5820(1) 0.2830(1) 0.2564(1)
S1 S 0.3162(1) 0.2986(1) 0.2464(1)
P1 P 0.2462(1) 0.1977(1) 0.3605(1)
P2 P 0.3281(1) 0.4687(1) 0.2898(1)
N1 N 0.2928(2) 0.2146(1) 0.2826(1)
N2 N 0.3043(2) 0.3695(1) 0.3028(1)
C1 C 0.1095(2) 0.2528(2) 0.3708(1)
C2 C 0.0077(3) 0.2385(2) 0.3169(2)
C3 C -0.1030(3) 0.2740(2) 0.3217(2)
C4 C -0.1137(3) 0.3236(2) 0.3806(2)
C5 C -0.0139(4) 0.3397(3) 0.4332(2)
C6 C 0.0989(3) 0.3050(2) 0.4289(2)
C7 C 0.2063(2) 0.0893(2) 0.3580(1)
C8 C 0.2693(3) 0.0339(2) 0.3205(2)
C9 C 0.2406(3) -0.0500(2) 0.3186(2)
C10 C 0.1492(3) -0.0782(2) 0.3535(2)
C11 C 0.0862(3) -0.0242(2) 0.3909(2)
C12 C 0.1156(3) 0.0595(2) 0.3939(2)
C13 C 0.3679(3) 0.2146(2) 0.4368(1)
C14 C 0.3475(3) 0.2063(2) 0.5089(2)
C15 C 0.4436(3) 0.2166(2) 0.5666(2)
C16 C 0.5588(3) 0.2330(2) 0.5539(2)
C17 C 0.5800(3) 0.2398(2) 0.4828(2)
C18 C 0.4844(2) 0.2303(2) 0.4236(2)
C19 C 0.4717(2) 0.4972(2) 0.3449(1)
C20 C 0.53510 0.56650 0.32890
C21 C 0.6460(3) 0.5871(2) 0.3721(2)
C22 C 0.6933(3) 0.5382(2) 0.4306(2)
C23 C 0.6301(3) 0.4691(2) 0.4474(2)
C24 C 0.5195(3) 0.4483(2) 0.4049(2)
C25 C 0.3286(2) 0.4993(2) 0.1964(1)
C26 C 0.4201(3) 0.4698(2) 0.1610(2)
C27 C 0.4195(3) 0.4906(2) 0.0880(2)
C28 C 0.3298(3) 0.5403(2) 0.0512(2)
C29 C 0.2390(4) 0.5698(3) 0.0859(2)
C30 C 0.2380(3) 0.5496(2) 0.1587(2)
C31 C 0.2060(2) 0.5230(2) 0.3215(1)
C32 C 0.2228(3) 0.6035(2) 0.3486(2)
C33 C 0.1256(3) 0.6462(2) 0.3684(2)
C34 C 0.0128(3) 0.6101(2) 0.3612(2)
C35 C -0.0049(3) 0.5309(2) 0.3336(2)
C36 C 0.0915(3) 0.4869(2) 0.3139(2)
H1 H 0.0147(3) 0.2043(2) 0.2769(2)
H2 H -0.1706(3) 0.2644(2) 0.2850(2)
H3 H -0.1893(3) 0.3464(2) 0.3849(2)
H4 H -0.0217(4) 0.3745(3) 0.4726(2)
H5 H 0.1668(3) 0.3167(2) 0.4647(2)
H6 H 0.3311(3) 0.0532(2) 0.2966(2)
H7 H 0.2833(3) -0.0871(2) 0.2937(2)
H8 H 0.1295(3) -0.1346(2) 0.3519(2)
H9 H 0.0238(3) -0.0439(2) 0.4141(2)
H10 H 0.0742(3) 0.0959(2) 0.4203(2)
H11 H 0.2696(3) 0.1939(2) 0.5181(2)
H12 H 0.4297(3) 0.2123(2) 0.6149(2)
H13 H 0.6230(3) 0.2396(2) 0.5933(2)
H14 H 0.6587(3) 0.2508(2) 0.4742(2)
H15 H 0.4990(2) 0.2345(2) 0.3754(2)
H16 H 0.5037(3) 0.6010(2) 0.2884(2)
H17 H 0.6886(3) 0.6342(2) 0.3614(2)
H18 H 0.7685(3) 0.5515(2) 0.4592(2)
H19 H 0.6623(3) 0.4362(2) 0.4877(2)
H20 H 0.4771(3) 0.4015(2) 0.4164(2)
H21 H 0.4819(3) 0.4361(2) 0.1861(2)
H22 H 0.4808(3) 0.4705(2) 0.0639(2)
H23 H 0.3302(3) 0.5542(2) 0.0022(2)
H24 H 0.1778(4) 0.6037(3) 0.0605(2)
H25 H 0.1763(3) 0.5699(2) 0.1823(2)
H26 H 0.2994(3) 0.6286(2) 0.3535(2)
H27 H 0.1370(3) 0.7002(2) 0.3867(2)
H28 H -0.0521(3) 0.6393(2) 0.3751(2)
H29 H -0.0822(3) 0.5067(2) 0.3281(2)
H30 H 0.0793(3) 0.4330(2) 0.2956(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cl1 S1 2.485 1_555 1_555
S1 N1 1.545 1_555 1_555
P1 N1 1.629 1_555 1_555
P2 N2 1.637 1_555 1_555
N2 S1 1.561 1_555 1_555
C1 P1 1.792 1_555 1_555
C2 C1 1.386 1_555 1_555
C3 C2 1.370 1_555 1_555
C4 C3 1.366 1_555 1_555
C5 C4 1.363 1_555 1_555
C6 C1 1.379 1_555 1_555
C7 P1 1.793 1_555 1_555
C8 C7 1.386 1_555 1_555
C9 C8 1.382 1_555 1_555
C10 C9 1.367 1_555 1_555
C11 C10 1.371 1_555 1_555
C12 C7 1.381 1_555 1_555
C13 P1 1.791 1_555 1_555
C14 C13 1.391 1_555 1_555
C15 C14 1.378 1_555 1_555
C16 C15 1.363 1_555 1_555
C17 C16 1.373 1_555 1_555
C18 C13 1.378 1_555 1_555
C19 P2 1.792 1_555 1_555
C20 C19 1.374 1_555 1_555
C21 C20 1.383 1_555 1_555
C22 C21 1.361 1_555 1_555
C23 C22 1.375 1_555 1_555
C24 C19 1.383 1_555 1_555
C25 P2 1.789 1_555 1_555
C26 C25 1.381 1_555 1_555
C27 C26 1.383 1_555 1_555
C28 C27 1.360 1_555 1_555
C29 C28 1.367 1_555 1_555
C30 C25 1.378 1_555 1_555
C31 P2 1.790 1_555 1_555
C32 C31 1.385 1_555 1_555
C33 C32 1.378 1_555 1_555
C34 C33 1.363 1_555 1_555
C35 C34 1.369 1_555 1_555
C36 C31 1.380 1_555 1_555
H1 C2 0.932 1_555 1_555
H2 C3 0.931 1_555 1_555
H3 C4 0.930 1_555 1_555
H4 C5 0.931 1_555 1_555
H5 C6 0.930 1_555 1_555
H6 C8 0.929 1_555 1_555
H7 C9 0.929 1_555 1_555
H8 C10 0.930 1_555 1_555
H9 C11 0.929 1_555 1_555
H10 C12 0.930 1_555 1_555
H11 C14 0.930 1_555 1_555
H12 C15 0.931 1_555 1_555
H13 C16 0.930 1_555 1_555
H14 C17 0.930 1_555 1_555
H15 C18 0.931 1_555 1_555
H16 C20 0.945 1_555 1_555
H17 C21 0.930 1_555 1_555
H18 C22 0.930 1_555 1_555
H19 C23 0.930 1_555 1_555
H20 C24 0.929 1_555 1_555
H21 C26 0.930 1_555 1_555
H22 C27 0.931 1_555 1_555
H23 C28 0.930 1_555 1_555
H24 C29 0.930 1_555 1_555
H25 C30 0.930 1_555 1_555
H26 C32 0.930 1_555 1_555
H27 C33 0.930 1_555 1_555
H28 C34 0.931 1_555 1_555
H29 C35 0.930 1_555 1_555
H30 C36 0.929 1_555 1_555
C5 C6 1.383 1_555 1_555
C11 C12 1.380 1_555 1_555
C17 C18 1.390 1_555 1_555
C23 C24 1.376 1_555 1_555
C29 C30 1.380 1_555 1_555
C35 C36 1.381 1_555 1_555
#END

data_CSD_CIF_YUCRAQ
_audit_creation_date 2009-11-24
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD YUCRAQ
_database_code_depnum_ccdc_archive 'CCDC 749720'
_chemical_formula_sum 'C9 H8 Cl3 N5'
_chemical_formula_moiety
;
C9 H8 Cl2 N5 1+,Cl1 1-
;
_journal_coeditor_code "IUCr DN3123"
_journal_coden_Cambridge 591
_journal_volume 65
_journal_year 2009
_journal_page_first o460
_journal_name_full 'Acta Crystallogr.,Sect.C:Cryst.Struct.Commun. '
loop_
_publ_author_name
"B.Sridhar"
"K.Ravikumar"
_chemical_name_systematic
;
3,5-Diamino-6-(2,3-dichlorophenyl)-1,2,4-triazin-2-ium chloride
;
_chemical_name_common
;
Lamotriginium chloride; Lamictal chloride
;
_cell_volume   1200.927
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.618
_exptl_special_details
;
Lamotrigine is an antiepileptic drug and is used in the treatment of bipolar 
I disorder
;
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 294
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0466
_refine_ls_wR_factor_gt 0.0466
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 16.664(5)
_cell_length_b 5.5139(17)
_cell_length_c 13.392(4)
_cell_angle_alpha 90
_cell_angle_beta 102.588(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.21676(18) 0.3960(6) 0.9622(2)
C2 C 0.16292(18) 0.5422(6) 0.8953(2)
C3 C 0.10250(19) 0.6702(6) 0.9294(2)
C4 C 0.0939(2) 0.6449(7) 1.0288(3)
H1 H 0.05340 0.73120 1.05160
C5 C 0.1454(2) 0.4920(7) 1.0944(3)
H2 H 0.13810 0.47020 1.16070
C6 C 0.2077(2) 0.3706(6) 1.0624(2)
H3 H 0.24360 0.27200 1.10780
C7 C 0.28538(18) 0.2693(6) 0.9280(2)
C8 C 0.40791(18) 0.0504(6) 0.8620(2)
C9 C 0.37029(18) 0.3494(5) 0.9584(2)
N1 N 0.26640(15) 0.0880(5) 0.8662(2)
N2 N 0.32909(16) -0.0200(5) 0.8340(2)
H4 H 0.315(2) -0.129(7) 0.789(3)
N3 N 0.4632(2) -0.0745(6) 0.8269(2)
N4 N 0.43016(14) 0.2373(5) 0.92572(18)
H5 H 0.446(2) -0.184(7) 0.784(3)
H6 H 0.516(2) -0.030(6) 0.841(2)
N5 N 0.38916(19) 0.5389(5) 1.0188(2)
H7 H 0.440(2) 0.587(6) 1.034(2)
H8 H 0.351(2) 0.615(6) 1.042(3)
Cl1 Cl 0.17094(5) 0.56486(16) 0.76934(6)
Cl2 Cl 0.03727(7) 0.8640(2) 0.84802(8)
Cl3 Cl 0.35241(5) -0.43520(15) 0.67219(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 C2 1.381 1_555 1_555
C2 C3 1.386 1_555 1_555
C3 C4 1.377 1_555 1_555
C4 H1 0.930 1_555 1_555
C5 C4 1.375 1_555 1_555
H2 C5 0.930 1_555 1_555
C6 C1 1.390 1_555 1_555
H3 C6 0.930 1_555 1_555
C7 C1 1.495 1_555 1_555
C8 N2 1.342 1_555 1_555
C9 C7 1.453 1_555 1_555
N1 C7 1.292 1_555 1_555
N2 N1 1.352 1_555 1_555
H4 N2 0.847 1_555 1_555
N3 C8 1.316 1_555 1_555
N4 C8 1.338 1_555 1_555
H5 N3 0.840 1_555 1_555
H6 N3 0.893 1_555 1_555
N5 C9 1.317 1_555 1_555
H7 N5 0.869 1_555 1_555
H8 N5 0.874 1_555 1_555
Cl1 C2 1.725 1_555 1_555
Cl2 C3 1.731 1_555 1_555
C5 C6 1.380 1_555 1_555
C9 N4 1.326 1_555 1_555
#END

data_CSD_CIF_ZAMXOA
_audit_creation_date 1995-10-19
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ZAMXOA
_chemical_formula_sum 'C8 H11 Cl1 N6'
_chemical_formula_moiety
;
C8 H11 N6 1+,Cl1 1-
;
_journal_coeditor_code "IUCr NA1131"
_journal_coden_Cambridge 591
_journal_volume 51
_journal_year 1995
_journal_page_first 1683
_journal_name_full 'Acta Crystallogr.,Sect.C:Cryst.Struct.Commun. '
loop_
_publ_author_name
"O.Carugo"
"C.B.Castellani"
"A.Perotti"
_chemical_name_systematic
;
1,4-Dihydrazinophthalazine monohydrochloride
;
_cell_volume   1941.287
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 1.55
_exptl_special_details
;
antihypertensive agent

;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.031
_refine_ls_wR_factor_gt 0.031
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 19.100(2)
_cell_length_b 9.826(1)
_cell_length_c 13.411(1)
_cell_angle_alpha 90
_cell_angle_beta 129.53(6)
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.10443(5) 0.13331(8) 0.69653(6)
Cl2 Cl 0.38667(4) 0.18299(8) 0.79150(6)
N1 N 0.6877(1) 0.2500(3) 0.0323(2)
N2 N 0.6894(1) 0.3906(3) 0.0451(2)
N3 N 0.6407(2) 0.0437(3) 0.0508(2)
N4 N 0.6856(2) -0.0249(3) 0.0130(2)
N5 N 0.6691(1) 0.5940(3) 0.1068(2)
N6 N 0.7150(1) 0.6570(3) 0.0670(2)
C1 C 0.6465(2) 0.1816(3) 0.0655(2)
C2 C 0.6040(2) 0.2457(3) 0.1134(2)
C3 C 0.5580(2) 0.1714(3) 0.1453(3)
C4 C 0.5202(2) 0.2382(4) 0.1923(3)
C5 C 0.5268(2) 0.3791(4) 0.2074(3)
C6 C 0.5721(2) 0.4544(3) 0.1759(2)
C7 C 0.6104(2) 0.3874(3) 0.1285(2)
C8 C 0.6574(2) 0.4607(3) 0.0932(2)
N7 N 0.1906(1) -0.0594(2) 0.0413(2)
N8 N 0.1968(1) -0.1999(2) 0.0559(2)
N9 N 0.1422(1) 0.1416(3) 0.0636(2)
N10 N 0.1741(1) 0.2129(3) 0.0071(2)
N11 N 0.1746(1) -0.4101(3) 0.1084(2)
N12 N 0.2199(1) -0.4735(3) 0.0676(2)
C9 C 0.1517(2) 0.0048(3) 0.0801(2)
C10 C 0.1162(2) -0.0640(3) 0.1361(2)
C11 C 0.0785(2) 0.0071(3) 0.1828(2)
C12 C 0.0465(2) -0.0641(3) 0.2362(3)
C13 C 0.0513(2) -0.2058(3) 0.2429(3)
C14 C 0.0884(2) -0.2776(3) 0.1977(2)
C15 C 0.1213(2) -0.2063(3) 0.1443(2)
C16 C 0.1648(2) -0.2754(3) 0.1008(2)
H1 H 0.715(2) 0.443(4) 0.020(3)
H2 H 0.618(2) -0.002(4) 0.083(3)
H3 H 0.670(2) 0.028(5) -0.059(3)
H4 H 0.750(2) -0.025(5) 0.084(3)
H5 H 0.650(2) 0.641(4) 0.143(3)
H6 H 0.682(2) 0.725(5) 0.018(3)
H7 H 0.768(2) 0.718(5) 0.147(3)
H8 H 0.553(2) 0.074(4) 0.134(3)
H9 H 0.489(2) 0.189(5) 0.214(3)
H10 H 0.500(2) 0.423(4) 0.239(3)
H11 H 0.577(2) 0.550(4) 0.187(3)
H12 H 0.217(2) -0.248(4) 0.024(3)
H13 H 0.119(2) 0.192(4) 0.087(3)
H14 H 0.135(2) 0.169(5) -0.082(3)
H15 H 0.232(2) 0.197(5) 0.043(3)
H16 H 0.151(2) -0.470(5) 0.126(3)
H17 H 0.182(2) -0.554(4) 0.019(3)
H18 H 0.282(2) -0.525(5) 0.147(3)
H19 H 0.076(2) 0.104(4) 0.179(3)
H20 H 0.021(2) -0.017(4) 0.267(3)
H21 H 0.027(2) -0.252(4) 0.277(3)
H22 H 0.092(2) -0.376(4) 0.203(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
N1 N2 1.390 1_555 1_555
N2 C8 1.329 1_555 1_555
N3 N4 1.414 1_555 1_555
N4 H3 0.962 1_555 1_555
N5 N6 1.426 1_555 1_555
N6 H6 0.865 1_555 1_555
C1 N1 1.310 1_555 1_555
C2 C1 1.460 1_555 1_555
C3 C2 1.402 1_555 1_555
C4 C3 1.389 1_555 1_555
C5 C4 1.393 1_555 1_555
C6 C5 1.393 1_555 1_555
C7 C2 1.401 1_555 1_555
C8 N5 1.322 1_555 1_555
N7 N8 1.389 1_555 1_555
N8 C16 1.325 1_555 1_555
N9 N10 1.423 1_555 1_555
N10 H14 1.018 1_555 1_555
N11 N12 1.428 1_555 1_555
N12 H17 0.987 1_555 1_555
C9 N7 1.309 1_555 1_555
C10 C9 1.459 1_555 1_555
C11 C10 1.405 1_555 1_555
C12 C11 1.390 1_555 1_555
C13 C12 1.394 1_555 1_555
C14 C13 1.384 1_555 1_555
C15 C10 1.401 1_555 1_555
C16 N11 1.332 1_555 1_555
H1 N2 0.909 1_555 1_555
H2 N3 0.902 1_555 1_555
H4 N4 0.964 1_555 1_555
H5 N5 0.899 1_555 1_555
H7 N6 1.074 1_555 1_555
H8 C3 0.964 1_555 1_555
H9 C4 0.946 1_555 1_555
H10 C5 0.951 1_555 1_555
H11 C6 0.946 1_555 1_555
H12 N8 0.875 1_555 1_555
H13 N9 0.847 1_555 1_555
H15 N10 0.895 1_555 1_555
H16 N11 0.861 1_555 1_555
H18 N12 1.090 1_555 1_555
H19 C11 0.953 1_555 1_555
H20 C12 0.937 1_555 1_555
H21 C13 0.949 1_555 1_555
H22 C14 0.969 1_555 1_555
N3 C1 1.364 1_555 1_555
C6 C7 1.402 1_555 1_555
C7 C8 1.446 1_555 1_555
N9 C9 1.356 1_555 1_555
C14 C15 1.404 1_555 1_555
C15 C16 1.452 1_555 1_555
#END

data_CSD_CIF_ZAMXUG
_audit_creation_date 1995-10-19
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ZAMXUG
_chemical_formula_sum 'C8 H16 Cl2 N6 O2'
_chemical_formula_moiety
;
C8 H12 N6 2+,2(Cl1 1-),2(H2 O1)
;
_journal_coeditor_code "IUCr NA1131"
_journal_coden_Cambridge 591
_journal_volume 51
_journal_year 1995
_journal_page_first 1683
_journal_name_full 'Acta Crystallogr.,Sect.C:Cryst.Struct.Commun. '
loop_
_publ_author_name
"O.Carugo"
"C.B.Castellani"
"A.Perotti"
_chemical_name_systematic
;
1,4-Dihydrazinophthalazine dihydrochloride dihydrate
;
_cell_volume   1361.579
_exptl_crystal_colour 'white'
_exptl_crystal_density_diffrn 1.46
_exptl_special_details
;
antihypertensive agent

;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.03
_refine_ls_wR_factor_gt 0.03
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 9.819(1)
_cell_length_b 21.581(2)
_cell_length_c 7.027(1)
_cell_angle_alpha 90
_cell_angle_beta 113.88(6)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.1304(1) 0.02895(5) 0.3133(2)
Cl2 Cl 0.8643(1) 0.17076(5) 0.4406(2)
O1 O 0.6448(3) 0.0055(1) 0.8771(4)
O2 O 0.3738(4) -0.0571(2) 0.6540(6)
N1 N 0.3954(2) 0.1015(1) 0.8387(5)
N2 N 0.5339(3) 0.1251(1) 0.8732(5)
N3 N 0.1553(3) 0.1166(2) 0.7993(5)
N4 N 0.1482(3) 0.0517(2) 0.7680(5)
N5 N 0.7044(3) 0.1999(2) 0.9007(5)
N6 N 0.8038(4) 0.1505(2) 0.9191(6)
C1 C 0.2932(4) 0.1419(2) 0.8208(5)
C2 C 0.3127(4) 0.2073(2) 0.8316(5)
C3 C 0.2004(4) 0.2501(2) 0.8151(6)
C4 C 0.2266(4) 0.3120(2) 0.8224(6)
C5 C 0.3672(4) 0.3347(2) 0.8475(6)
C6 C 0.4796(4) 0.2935(2) 0.8671(5)
C7 C 0.4546(4) 0.2304(2) 0.8589(5)
C8 C 0.5668(4) 0.1843(2) 0.8791(5)
H1 H 0.691(5) 0.002(3) 0.791(7)
H2 H 0.578(5) -0.016(3) 0.828(8)
H3 H 0.601(5) 0.085(2) 0.879(7)
H4 H 0.334(5) -0.094(2) 0.660(8)
H5 H 0.319(5) -0.030(3) 0.591(8)
H6 H 0.110(4) 0.234(2) 0.807(6)
H7 H 0.07330 0.13550 0.70390
H8 H 0.156(4) 0.349(2) 0.818(6)
H9 H 0.070(4) 0.040(2) 0.766(6)
H10 H 0.159(5) 0.039(2) 0.656(7)
H11 H 0.231(5) 0.029(2) 0.876(7)
H12 H 0.732(4) 0.243(2) 0.913(5)
H13 H 0.378(4) 0.384(2) 0.847(5)
H14 H 0.569(4) 0.309(2) 0.880(6)
H15 H 0.841(7) 0.153(3) 0.81(1)
H16 H 0.856(5) 0.146(2) 1.033(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 H1 0.894 1_555 1_555
O2 H4 0.896 1_555 1_555
N1 N2 1.379 1_555 1_555
N2 C8 1.314 1_555 1_555
N3 N4 1.415 1_555 1_555
N4 H9 0.803 1_555 1_555
N5 N6 1.416 1_555 1_555
N6 H15 0.975 1_555 1_555
C1 N1 1.296 1_555 1_555
C2 C1 1.422 1_555 1_555
C3 C2 1.407 1_555 1_555
C4 C3 1.357 1_555 1_555
C5 C4 1.407 1_555 1_555
C6 C5 1.380 1_555 1_555
C7 C2 1.418 1_555 1_555
C8 N5 1.340 1_555 1_555
H2 O1 0.762 1_555 1_555
H3 N2 1.078 1_555 1_555
H5 O2 0.797 1_555 1_555
H6 C3 0.933 1_555 1_555
H7 N3 0.909 1_555 1_555
H8 C4 1.050 1_555 1_555
H10 N4 0.879 1_555 1_555
H11 N4 0.989 1_555 1_555
H12 N5 0.963 1_555 1_555
H13 C5 1.069 1_555 1_555
H14 C6 0.909 1_555 1_555
H16 N6 0.762 1_555 1_555
N3 C1 1.410 1_555 1_555
C6 C7 1.381 1_555 1_555
C7 C8 1.448 1_555 1_555
#END

data_CSD_CIF_ZAXGOU
_audit_creation_date 1996-04-18
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ZAXGOU
_chemical_formula_sum 'C47 H47 Cl2 N2 P3 Pt1'
_chemical_formula_moiety
;
C47 H47 Cl1 N2 P3 Pt1 1+,Cl1 1-
;
_journal_coden_Cambridge 9
_journal_volume 34
_journal_year 1995
_journal_page_first 4092
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"M.W.Avis"
"K.Vrieze"
"H.Kooijman"
"N.Veldman"
"A.L.Spek"
"C.J.Elsevier"
_chemical_name_systematic
;
Dimethylphenylphosphine-chloro-(bis((p-tolylimino)diphenylphosphoranyl)methyl-
C,N)-platinum(ii) chloride
;
_cell_volume   4350.117
_exptl_crystal_colour 'pale yellow'
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0432
_refine_ls_wR_factor_gt 0.0432
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 14.3852(11)
_cell_length_b 15.4885(9)
_cell_length_c 20.190(2)
_cell_angle_alpha 100.580(7)
_cell_angle_beta 92.223(8)
_cell_angle_gamma 99.508(6)
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
P 1.05
Pt 1.24
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pt1 Pt 1.02141(2) 0.40836(2) 0.34953(2)
Cl1 Cl 1.10757(16) 0.40877(16) 0.45013(11)
P1 P 0.91008(15) 0.30966(15) 0.38082(11)
P2 P 1.07723(14) 0.44658(14) 0.22889(11)
P3 P 0.89190(14) 0.51058(14) 0.26115(11)
N1 N 1.1268(4) 0.4833(4) 0.3041(3)
N2 N 0.8585(4) 0.5085(5) 0.1825(3)
C1 C 0.9506(6) 0.2067(5) 0.3885(4)
C2 C 1.0386(7) 0.1909(7) 0.3710(5)
C3 C 1.0646(9) 0.1107(8) 0.3766(6)
C4 C 1.0066(11) 0.0464(9) 0.3983(8)
C5 C 0.9181(10) 0.0590(8) 0.4150(7)
C6 C 0.8906(7) 0.1394(7) 0.4106(5)
C7 C 0.8639(6) 0.3464(6) 0.4602(4)
C8 C 0.8088(5) 0.2704(6) 0.3227(5)
C9 C 1.2207(6) 0.5191(5) 0.3245(4)
C10 C 1.2423(6) 0.5722(6) 0.3887(5)
C11 C 1.3347(7) 0.6098(6) 0.4125(6)
C12 C 1.4090(7) 0.5965(7) 0.3709(7)
C13 C 1.3882(6) 0.5421(7) 0.3093(6)
C14 C 1.2957(6) 0.5031(6) 0.2853(5)
C15 C 1.5099(7) 0.6420(8) 0.3959(7)
C16 C 1.1024(5) 0.3424(5) 0.1833(4)
C17 C 1.0601(6) 0.2638(6) 0.1989(5)
C18 C 1.0861(7) 0.1839(6) 0.1695(5)
C19 C 1.1498(7) 0.1813(7) 0.1218(5)
C20 C 1.1904(7) 0.2610(7) 0.1052(5)
C21 C 1.1659(6) 0.3407(6) 0.1354(5)
C22 C 1.1005(5) 0.5254(5) 0.1733(4)
C23 C 1.1471(6) 0.6106(6) 0.2015(5)
C24 C 1.1615(6) 0.6731(6) 0.1602(6)
C25 C 1.1338(6) 0.6510(6) 0.0925(5)
C26 C 1.0853(6) 0.5676(6) 0.0662(5)
C27 C 1.0692(6) 0.5042(6) 0.1062(4)
C28 C 0.9605(5) 0.4226(5) 0.2569(4)
C29 C 0.9561(5) 0.6191(5) 0.2995(4)
C30 C 0.9972(6) 0.6375(6) 0.3645(5)
C31 C 1.0428(7) 0.7225(7) 0.3923(6)
C32 C 1.0522(8) 0.7866(7) 0.3540(8)
C33 C 1.0153(8) 0.7690(7) 0.2901(7)
C34 C 0.9689(6) 0.6851(6) 0.2606(6)
C35 C 0.7882(5) 0.4879(5) 0.3070(4)
C36 C 0.7877(6) 0.5111(6) 0.3762(5)
C37 C 0.7068(7) 0.4893(7) 0.4087(5)
C38 C 0.6254(7) 0.4458(8) 0.3705(7)
C39 C 0.6250(7) 0.4235(7) 0.3019(6)
C40 C 0.7055(6) 0.4438(6) 0.2695(5)
C41 C 0.8038(6) 0.5630(6) 0.1542(5)
C42 C 0.8080(6) 0.5592(7) 0.0849(5)
C43 C 0.7578(7) 0.6120(7) 0.0543(5)
C44 C 0.7031(7) 0.6664(6) 0.0898(5)
C45 C 0.7004(6) 0.6682(6) 0.1588(5)
C46 C 0.7496(6) 0.6165(6) 0.1898(5)
C47 C 0.6490(7) 0.7212(7) 0.0560(6)
Pt2 Pt 0.45253(2) 0.08328(2) 0.15117(2)
Cl2 Cl 0.37281(16) 0.09538(16) 0.05148(12)
P4 P 0.57085(15) 0.17853(15) 0.12359(12)
P5 P 0.38625(15) 0.04432(14) 0.26734(11)
P6 P 0.57115(16) -0.02672(15) 0.24197(12)
N3 N 0.3392(5) 0.0087(4) 0.1924(3)
N4 N 0.5994(5) -0.0269(5) 0.3207(3)
C48 C 0.5369(6) 0.2860(6) 0.1160(4)
C49 C 0.4558(7) 0.3094(7) 0.1417(5)
C50 C 0.4326(8) 0.3924(8) 0.1396(6)
C51 C 0.4914(9) 0.4497(8) 0.1098(7)
C52 C 0.5724(8) 0.4273(7) 0.0843(6)
C53 C 0.5958(6) 0.3466(6) 0.0893(5)
C54 C 0.6180(6) 0.1422(6) 0.0448(5)
C55 C 0.6733(5) 0.2132(5) 0.1817(5)
C56 C 0.2447(6) -0.0292(5) 0.1662(5)
C57 C 0.2302(6) -0.0751(6) 0.1010(5)
C58 C 0.1413(8) -0.1174(7) 0.0734(6)
C59 C 0.0648(7) -0.1129(7) 0.1117(7)
C60 C 0.0796(7) -0.0645(7) 0.1757(6)
C61 C 0.1665(6) -0.0237(6) 0.2033(5)
C62 C -0.0317(7) -0.1653(8) 0.0805(8)
C63 C 0.3634(5) 0.1523(5) 0.3104(4)
C64 C 0.4071(7) 0.1989(6) 0.3665(5)
C65 C 0.3854(9) 0.2812(7) 0.3954(6)
C66 C 0.3223(8) 0.3161(7) 0.3661(6)
C67 C 0.2779(8) 0.2740(7) 0.3061(7)
C68 C 0.2975(7) 0.1920(6) 0.2766(5)
C69 C 0.3563(6) -0.0332(6) 0.3216(4)
C70 C 0.3136(6) -0.1188(6) 0.2974(5)
C71 C 0.2960(7) -0.1817(6) 0.3366(5)
C72 C 0.3220(8) -0.1605(7) 0.4034(6)
C73 C 0.3669(13) -0.0787(9) 0.4314(6)
C74 C 0.3838(12) -0.0132(8) 0.3889(6)
C75 C 0.5052(5) 0.0632(5) 0.2441(4)
C76 C 0.5029(6) -0.1330(5) 0.2028(5)
C77 C 0.4616(6) -0.1476(6) 0.1374(5)
C78 C 0.4095(7) -0.2311(7) 0.1079(6)
C79 C 0.3988(8) -0.3015(7) 0.1424(7)
C80 C 0.4397(8) -0.2859(7) 0.2071(7)
C81 C 0.4916(6) -0.2031(7) 0.2371(6)
C82 C 0.6794(5) -0.0057(5) 0.1995(5)
C83 C 0.6833(6) -0.0282(6) 0.1305(4)
C84 C 0.7691(7) -0.0070(7) 0.1030(5)
C85 C 0.8479(6) 0.0349(7) 0.1423(6)
C86 C 0.8449(7) 0.0554(7) 0.2106(6)
C87 C 0.7613(7) 0.0365(6) 0.2392(5)
C88 C 0.6529(7) -0.0829(7) 0.3497(5)
C89 C 0.6452(9) -0.0833(8) 0.4174(5)
C90 C 0.6942(10) -0.1368(8) 0.4500(6)
C91 C 0.7531(8) -0.1888(7) 0.4156(6)
C92 C 0.7570(7) -0.1890(6) 0.3499(6)
C93 C 0.7097(6) -0.1374(6) 0.3144(5)
C94 C 0.8055(8) -0.2446(8) 0.4518(6)
Cl3 Cl 0.62738(17) 0.15586(18) 0.41500(13)
Cl4 Cl 0.85927(17) 0.32845(16) 0.08808(13)
H1 H 1.0824(7) 0.2364(7) 0.3545(5)
H2 H 0.8792(4) 0.4620(5) 0.1496(3)
H3 H 1.1277(9) 0.1006(8) 0.3643(6)
H4 H 1.0278(11) -0.0095(9) 0.4021(8)
H5 H 0.8748(10) 0.0117(8) 0.4299(7)
H6 H 0.8275(7) 0.1490(7) 0.4234(5)
H7 H 0.9162(6) 0.3690(6) 0.4948(4)
H8 H 0.8223(6) 0.2962(6) 0.4729(4)
H9 H 0.8280(6) 0.3939(6) 0.4563(4)
H10 H 0.7804(5) 0.3211(6) 0.3145(5)
H11 H 0.7626(5) 0.2294(6) 0.3417(5)
H12 H 0.8278(5) 0.2391(6) 0.2801(5)
H13 H 1.1908(6) 0.5833(6) 0.4178(5)
H14 H 1.3480(7) 0.6456(6) 0.4583(6)
H15 H 1.4400(6) 0.5296(7) 0.2809(6)
H16 H 1.2834(6) 0.4645(6) 0.2405(5)
H17 H 1.5100(7) 0.6783(8) 0.4412(7)
H18 H 1.5349(7) 0.6804(8) 0.3649(7)
H19 H 1.5496(7) 0.5967(8) 0.3977(7)
H20 H 1.0108(6) 0.2637(6) 0.2311(5)
H21 H 1.0582(7) 0.1286(6) 0.1835(5)
H22 H 1.1664(7) 0.1246(7) 0.0997(5)
H23 H 1.2375(7) 0.2609(7) 0.0713(5)
H24 H 1.1945(6) 0.3965(6) 0.1222(5)
H25 H 1.1694(6) 0.6262(6) 0.2493(5)
H26 H 1.1918(6) 0.7344(6) 0.1799(6)
H27 H 1.1491(6) 0.6948(6) 0.0634(5)
H28 H 1.0619(6) 0.5526(6) 0.0185(5)
H29 H 1.0354(6) 0.4440(6) 0.0868(4)
H30 H 0.9126(5) 0.3751(5) 0.2305(4)
H31 H 0.9939(6) 0.5901(6) 0.3909(5)
H32 H 1.0686(7) 0.7367(7) 0.4394(6)
H33 H 1.0862(8) 0.8466(7) 0.3736(8)
H34 H 1.0216(8) 0.8168(7) 0.2640(7)
H35 H 0.9452(6) 0.6719(6) 0.2130(6)
H36 H 0.8456(6) 0.5434(6) 0.4028(5)
H37 H 0.7072(7) 0.5046(7) 0.4580(5)
H38 H 0.5672(7) 0.4307(8) 0.3927(7)
H39 H 0.5665(7) 0.3926(7) 0.2754(6)
H40 H 0.7046(6) 0.4273(6) 0.2202(5)
H41 H 0.8457(6) 0.5200(7) 0.0584(5)
H42 H 0.7614(7) 0.6105(7) 0.0057(5)
H43 H 0.6626(6) 0.7070(6) 0.1856(5)
H44 H 0.7458(6) 0.6183(6) 0.2383(5)
H45 H 0.6145(7) 0.7553(7) 0.0894(6)
H46 H 0.6040(7) 0.6823(7) 0.0210(6)
H47 H 0.6925(7) 0.7624(7) 0.0353(6)
H48 H 0.4135(7) 0.2667(7) 0.1620(5)
H49 H 0.5755(5) 0.0177(5) 0.3535(3)
H50 H 0.3752(8) 0.4092(8) 0.1590(6)
H51 H 0.4753(9) 0.5079(8) 0.1067(7)
H52 H 0.6136(8) 0.4688(7) 0.0623(6)
H53 H 0.6560(6) 0.3321(6) 0.0735(5)
H54 H 0.5664(6) 0.1217(6) 0.0094(5)
H55 H 0.6517(6) 0.0930(6) 0.0485(5)
H56 H 0.6619(6) 0.1918(6) 0.0333(5)
H57 H 0.6541(5) 0.2345(5) 0.2269(5)
H58 H 0.7160(5) 0.2614(5) 0.1673(5)
H59 H 0.7059(5) 0.1626(5) 0.1825(5)
H60 H 0.2843(6) -0.0781(6) 0.0731(5)
H61 H 0.1328(8) -0.1505(7) 0.0267(6)
H62 H 0.0252(7) -0.0592(7) 0.2030(6)
H63 H 0.1741(6) 0.0101(6) 0.2498(5)
H64 H -0.0798(7) -0.1563(8) 0.1129(8)
H65 H -0.0283(7) -0.2289(8) 0.0690(8)
H66 H -0.0484(7) -0.1442(8) 0.0395(8)
H67 H 0.4564(7) 0.1754(6) 0.3889(5)
H68 H 0.4179(9) 0.3134(7) 0.4386(6)
H69 H 0.3075(8) 0.3737(7) 0.3880(6)
H70 H 0.2322(8) 0.3015(7) 0.2836(7)
H71 H 0.2663(7) 0.1609(6) 0.2327(5)
H72 H 0.2942(6) -0.1364(6) 0.2490(5)
H73 H 0.2646(7) -0.2425(6) 0.3163(5)
H74 H 0.3075(8) -0.2055(7) 0.4317(6)
H75 H 0.3883(13) -0.0637(9) 0.4795(6)
H76 H 0.4153(12) 0.0476(8) 0.4091(6)
H77 H 0.5537(5) 0.1077(5) 0.2727(4)
H78 H 0.4693(6) -0.0992(6) 0.1118(5)
H79 H 0.3799(7) -0.2399(7) 0.0620(6)
H80 H 0.3631(8) -0.3603(7) 0.1213(7)
H81 H 0.4323(8) -0.3343(7) 0.2326(7)
H82 H 0.5205(6) -0.1943(7) 0.2832(7)
H83 H 0.6268(6) -0.0585(6) 0.1015(4)
H84 H 0.7729(7) -0.0227(7) 0.0540(5)
H85 H 0.9072(6) 0.0508(7) 0.1215(6)
H86 H 0.9026(7) 0.0835(7) 0.2391(6)
H87 H 0.7590(7) 0.0527(6) 0.2883(5)
H88 H 0.6050(9) -0.0461(8) 0.4431(5)
H89 H 0.6865(10) -0.1374(8) 0.4979(6)
H90 H 0.7959(7) -0.2280(6) 0.3245(6)
H91 H 0.7166(6) -0.1397(6) 0.2661(5)
H92 H 0.7923(8) -0.2343(8) 0.4996(6)
H93 H 0.8735(8) -0.2279(8) 0.4478(6)
H94 H 0.7850(8) -0.3079(8) 0.4318(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt1 Cl1 2.336 1_555 1_555
P1 Pt1 2.219 1_555 1_555
P2 N1 1.613 1_555 1_555
P3 N2 1.634 1_555 1_555
N1 Pt1 2.099 1_555 1_555
N2 C41 1.421 1_555 1_555
C1 P1 1.816 1_555 1_555
C2 C1 1.376 1_555 1_555
C3 C2 1.377 1_555 1_555
C4 C3 1.339 1_555 1_555
C5 C4 1.365 1_555 1_555
C6 C1 1.391 1_555 1_555
C7 P1 1.791 1_555 1_555
C8 P1 1.784 1_555 1_555
C9 N1 1.388 1_555 1_555
C10 C9 1.395 1_555 1_555
C11 C10 1.389 1_555 1_555
C12 C11 1.403 1_555 1_555
C13 C12 1.360 1_555 1_555
C14 C9 1.391 1_555 1_555
C15 C12 1.527 1_555 1_555
C16 P2 1.804 1_555 1_555
C17 C16 1.365 1_555 1_555
C18 C17 1.387 1_555 1_555
C19 C18 1.355 1_555 1_555
C20 C19 1.381 1_555 1_555
C21 C16 1.356 1_555 1_555
C22 P2 1.805 1_555 1_555
C23 C22 1.385 1_555 1_555
C24 C23 1.385 1_555 1_555
C25 C24 1.373 1_555 1_555
C26 C25 1.363 1_555 1_555
C27 C22 1.373 1_555 1_555
C28 Pt1 2.098 1_555 1_555
C29 P3 1.798 1_555 1_555
C30 C29 1.378 1_555 1_555
C31 C30 1.376 1_555 1_555
C32 C31 1.359 1_555 1_555
C33 C32 1.338 1_555 1_555
C34 C29 1.393 1_555 1_555
C35 P3 1.805 1_555 1_555
C36 C35 1.378 1_555 1_555
C37 C36 1.382 1_555 1_555
C38 C37 1.378 1_555 1_555
C39 C38 1.364 1_555 1_555
C40 C35 1.388 1_555 1_555
C41 C42 1.394 1_555 1_555
C42 C43 1.385 1_555 1_555
C43 C44 1.373 1_555 1_555
C44 C45 1.390 1_555 1_555
C45 C46 1.368 1_555 1_555
C46 C41 1.360 1_555 1_555
C47 C44 1.477 1_555 1_555
Pt2 Cl2 2.331 1_555 1_555
P4 Pt2 2.220 1_555 1_555
P5 N3 1.594 1_555 1_555
P6 N4 1.626 1_555 1_555
N3 Pt2 2.126 1_555 1_555
N4 C88 1.435 1_555 1_555
C48 P4 1.841 1_555 1_555
C49 C48 1.371 1_555 1_555
C50 C49 1.388 1_555 1_555
C51 C50 1.361 1_555 1_555
C52 C51 1.363 1_555 1_555
C53 C48 1.359 1_555 1_555
C54 P4 1.786 1_555 1_555
C55 P4 1.792 1_555 1_555
C56 N3 1.428 1_555 1_555
C57 C56 1.367 1_555 1_555
C58 C57 1.382 1_555 1_555
C59 C58 1.373 1_555 1_555
C60 C59 1.359 1_555 1_555
C61 C56 1.381 1_555 1_555
C62 C59 1.535 1_555 1_555
C63 P5 1.825 1_555 1_555
C64 C63 1.301 1_555 1_555
C65 C64 1.391 1_555 1_555
C66 C65 1.305 1_555 1_555
C67 C66 1.346 1_555 1_555
C68 C63 1.428 1_555 1_555
C69 P5 1.782 1_555 1_555
C70 C69 1.358 1_555 1_555
C71 C70 1.363 1_555 1_555
C72 C71 1.351 1_555 1_555
C73 C72 1.334 1_555 1_555
C74 C69 1.365 1_555 1_555
C75 Pt2 2.091 1_555 1_555
C76 P6 1.796 1_555 1_555
C77 C76 1.390 1_555 1_555
C78 C77 1.397 1_555 1_555
C79 C78 1.389 1_555 1_555
C80 C79 1.374 1_555 1_555
C81 C76 1.383 1_555 1_555
C82 P6 1.818 1_555 1_555
C83 C82 1.378 1_555 1_555
C84 C83 1.388 1_555 1_555
C85 C84 1.354 1_555 1_555
C86 C85 1.361 1_555 1_555
C87 C82 1.392 1_555 1_555
C88 C89 1.377 1_555 1_555
C89 C90 1.405 1_555 1_555
C90 C91 1.384 1_555 1_555
C91 C92 1.329 1_555 1_555
C92 C93 1.403 1_555 1_555
C93 C88 1.393 1_555 1_555
C94 C91 1.501 1_555 1_555
H1 C2 0.980 1_555 1_555
H2 N2 0.979 1_555 1_555
H3 C3 0.980 1_555 1_555
H4 C4 0.979 1_555 1_555
H5 C5 0.980 1_555 1_555
H6 C6 0.981 1_555 1_555
H7 C7 0.979 1_555 1_555
H8 C7 0.980 1_555 1_555
H9 C7 0.979 1_555 1_555
H10 C8 0.980 1_555 1_555
H11 C8 0.981 1_555 1_555
H12 C8 0.979 1_555 1_555
H13 C10 0.981 1_555 1_555
H14 C11 0.981 1_555 1_555
H15 C13 0.981 1_555 1_555
H16 C14 0.980 1_555 1_555
H17 C15 0.982 1_555 1_555
H18 C15 0.979 1_555 1_555
H19 C15 0.980 1_555 1_555
H20 C17 0.981 1_555 1_555
H21 C18 0.979 1_555 1_555
H22 C19 0.980 1_555 1_555
H23 C20 0.982 1_555 1_555
H24 C21 0.981 1_555 1_555
H25 C23 0.978 1_555 1_555
H26 C24 0.980 1_555 1_555
H27 C25 0.980 1_555 1_555
H28 C26 0.981 1_555 1_555
H29 C27 0.980 1_555 1_555
H30 C28 0.980 1_555 1_555
H31 C30 0.980 1_555 1_555
H32 C31 0.979 1_555 1_555
H33 C32 0.979 1_555 1_555
H34 C33 0.979 1_555 1_555
H35 C34 0.980 1_555 1_555
H36 C36 0.981 1_555 1_555
H37 C37 0.980 1_555 1_555
H38 C38 0.980 1_555 1_555
H39 C39 0.981 1_555 1_555
H40 C40 0.980 1_555 1_555
H41 C42 0.980 1_555 1_555
H42 C43 0.981 1_555 1_555
H43 C45 0.980 1_555 1_555
H44 C46 0.978 1_555 1_555
H45 C47 0.981 1_555 1_555
H46 C47 0.980 1_555 1_555
H47 C47 0.980 1_555 1_555
H48 C49 0.981 1_555 1_555
H49 N4 0.981 1_555 1_555
H50 C50 0.981 1_555 1_555
H51 C51 0.979 1_555 1_555
H52 C52 0.980 1_555 1_555
H53 C53 0.981 1_555 1_555
H54 C54 0.980 1_555 1_555
H55 C54 0.981 1_555 1_555
H56 C54 0.980 1_555 1_555
H57 C55 0.978 1_555 1_555
H58 C55 0.980 1_555 1_555
H59 C55 0.980 1_555 1_555
H60 C57 0.981 1_555 1_555
H61 C58 0.980 1_555 1_555
H62 C60 0.980 1_555 1_555
H63 C61 0.980 1_555 1_555
H64 C62 0.980 1_555 1_555
H65 C62 0.980 1_555 1_555
H66 C62 0.980 1_555 1_555
H67 C64 0.980 1_555 1_555
H68 C65 0.980 1_555 1_555
H69 C66 0.981 1_555 1_555
H70 C67 0.980 1_555 1_555
H71 C68 0.980 1_555 1_555
H72 C70 0.981 1_555 1_555
H73 C71 0.981 1_555 1_555
H74 C72 0.981 1_555 1_555
H75 C73 0.981 1_555 1_555
H76 C74 0.981 1_555 1_555
H77 C75 0.979 1_555 1_555
H78 C77 0.980 1_555 1_555
H79 C78 0.981 1_555 1_555
H80 C79 0.980 1_555 1_555
H81 C80 0.979 1_555 1_555
H82 C81 0.981 1_555 1_555
H83 C83 0.980 1_555 1_555
H84 C84 0.980 1_555 1_555
H85 C85 0.980 1_555 1_555
H86 C86 0.980 1_555 1_555
H87 C87 0.980 1_555 1_555
H88 C89 0.979 1_555 1_555
H89 C90 0.979 1_555 1_555
H90 C92 0.980 1_555 1_555
H91 C93 0.979 1_555 1_555
H92 C94 0.980 1_555 1_555
H93 C94 0.980 1_555 1_555
H94 C94 0.980 1_555 1_555
P2 C28 1.795 1_555 1_555
P3 C28 1.802 1_555 1_555
C5 C6 1.384 1_555 1_555
C13 C14 1.395 1_555 1_555
C20 C21 1.380 1_555 1_555
C26 C27 1.379 1_555 1_555
C33 C34 1.374 1_555 1_555
C39 C40 1.372 1_555 1_555
P5 C75 1.784 1_555 1_555
P6 C75 1.805 1_555 1_555
C52 C53 1.367 1_555 1_555
C60 C61 1.352 1_555 1_555
C67 C68 1.379 1_555 1_555
C73 C74 1.442 1_555 1_555
C80 C81 1.390 1_555 1_555
C86 C87 1.366 1_555 1_555
#END
