
#######################################################################
#
#                 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_ACAYIM
_audit_creation_date 2001-10-16
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ACAYIM
_database_code_depnum_ccdc_archive 'CCDC 1100463'
_chemical_formula_sum 'C10 H10 N2 O10 S1'
_chemical_formula_moiety
;
C10 H5 N2 O8 S1 1-,H3 O1 1+,H2 O1
;
_journal_coden_Cambridge 93
_journal_volume 376
_journal_year 2001
_journal_page_first 501
_journal_name_full 'Dokl.Akad.Nauk SSSR(Russ.)(Proc.Nat.Acad.Sci.USSR) '
loop_
_publ_author_name
"O.S.Filipenko"
"I.I.Chuev"
"L.S.Leonova"
"G.V.Shilov"
"S.M.Aldoshin"
_chemical_name_systematic
;
Hydroxonium 2,4-dinitro-1-hydroxy-7-sulfonatonaphthalene monohydrate
;
_chemical_name_common
;
Flavianoic acid dihydrate
;
_cell_volume    659.735
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.763
_exptl_crystal_preparation 'methanol'
_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 0.0404
_refine_ls_wR_factor_gt 0.0404
_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 11.749(2)
_cell_length_b 7.777(2)
_cell_length_c 8.204(2)
_cell_angle_alpha 66.99(3)
_cell_angle_beta 73.36(3)
_cell_angle_gamma 80.32(3)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.63
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 0.3611(1) 0.2059(1) 0.7801(1)
O1 O -0.0893(2) 0.3848(2) 0.9616(2)
O2 O 0.4054(1) 0.0602(2) 0.7055(2)
O3 O 0.3173(1) 0.3752(2) 0.6526(2)
O4 O 0.4461(1) 0.2420(2) 0.8613(2)
O5 O -0.3164(2) 0.3813(2) 1.1157(3)
O6 O -0.3680(1) 0.2318(2) 1.4088(3)
O7 O -0.1562(2) -0.3426(3) 1.6483(3)
O8 O 0.0337(2) -0.3571(3) 1.5866(3)
N1 N -0.2962(2) 0.2644(2) 1.2620(3)
N2 N -0.0613(2) -0.2816(2) 1.5539(2)
C1 C -0.0852(2) 0.2305(2) 1.1067(3)
C2 C -0.1806(2) 0.1622(3) 1.2531(3)
C3 C -0.1691(2) -0.0064(3) 1.3982(3)
C4 C -0.0616(2) -0.1054(3) 1.3975(3)
C5 C 0.1592(2) -0.1304(3) 1.2474(3)
C6 C 0.2535(2) -0.0533(3) 1.1057(3)
C7 C 0.2369(2) 0.1166(3) 0.9635(3)
C8 C 0.1270(2) 0.2076(2) 0.9629(3)
C9 C 0.0288(2) 0.1315(2) 1.1104(3)
C10 C 0.0437(2) -0.0395(2) 1.2555(3)
H1 H -0.160(4) 0.420(5) 0.962(5)
H2 H -0.234(3) -0.057(4) 1.491(4)
H3 H 0.168(2) -0.246(3) 1.343(3)
H4 H 0.330(3) -0.190(5) 1.111(5)
H5 H 0.117(2) 0.321(3) 0.864(3)
O9 O 0.3957(1) 0.4851(2) 0.2956(2)
H6 H 0.454(3) 0.550(5) 0.264(5)
H7 H 0.372(3) 0.436(5) 0.416(5)
H8 H 0.409(5) 0.341(7) 0.274(7)
O10 O 0.4182(2) 0.2071(3) 0.2185(3)
H9 H 0.414(3) 0.221(5) 0.109(5)
H10 H 0.483(4) 0.130(5) 0.227(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 O2 1.446 1_555 1_555
O1 C1 1.325 1_555 1_555
O3 S1 1.448 1_555 1_555
O4 S1 1.463 1_555 1_555
O5 N1 1.249 1_555 1_555
O6 N1 1.216 1_555 1_555
O7 N2 1.210 1_555 1_555
O8 N2 1.221 1_555 1_555
N1 C2 1.452 1_555 1_555
N2 C4 1.466 1_555 1_555
C1 C2 1.383 1_555 1_555
C2 C3 1.402 1_555 1_555
C3 C4 1.364 1_555 1_555
C4 C10 1.439 1_555 1_555
C5 C6 1.371 1_555 1_555
C6 C7 1.408 1_555 1_555
C7 S1 1.773 1_555 1_555
C8 C7 1.364 1_555 1_555
C9 C1 1.430 1_555 1_555
C10 C5 1.417 1_555 1_555
H1 O1 0.829 1_555 1_555
H2 C3 0.922 1_555 1_555
H3 C5 0.948 1_555 1_555
H4 C6 1.267 1_555 1_555
H5 C8 0.954 1_555 1_555
O9 H6 0.839 1_555 1_555
H7 O9 0.885 1_555 1_555
H8 O9 1.180 1_555 1_555
O10 H9 0.877 1_555 1_555
H10 O10 0.888 1_555 1_555
C8 C9 1.420 1_555 1_555
C9 C10 1.421 1_555 1_555
#END

data_CSD_CIF_AWORIO
_audit_creation_date 2011-09-23
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD AWORIO
_database_code_depnum_ccdc_archive 'CCDC 841043'
_chemical_formula_sum 'C23 H22 Co1 N8 O14'
_chemical_formula_moiety
;
C2 H6 N5 1+,C14 H6 Co1 N2 O8 2-,C7 H5 N1 O4,H2 O1,H3 O1 1+
;
_journal_coeditor_code "IUCr LH5282"
_journal_coden_Cambridge 1370
_journal_volume 67
_journal_year 2011
_journal_page_first m1105
_journal_name_full 'Acta Crystallogr.,Sect.E:Struct.Rep.Online '
loop_
_publ_author_name
"S.Yousuf"
"A.S.Johnson"
"S.A.Kazmi"
"M.Hemamalini"
"H.-K.Fun"
_chemical_name_systematic
;
3,5-Diamino-4H-1,2,4-triazol-1-ium oxonium 
bis(pyridine-2,6-dicarboxylato-N,O,O')-cobalt(ii) pyridine-2,6-dicarboxylic 
acid monohydrate
;
_cell_volume   1327.325
_exptl_crystal_colour 'purple'
_exptl_crystal_density_diffrn 1.735
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0269
_refine_ls_wR_factor_gt 0.0269
_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 8.0209(2)
_cell_length_b 9.2028(2)
_cell_length_c 18.7004(4)
_cell_angle_alpha 98.536(1)
_cell_angle_beta 96.721(1)
_cell_angle_gamma 100.515(1)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Co 1.26
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 0.302228(19) 0.644423(16) 0.169857(8)
N1 N 0.31342(12) 0.75361(10) 0.27349(5)
N2 N 0.30641(12) 0.58813(10) 0.06050(5)
O1 O 0.13428(11) 0.80434(9) 0.15754(4)
O2 O 0.45499(11) 0.52726(9) 0.23827(4)
O3 O 0.52409(11) 0.80151(9) 0.14717(4)
O4 O 0.12604(11) 0.43393(9) 0.13837(5)
O5 O 0.00050(11) 0.25528(9) 0.04207(5)
O6 O 0.63852(12) 0.88973(10) 0.05403(5)
O7 O 0.54563(11) 0.51915(9) 0.35540(5)
O8 O 0.06823(12) 1.0092(1) 0.22102(5)
C1 C 0.13704(14) 0.89743(12) 0.21521(6)
C2 C 0.23804(14) 0.87158(12) 0.28416(6)
C3 C 0.25593(15) 0.95939(12) 0.35273(6)
H1 H 0.20250 1.04340 0.35980
C4 C 0.35408(15) 0.92139(13) 0.41088(6)
H2 H 0.36880 0.98010 0.45830
C5 C 0.43087(15) 0.79723(12) 0.39962(6)
H3 H 0.49720 0.76920 0.43880
C6 C 0.40713(14) 0.71590(12) 0.32909(6)
C7 C 0.47660(14) 0.57714(12) 0.30615(6)
C8 C 0.09977(14) 0.37796(12) 0.07162(6)
C9 C 0.19911(13) 0.46510(12) 0.02260(6)
C10 C 0.19089(14) 0.42474(12) -0.05245(6)
H4 H 0.11490 0.33660 -0.07880
C11 C 0.29789(15) 0.51793(13) -0.08794(6)
H5 H 0.29440 0.49440 -0.13940
C12 C 0.41009(15) 0.64579(13) -0.04790(6)
H6 H 0.48350 0.71030 -0.07140
C13 C 0.41151(14) 0.67618(12) 0.02725(6)
C14 C 0.53451(14) 0.80151(12) 0.07972(6)
O9 O 1.31990(13) 0.2849(1) 0.44827(5)
O10 O 1.29486(12) 0.49673(10) 0.51898(5)
O11 O 0.93965(12) 0.8219(1) 0.44184(5)
O12 O 0.83933(12) 0.7812(1) 0.32170(5)
N3 N 1.08308(12) 0.56516(10) 0.41642(5)
C15 C 0.97897(14) 0.60148(12) 0.36347(6)
C16 C 0.92791(15) 0.51390(13) 0.29409(6)
H7 H 0.85330 0.54390 0.25830
C17 C 0.98785(16) 0.38218(13) 0.27808(6)
H8 H 0.95380 0.31960 0.23150
C18 C 1.09842(15) 0.34425(12) 0.33159(6)
H9 H 1.14400 0.25620 0.32230
C19 C 1.14112(14) 0.43846(12) 0.39946(6)
C20 C 1.26029(15) 0.39687(13) 0.45743(6)
C21 C 0.91764(14) 0.74663(12) 0.38133(6)
N4 N 0.79103(15) 0.19736(13) 0.43972(6)
N5 N 0.47746(15) 0.21239(12) 0.21219(6)
N6 N 0.72357(13) 0.03157(11) 0.32639(5)
N7 N 0.62946(13) 0.03978(11) 0.25973(5)
N8 N 0.62630(13) 0.24252(11) 0.33308(5)
C22 C 0.57107(15) 0.16592(12) 0.26417(6)
C23 C 0.71983(14) 0.15723(12) 0.36943(6)
O13 O 0.29638(15) 0.03156(12) 0.08229(6)
O14 O 0.87798(12) 0.10223(10) 0.12792(5)
H10 H 0.795(2) 0.285(2) 0.4615(11)
H11 H 0.863(3) 0.147(2) 0.4562(11)
H12 H 0.457(3) 0.300(2) 0.2214(11)
H13 H 0.430(3) 0.152(2) 0.1733(11)
H14 H 0.609(2) -0.036(2) 0.2233(10)
H15 H 0.605(3) 0.328(2) 0.3472(11)
H16 H 1.351(3) 0.468(3) 0.5490(12)
H17 H 0.806(3) 0.868(2) 0.3295(11)
H18 H 0.306(3) 0.047(3) 0.0429(13)
H19 H 0.218(3) -0.039(3) 0.0821(12)
H20 H 0.947(3) 0.065(3) 0.1557(13)
H21 H 0.930(4) 0.165(3) 0.0952(16)
H22 H 0.796(3) 0.028(2) 0.1059(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
Co1 N1 2.030 1_555 1_555
N1 C2 1.337 1_555 1_555
N2 Co1 2.039 1_555 1_555
O1 Co1 2.187 1_555 1_555
O2 Co1 2.197 1_555 1_555
O3 Co1 2.204 1_555 1_555
O4 Co1 2.136 1_555 1_555
O5 C8 1.264 1_555 1_555
O6 C14 1.244 1_555 1_555
O7 C7 1.255 1_555 1_555
O8 C1 1.250 1_555 1_555
C1 O1 1.269 1_555 1_555
C2 C1 1.514 1_555 1_555
C3 C2 1.387 1_555 1_555
H1 C3 0.950 1_555 1_555
C4 C3 1.392 1_555 1_555
H2 C4 0.950 1_555 1_555
C5 C4 1.395 1_555 1_555
H3 C5 0.949 1_555 1_555
C6 N1 1.336 1_555 1_555
C7 O2 1.264 1_555 1_555
C8 O4 1.255 1_555 1_555
C9 N2 1.337 1_555 1_555
C10 C9 1.388 1_555 1_555
H4 C10 0.950 1_555 1_555
C11 C10 1.395 1_555 1_555
H5 C11 0.950 1_555 1_555
C12 C11 1.396 1_555 1_555
H6 C12 0.950 1_555 1_555
C13 N2 1.333 1_555 1_555
C14 O3 1.274 1_555 1_555
O9 C20 1.211 1_555 1_555
O10 C20 1.328 1_555 1_555
O11 C21 1.211 1_555 1_555
O12 C21 1.324 1_555 1_555
N3 C15 1.340 1_555 1_555
C15 C16 1.395 1_555 1_555
C16 H7 0.951 1_555 1_555
C17 C16 1.389 1_555 1_555
H8 C17 0.950 1_555 1_555
C18 C17 1.385 1_555 1_555
H9 C18 0.950 1_555 1_555
C19 N3 1.342 1_555 1_555
C20 C19 1.500 1_555 1_555
C21 C15 1.511 1_555 1_555
N4 C23 1.339 1_555 1_555
N5 C22 1.327 1_555 1_555
N6 N7 1.399 1_555 1_555
N7 C22 1.324 1_555 1_555
N8 C22 1.355 1_555 1_555
C23 N6 1.315 1_555 1_555
O13 H18 0.780 1_555 1_555
O14 H20 0.865 1_555 1_555
H10 N4 0.841 1_555 1_555
H11 N4 0.861 1_555 1_555
H12 N5 0.849 1_555 1_555
H13 N5 0.849 1_555 1_555
H14 N7 0.877 1_555 1_555
H15 N8 0.846 1_555 1_555
H16 O10 0.785 1_555 1_555
H17 O12 0.885 1_555 1_555
H19 O13 0.817 1_555 1_555
H21 O14 0.979 1_555 1_555
H22 O14 0.870 1_555 1_555
C5 C6 1.390 1_555 1_555
C6 C7 1.509 1_555 1_555
C8 C9 1.508 1_555 1_555
C12 C13 1.390 1_555 1_555
C13 C14 1.513 1_555 1_555
C18 C19 1.394 1_555 1_555
N8 C23 1.377 1_555 1_555
#END

data_CSD_CIF_BOTHEY01
_audit_creation_date 2012-03-30
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD BOTHEY01
_database_code_depnum_ccdc_archive 'CCDC 813947'
_chemical_formula_sum 'C6 H10 O9 S2'
_chemical_formula_moiety
;
C6 H4 O7 S2 2-,2(H3 O1 1+)
;
_journal_coden_Cambridge 1353
_journal_volume 12
_journal_year 2011
_journal_page_first 2895
_journal_name_full 'ChemPhysChem '
loop_
_publ_author_name
"Y.V.Nelyubina"
"P.Y.Barzilovich"
"M.Y.Antipin"
"S.M.Aldoshin"
"K.A.Lyssenko"
_chemical_name_systematic
;
Dioxonium 4-hydroxybenzene-1,3-disulfonate
;
_cell_volume    528.733
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.823
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0256
_refine_ls_wR_factor_gt 0.0256
_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 5.9188(7)
_cell_length_b 7.9620(9)
_cell_length_c 11.9027(14)
_cell_angle_alpha 88.987(4)
_cell_angle_beta 86.568(4)
_cell_angle_gamma 70.789(3)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
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 0.127926(16) 0.743418(11) 0.384769(8)
S2 S -0.226543(14) 1.250339(10) 0.069442(7)
O1 O 0.22443(7) 0.74868(4) 0.49452(3)
O2 O 0.28514(6) 0.59294(4) 0.31659(3)
O3 O -0.11875(6) 0.74337(4) 0.39184(3)
O4 O -0.09366(5) 1.27548(4) -0.03280(2)
O5 O -0.35664(5) 1.12662(4) 0.05252(3)
O6 O -0.38758(5) 1.42030(3) 0.11611(2)
O7 O 0.12818(5) 1.39493(4) 0.14586(3)
C1 C 0.12843(6) 0.93913(4) 0.31575(3)
C2 C -0.02955(5) 1.00561(4) 0.23102(3)
H1 H -0.136(2) 0.9485(15) 0.2126(10)
C3 C -0.02210(5) 1.15734(4) 0.17357(3)
C4 C 0.13867(5) 1.24441(4) 0.20165(3)
C5 C 0.29788(6) 1.17400(4) 0.28608(3)
H2 H 0.4165(19) 1.2262(14) 0.3046(9)
C6 C 0.29341(6) 1.02122(4) 0.34290(3)
H3 H 0.406(2) 0.9743(15) 0.4049(10)
O8 O 0.27141(6) 0.51294(4) 0.64685(3)
O9 O 0.32292(5) 1.27872(4) -0.09558(3)
H4 H 0.257(3) 0.590(2) 0.5866(13)
H5 H 0.413(3) 0.4807(19) 0.6557(12)
H6 H 0.217(3) 0.4303(18) 0.6362(11)
H7 H 0.338(2) 1.3775(17) -0.1000(11)
H8 H 0.180(3) 1.2856(19) -0.0690(12)
H9 H 0.424(3) 1.2269(19) -0.0552(12)
H10 H 0.249(2) 1.4324(17) 0.1630(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
S1 O1 1.463 1_555 1_555
S2 O4 1.456 1_555 1_555
O2 S1 1.473 1_555 1_555
O3 S1 1.458 1_555 1_555
O5 S2 1.459 1_555 1_555
O6 S2 1.471 1_555 1_555
O7 C4 1.345 1_555 1_555
C1 S1 1.749 1_555 1_555
C2 C1 1.393 1_555 1_555
H1 C2 0.928 1_555 1_555
C3 S2 1.762 1_555 1_555
C4 C3 1.406 1_555 1_555
C5 C4 1.399 1_555 1_555
H2 C5 0.963 1_555 1_555
C6 C1 1.397 1_555 1_555
H3 C6 1.007 1_555 1_555
O8 H4 0.925 1_555 1_555
O9 H7 0.821 1_555 1_555
H5 O8 0.805 1_555 1_555
H6 O8 0.837 1_555 1_555
H8 O9 0.870 1_555 1_555
H9 O9 0.790 1_555 1_555
H10 O7 0.896 1_555 1_555
C2 C3 1.390 1_555 1_555
C5 C6 1.388 1_555 1_555
#END

data_CSD_CIF_BOVMUV
_audit_creation_date 2009-08-25
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD BOVMUV
_database_code_depnum_ccdc_archive 'CCDC 741507'
_chemical_formula_sum 'C18 H23 Co1 N5 O13'
_chemical_formula_moiety
;
C14 H6 Co1 N2 O8 2-,C4 H8 N3 O1 1+,H3 O1 1+,3(H2 O1)
;
_journal_coeditor_code "IUCr HY2201"
_journal_coden_Cambridge 1370
_journal_volume 65
_journal_year 2009
_journal_page_first m826
_journal_name_full 'Acta Crystallogr.,Sect.E:Struct.Rep.Online '
loop_
_publ_author_name
"H.Aghabozorg"
"Z.Derikvand"
"J.Attar Gharamaleki"
"M.Yousefi"
_chemical_name_systematic
;
1-Methyl-4-oxo-2-imidazolidiniminium oxonium 
bis(2,6-pyridinedicarboxylato)-cobalt(ii) trihydrate
;
_chemical_name_common
;
Hydroxonium creatininium bis(pyridine-2,6-dicarboxylato)-cobalt(ii) trihydrate
;
_cell_volume   1141.440
_exptl_crystal_colour 'red'
_exptl_crystal_density_diffrn 1.677
_exptl_special_details
;
isotypic with the Ni analogue

;
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 120
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.045
_refine_ls_wR_factor_gt 0.045
_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 8.0937(10)
_cell_length_b 10.7389(13)
_cell_length_c 13.5976(17)
_cell_angle_alpha 104.811(2)
_cell_angle_beta 90.267(2)
_cell_angle_gamma 92.415(1)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Co 1.26
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 0.26506(4) 0.93000(3) 0.23131(3)
O1 O 0.4562(2) 0.78341(18) 0.19033(13)
O2 O 0.6104(2) 0.65616(18) 0.25814(14)
O3 O 0.0940(2) 1.13617(18) 0.50661(14)
O4 O 0.1083(2) 1.04931(18) 0.33852(13)
O5 O 0.0722(2) 0.78287(17) 0.16490(13)
O6 O -0.0601(2) 0.69039(18) 0.01715(13)
O7 O 0.4810(2) 1.23340(18) 0.13445(13)
O8 O 0.4131(2) 1.09779(18) 0.22942(13)
O9 O 0.2979(2) 0.47606(19) 0.53766(14)
N1 N 0.3283(2) 0.89101(19) 0.36453(15)
N2 N 0.2268(2) 0.9517(2) 0.08903(15)
N3 N 0.1336(3) 0.5901(2) 0.45644(15)
H1 H 0.08010 0.63460 0.50910
N4 N 0.2130(3) 0.5206(2) 0.29648(16)
N5 N 0.0027(3) 0.6690(2) 0.33142(15)
H2 H -0.00740 0.67030 0.26720
H3 H -0.06020 0.71650 0.37760
C1 C 0.5092(3) 0.7418(2) 0.26371(18)
C2 C 0.4403(3) 0.8035(2) 0.36658(19)
C3 C 0.4860(3) 0.7762(2) 0.45730(19)
H4 H 0.56600 0.71430 0.45840
C4 C 0.4112(3) 0.8422(2) 0.54679(19)
H5 H 0.43820 0.82450 0.60980
C5 C 0.2971(3) 0.9341(2) 0.54291(19)
H6 H 0.24600 0.98070 0.60310
C6 C 0.2589(3) 0.9566(2) 0.44902(18)
C7 C 0.1427(3) 1.0555(2) 0.43192(19)
C8 C 0.0403(3) 0.7707(2) 0.07148(18)
C9 C 0.1295(3) 0.8660(2) 0.02324(18)
C10 C 0.1127(3) 0.8709(3) -0.07723(19)
H7 H 0.04470 0.80870 -0.12400
C11 C 0.1983(3) 0.9690(3) -0.10736(19)
H8 H 0.18960 0.97430 -0.17590
C12 C 0.2966(3) 1.0597(3) -0.03808(19)
H9 H 0.35380 1.12830 -0.05780
C13 C 0.3090(3) 1.0472(2) 0.06107(19)
C14 C 0.4103(3) 1.1339(2) 0.14799(19)
C15 C 0.1105(3) 0.5968(2) 0.35806(18)
C16 C 0.3147(3) 0.4547(3) 0.35453(19)
H10 H 0.43360 0.47830 0.35050
H11 H 0.29760 0.35990 0.33030
C17 C 0.2520(3) 0.5040(3) 0.4611(2)
C18 C 0.2037(4) 0.4869(3) 0.18563(19)
H12 H 0.21950 0.56520 0.16170
H13 H 0.09510 0.44570 0.16270
H14 H 0.29030 0.42720 0.15800
O10 O -0.0036(2) 0.29618(18) 0.36045(14)
H15 H 0.01620 0.21660 0.34760
H16 H -0.08560 0.30080 0.32250
O11 O 0.7786(2) 0.55028(19) 0.10484(14)
H17 H 0.72690 0.49120 0.06030
H18 H 0.82320 0.60100 0.07280
H19 H 0.71150 0.59070 0.14810
O12 O 0.7461(3) 0.3583(2) 0.25576(16)
H20 H 0.65880 0.32360 0.22350
H21 H 0.72400 0.42840 0.29830
O13 O 0.3941(3) 0.6406(2) -0.00313(15)
H22 H 0.43360 0.68910 -0.03860
H23 H 0.41220 0.67820 0.05920
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 O1 2.224 1_555 1_555
O1 C1 1.273 1_555 1_555
O2 C1 1.245 1_555 1_555
O3 C7 1.233 1_555 1_555
O4 Co1 2.139 1_555 1_555
O5 Co1 2.190 1_555 1_555
O6 C8 1.249 1_555 1_555
O7 C14 1.246 1_555 1_555
O8 Co1 2.127 1_555 1_555
O9 C17 1.215 1_555 1_555
N1 Co1 2.029 1_555 1_555
N2 Co1 2.031 1_555 1_555
N3 H1 0.880 1_555 1_555
N4 C15 1.331 1_555 1_555
N5 H2 0.880 1_555 1_555
H3 N5 0.880 1_555 1_555
C1 C2 1.507 1_555 1_555
C2 N1 1.338 1_555 1_555
C3 C2 1.391 1_555 1_555
H4 C3 0.950 1_555 1_555
C4 C3 1.397 1_555 1_555
H5 C4 0.950 1_555 1_555
C5 C4 1.390 1_555 1_555
H6 C5 0.950 1_555 1_555
C6 N1 1.326 1_555 1_555
C7 O4 1.283 1_555 1_555
C8 O5 1.268 1_555 1_555
C9 N2 1.334 1_555 1_555
C10 C9 1.387 1_555 1_555
H7 C10 0.950 1_555 1_555
C11 C10 1.385 1_555 1_555
H8 C11 0.951 1_555 1_555
C12 C11 1.388 1_555 1_555
H9 C12 0.950 1_555 1_555
C13 N2 1.335 1_555 1_555
C14 O8 1.264 1_555 1_555
C15 N3 1.370 1_555 1_555
C16 N4 1.459 1_555 1_555
H10 C16 0.990 1_555 1_555
H11 C16 0.990 1_555 1_555
C17 N3 1.372 1_555 1_555
C18 N4 1.458 1_555 1_555
H12 C18 0.980 1_555 1_555
H13 C18 0.980 1_555 1_555
H14 C18 0.980 1_555 1_555
O10 H15 0.850 1_555 1_555
H16 O10 0.850 1_555 1_555
O11 H17 0.850 1_555 1_555
H18 O11 0.850 1_555 1_555
H19 O11 0.850 1_555 1_555
O12 H20 0.850 1_555 1_555
H21 O12 0.850 1_555 1_555
O13 H22 0.850 1_555 1_555
H23 O13 0.850 1_555 1_555
N5 C15 1.301 1_555 1_555
C5 C6 1.394 1_555 1_555
C6 C7 1.508 1_555 1_555
C8 C9 1.511 1_555 1_555
C12 C13 1.392 1_555 1_555
C13 C14 1.517 1_555 1_555
C16 C17 1.508 1_555 1_555
#END

data_CSD_CIF_BUGMAT
_audit_creation_date 2015-03-10
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD BUGMAT
_database_code_depnum_ccdc_archive 'CCDC 1034049'
_chemical_formula_sum 'C45 H76 O11'
_chemical_formula_moiety
;
3(C15 H24 O3),H3 O1 1+,H1 O1 1-
;
_journal_coden_Cambridge 1220
_journal_volume 21
_journal_year 2015
_journal_page_first 6350
_journal_name_full 'Chem.-Eur.J. '
loop_
_publ_author_name
"M.Stapf"
"W.Seichter"
"M.Mazik"
_chemical_name_systematic
;
oxonium hydroxide (2,4,6-triethylbenzene-1,3,5-triyl)trimethanol
;
_cell_volume   4454.912
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.182
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0431
_refine_ls_wR_factor_gt 0.0431
_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 12.7411(6)
_cell_length_b 16.1929(8)
_cell_length_c 21.5933(10)
_cell_angle_alpha 90
_cell_angle_beta 90.416(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
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 0.89306(9) 0.37788(7) 0.69298(6)
H1 H 0.850(2) 0.344(2) 0.7088(17)
O2 O 1.1399(1) 0.07684(8) 0.77671(5)
H2 H 1.0769(11) 0.0583(16) 0.7785(13)
O3 O 0.73859(8) 0.04173(6) 0.63027(5)
H3 H 0.7363(19) -0.0091(7) 0.6398(11)
C1 C 0.96085(10) 0.25235(8) 0.64619(6)
C2 C 1.04656(10) 0.22096(9) 0.68011(6)
C3 C 1.06558(10) 0.13636(9) 0.68113(6)
C4 C 0.99533(11) 0.08148(9) 0.65176(6)
C5 C 0.90691(10) 0.11297(8) 0.62062(6)
C6 C 0.88931(10) 0.19838(8) 0.61761(6)
C7 C 0.94629(11) 0.34453(9) 0.64050(6)
H4 H 1.01580 0.37130 0.63660
H5 H 0.90530 0.35680 0.60250
C8 C 1.11745(11) 0.28068(9) 0.71537(6)
H6 H 1.14510 0.25260 0.75280
H7 H 1.07500 0.32830 0.72920
C9 C 1.20996(12) 0.31274(11) 0.67746(7)
H8 H 1.25560 0.26650 0.66620
H9 H 1.25000 0.35280 0.70210
H10 H 1.18360 0.33950 0.63970
C10 C 1.16153(11) 0.10224(10) 0.71412(7)
H11 H 1.18850 0.05430 0.69060
H12 H 1.21710 0.14500 0.71480
C11 C 1.01587(12) -0.01089(9) 0.65247(7)
H13 H 0.94820 -0.04050 0.65630
H14 H 1.05940 -0.02480 0.68920
C12 C 1.07187(13) -0.04039(10) 0.59392(7)
H15 H 1.02770 -0.02890 0.55760
H16 H 1.08480 -0.09990 0.59680
H17 H 1.13890 -0.01120 0.58990
C13 C 0.82833(11) 0.05515(9) 0.59065(6)
H18 H 0.80430 0.07890 0.55070
H19 H 0.86260 0.00160 0.58190
C14 C 0.79379(11) 0.23148(9) 0.58315(6)
H20 H 0.77290 0.28490 0.60170
H21 H 0.73470 0.19240 0.58830
C15 C 0.81427(12) 0.24394(10) 0.51381(7)
H22 H 0.86500 0.28870 0.50830
H23 H 0.74840 0.25820 0.49270
H24 H 0.84250 0.19280 0.49620
O4 O 0.59079(9) 0.08753(8) 0.53373(5)
H25 H 0.6244(17) 0.0680(14) 0.5644(8)
O5 O 0.57520(8) 0.04078(6) 0.81271(5)
H26 H 0.593(3) -0.0097(9) 0.8094(17)
O6 O 0.59217(9) 0.37535(7) 0.70623(6)
H27 H 0.637(2) 0.3409(17) 0.7190(16)
C16 C 0.48481(10) 0.13688(9) 0.62099(6)
C17 C 0.47885(10) 0.08092(9) 0.67068(6)
C18 C 0.47497(10) 0.11098(9) 0.73158(6)
C19 C 0.47811(10) 0.19627(9) 0.74319(6)
C20 C 0.48573(10) 0.25132(8) 0.69332(6)
C21 C 0.49262(10) 0.22167(9) 0.63235(6)
C22 C 0.48662(11) 0.10468(10) 0.55498(7)
H28 H 0.44430 0.05350 0.55250
H29 H 0.45370 0.14610 0.52720
C23 C 0.47841(11) -0.01151(9) 0.65845(7)
H30 H 0.51850 -0.03960 0.69180
H31 H 0.51460 -0.02240 0.61890
C24 C 0.36777(12) -0.0485(1) 0.65519(8)
H32 H 0.33180 -0.03880 0.69450
H33 H 0.37260 -0.10800 0.64750
H34 H 0.32820 -0.02230 0.62140
C25 C 0.47157(11) 0.05206(9) 0.78590(7)
H35 H 0.42360 0.07410 0.81780
H36 H 0.44380 -0.00200 0.77190
C26 C 0.47380(12) 0.22783(9) 0.80948(6)
H37 H 0.51260 0.28070 0.81230
H38 H 0.50930 0.18760 0.83710
C27 C 0.36137(13) 0.24113(10) 0.83185(7)
H39 H 0.32890 0.28620 0.80830
H40 H 0.36240 0.25530 0.87600
H41 H 0.32070 0.19040 0.82560
C28 C 0.48747(11) 0.34342(9) 0.70473(6)
H42 H 0.44710 0.37160 0.67160
H43 H 0.45290 0.35540 0.74470
C29 C 0.51069(11) 0.28227(9) 0.57971(6)
H44 H 0.55000 0.25390 0.54650
H45 H 0.55490 0.32830 0.59520
C30 C 0.40949(12) 0.31800(11) 0.55209(7)
H46 H 0.36450 0.27290 0.53740
H47 H 0.42670 0.35430 0.51730
H48 H 0.37250 0.34970 0.58380
O7 O 0.91981(9) 0.03809(6) 0.80384(5)
H49 H 0.907(2) -0.0128(7) 0.7986(14)
O8 O 0.75861(9) 0.37855(6) 0.85256(5)
H50 H 0.757(2) 0.3455(15) 0.8224(9)
O9 O 0.50909(10) 0.08443(9) 0.93869(6)
H51 H 0.538(2) 0.066(2) 0.9053(9)
C31 C 0.85355(11) 0.10969(8) 0.89515(6)
C32 C 0.86904(10) 0.19477(8) 0.88653(6)
C33 C 0.79453(11) 0.25053(8) 0.90906(6)
C34 C 0.70253(11) 0.22195(9) 0.93752(6)
C35 C 0.68924(11) 0.13732(9) 0.94768(6)
C36 C 0.76436(11) 0.08085(9) 0.92621(6)
C37 C 0.93379(12) 0.05025(9) 0.86994(6)
H52 H 1.00510 0.07200 0.87820
H53 H 0.92720 -0.00350 0.89140
C38 C 0.96743(11) 0.22506(9) 0.85426(6)
H54 H 0.95230 0.27860 0.83390
H55 H 0.98710 0.18500 0.82170
C39 C 1.06011(11) 0.23596(9) 0.89923(7)
H56 H 1.04540 0.28170 0.92760
H57 H 1.12380 0.24820 0.87580
H58 H 1.07030 0.18500 0.92300
C40 C 0.81342(11) 0.34241(8) 0.90407(6)
H59 H 0.79030 0.36950 0.94280
H60 H 0.88960 0.35260 0.89960
C41 C 0.61976(11) 0.28370(9) 0.95751(6)
H61 H 0.54970 0.25760 0.95390
H62 H 0.62110 0.33160 0.92910
C42 C 0.63549(13) 0.31439(11) 1.02397(7)
H63 H 0.63490 0.26720 1.05240
H64 H 0.57860 0.35240 1.03470
H65 H 0.70300 0.34310 1.02740
C43 C 0.59224(12) 0.10585(10) 0.98062(7)
H66 H 0.61130 0.05670 1.00550
H67 H 0.56700 0.14900 1.00940
C44 C 0.75110(12) -0.01106(9) 0.93838(7)
H68 H 0.77770 -0.04250 0.90240
H69 H 0.67550 -0.02380 0.94280
C45 C 0.80980(14) -0.03874(10) 0.99701(8)
H70 H 0.88470 -0.02640 0.99280
H71 H 0.80030 -0.09830 1.00280
H72 H 0.78190 -0.00920 1.03290
O10 O 0.74957(8) 0.28374(6) 0.75031(5)
H73 H 0.7492(15) 0.2321(6) 0.7508(9)
O11 O 0.74414(9) 0.11262(7) 0.74948(5)
H74 H 0.746(2) 0.0944(17) 0.7123(6)
H75 H 0.6883(19) 0.096(2) 0.7673(17)
H76 H 0.7996(18) 0.095(2) 0.7683(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
O1 H1 0.849 1_555 1_555
O2 H2 0.858 1_555 1_555
O3 H3 0.849 1_555 1_555
C1 C2 1.406 1_555 1_555
C2 C3 1.391 1_555 1_555
C3 C4 1.409 1_555 1_555
C4 C5 1.404 1_555 1_555
C5 C6 1.403 1_555 1_555
C6 C1 1.403 1_555 1_555
C7 O1 1.431 1_555 1_555
H4 C7 0.990 1_555 1_555
H5 C7 0.990 1_555 1_555
C8 C2 1.523 1_555 1_555
H6 C8 0.990 1_555 1_555
H7 C8 0.989 1_555 1_555
C9 C8 1.531 1_555 1_555
H8 C9 0.980 1_555 1_555
H9 C9 0.980 1_555 1_555
H10 C9 0.981 1_555 1_555
C10 O2 1.441 1_555 1_555
H11 C10 0.991 1_555 1_555
H12 C10 0.990 1_555 1_555
C11 C4 1.519 1_555 1_555
H13 C11 0.991 1_555 1_555
H14 C11 0.990 1_555 1_555
C12 C11 1.533 1_555 1_555
H15 C12 0.980 1_555 1_555
H16 C12 0.980 1_555 1_555
H17 C12 0.981 1_555 1_555
C13 O3 1.449 1_555 1_555
H18 C13 0.991 1_555 1_555
H19 C13 0.990 1_555 1_555
C14 C6 1.520 1_555 1_555
H20 C14 0.991 1_555 1_555
H21 C14 0.990 1_555 1_555
C15 C14 1.535 1_555 1_555
H22 C15 0.979 1_555 1_555
H23 C15 0.980 1_555 1_555
H24 C15 0.981 1_555 1_555
O4 H25 0.847 1_555 1_555
O5 H26 0.851 1_555 1_555
O6 H27 0.843 1_555 1_555
C16 C17 1.407 1_555 1_555
C17 C18 1.403 1_555 1_555
C18 C19 1.404 1_555 1_555
C19 C20 1.402 1_555 1_555
C20 C21 1.405 1_555 1_555
C21 C16 1.398 1_555 1_555
C22 O4 1.435 1_555 1_555
H28 C22 0.990 1_555 1_555
H29 C22 0.991 1_555 1_555
C23 C17 1.520 1_555 1_555
H30 C23 0.990 1_555 1_555
H31 C23 0.989 1_555 1_555
C24 C23 1.533 1_555 1_555
H32 C24 0.980 1_555 1_555
H33 C24 0.980 1_555 1_555
H34 C24 0.980 1_555 1_555
C25 O5 1.449 1_555 1_555
H35 C25 0.991 1_555 1_555
H36 C25 0.991 1_555 1_555
C26 C19 1.521 1_555 1_555
H37 C26 0.990 1_555 1_555
H38 C26 0.990 1_555 1_555
C27 C26 1.530 1_555 1_555
H39 C27 0.979 1_555 1_555
H40 C27 0.981 1_555 1_555
H41 C27 0.980 1_555 1_555
C28 O6 1.431 1_555 1_555
H42 C28 0.990 1_555 1_555
H43 C28 0.991 1_555 1_555
C29 C21 1.520 1_555 1_555
H44 C29 0.991 1_555 1_555
H45 C29 0.991 1_555 1_555
C30 C29 1.530 1_555 1_555
H46 C30 0.980 1_555 1_555
H47 C30 0.980 1_555 1_555
H48 C30 0.979 1_555 1_555
O7 H49 0.847 1_555 1_555
O8 H50 0.843 1_555 1_555
O9 H51 0.865 1_555 1_555
C31 C32 1.404 1_555 1_555
C32 C33 1.400 1_555 1_555
C33 C34 1.406 1_555 1_555
C34 C35 1.398 1_555 1_555
C35 C36 1.405 1_555 1_555
C36 C31 1.404 1_555 1_555
C37 O7 1.451 1_555 1_555
H52 C37 0.989 1_555 1_555
H53 C37 0.990 1_555 1_555
C38 C32 1.520 1_555 1_555
H54 C38 0.990 1_555 1_555
H55 C38 0.990 1_555 1_555
C39 C38 1.534 1_555 1_555
H56 C39 0.980 1_555 1_555
H57 C39 0.980 1_555 1_555
H58 C39 0.980 1_555 1_555
C40 O8 1.434 1_555 1_555
H59 C40 0.991 1_555 1_555
H60 C40 0.990 1_555 1_555
C41 C34 1.518 1_555 1_555
H61 C41 0.990 1_555 1_555
H62 C41 0.989 1_555 1_555
C42 C41 1.531 1_555 1_555
H63 C42 0.980 1_555 1_555
H64 C42 0.980 1_555 1_555
H65 C42 0.980 1_555 1_555
C43 O9 1.431 1_555 1_555
H66 C43 0.990 1_555 1_555
H67 C43 0.990 1_555 1_555
C44 C36 1.521 1_555 1_555
H68 C44 0.991 1_555 1_555
H69 C44 0.990 1_555 1_555
C45 C44 1.533 1_555 1_555
H70 C45 0.980 1_555 1_555
H71 C45 0.980 1_555 1_555
H72 C45 0.980 1_555 1_555
O10 H73 0.836 1_555 1_555
O11 H74 0.856 1_555 1_555
H75 O11 0.855 1_555 1_555
H76 O11 0.861 1_555 1_555
C1 C7 1.509 1_555 1_555
C3 C10 1.515 1_555 1_555
C5 C13 1.513 1_555 1_555
C16 C22 1.518 1_555 1_555
C18 C25 1.513 1_555 1_555
C20 C28 1.512 1_555 1_555
C31 C37 1.509 1_555 1_555
C33 C40 1.511 1_555 1_555
C35 C43 1.518 1_555 1_555
#END

data_CSD_CIF_CANYIA03
_audit_creation_date 2015-02-11
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD CANYIA03
_database_code_depnum_ccdc_archive 'CCDC 1011991'
_chemical_formula_sum 'C38 H54 Cu2 N4 O18'
_chemical_formula_moiety
;
(H3 O1 1+)2n,n(C38 H40 Cu2 N4 O12 2-),4n(H2 O1)
;
_journal_coden_Cambridge 580
_journal_volume 87
_journal_year 2015
_journal_page_first 390
_journal_name_full 'Polyhedron '
loop_
_publ_author_name
"Qiong Wu"
"Na Xing"
"Xin Liu"
"Liting Xu"
"Xitong Ma"
"Zhidan Yan"
"Yongheng Xing"
_chemical_name_systematic
;
catena-[bis(Oxonium) tris(μ₂-adipato)-bis(2,2'-bipyridine)-di-copper 
tetrahydrate]
;
_cell_volume   1093.824
_exptl_crystal_colour 'blue'
_exptl_crystal_density_diffrn 1.491
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0296
_refine_ls_wR_factor_gt 0.0296
_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 9.6255(5)
_cell_length_b 9.9447(5)
_cell_length_c 12.7880(7)
_cell_angle_alpha 70.918(1)
_cell_angle_beta 73.714(1)
_cell_angle_gamma 75.645(1)
_cell_formula_units_Z 1
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
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 0.20661(3) 0.33711(2) 0.16535(2)
C1 C 0.2115(2) 0.5615(2) -0.05920(19)
H1 H 0.15430 0.50910 -0.07320
C2 C 0.2482(3) 0.6848(3) -0.1403(2)
H2 H 0.21630 0.71540 -0.20790
C3 C 0.3328(3) 0.7623(3) -0.1200(2)
H3 H 0.36030 0.84540 -0.17420
C4 C 0.3766(3) 0.7153(2) -0.0176(2)
H4 H 0.43300 0.76710 -0.00210
C5 C 0.3356(2) 0.5905(2) 0.06121(18)
C6 C 0.3745(2) 0.5300(2) 0.17349(18)
C7 C 0.4496(3) 0.5955(3) 0.2149(2)
H5 H 0.47940 0.68300 0.17170
C8 C 0.4799(3) 0.5298(3) 0.3211(2)
H6 H 0.52990 0.57300 0.35030
C9 C 0.4358(3) 0.4004(3) 0.3831(2)
H7 H 0.45620 0.35420 0.45450
C10 C 0.3606(3) 0.3400(3) 0.33759(19)
H8 H 0.33080 0.25220 0.37940
C11 C -0.0625(2) -0.5033(2) 0.32814(19)
C12 C -0.0965(3) -0.3685(2) 0.3665(2)
H9 H -0.12760 -0.39380 0.44850
H10 H -0.17730 -0.30310 0.33530
C13 C 0.1929(2) 0.2033(2) 0.01481(18)
C14 C 0.1166(3) 0.1529(3) -0.05007(19)
H11 H 0.18740 0.12390 -0.11290
H12 H 0.04310 0.23120 -0.08050
C15 C 0.0433(2) 0.0253(2) 0.02923(19)
H13 H 0.11690 -0.05190 0.05840
H14 H -0.02690 0.05500 0.09100
C16 C 0.0901(3) 0.0869(2) 0.32215(18)
C17 C 0.1255(3) -0.0711(2) 0.3252(2)
H15 H 0.18510 -0.12260 0.38080
H16 H 0.18440 -0.08000 0.25180
C18 C -0.0065(2) -0.1443(2) 0.35355(19)
H17 H -0.07690 -0.08290 0.30900
H18 H -0.05340 -0.15610 0.43300
C19 C 0.0351(2) -0.2915(2) 0.33018(19)
H19 H 0.08020 -0.28000 0.25140
H20 H 0.10320 -0.35340 0.37540
N1 N 0.25501(18) 0.51345(18) 0.03952(15)
N2 N 0.32915(19) 0.40404(19) 0.23510(15)
O1 O -0.0026(2) -0.50647(17) 0.23180(14)
O2 O -0.1042(3) -0.61635(18) 0.40715(15)
O3 O 0.10887(17) 0.27793(17) 0.07957(14)
O4 O 0.32810(18) 0.1693(2) 0.00618(15)
O5 O 0.1989(2) 0.15437(17) 0.28246(16)
O6 O -0.0383(2) 0.14284(17) 0.35654(15)
O7 O 0.4958(2) 0.9525(2) 0.16244(17)
H21 H 0.47450 0.96140 0.22930
H22 H 0.58860 0.93870 0.13900
H23 H 0.45790 1.02900 0.11880
O8 O 0.4516(3) 0.1228(3) 0.6195(2)
H24 H 0.53090 0.06260 0.61110
H25 H 0.46820 0.19490 0.63300
O9 O 0.6693(3) 0.0678(3) 0.4342(2)
H26 H 0.73740 0.01440 0.39990
H27 H 0.70450 0.13370 0.44170
C13A C -0.1929(2) -0.2033(2) -0.01481(18)
C14A C -0.1166(3) -0.1529(3) 0.05007(19)
H11A H -0.18740 -0.12390 0.11290
H12A H -0.04310 -0.23120 0.08050
C15A C -0.0433(2) -0.0253(2) -0.02923(19)
H13A H -0.11690 0.05190 -0.05840
H14A H 0.02690 -0.05500 -0.09100
O3A O -0.10887(17) -0.27793(17) -0.07957(14)
O4A O -0.32810(18) -0.1693(2) -0.00618(15)
Cu1A Cu -0.20661(3) -0.33711(2) -0.16535(2)
C1A C -0.2115(2) -0.5615(2) 0.05920(19)
H1A H -0.15430 -0.50910 0.07320
C2A C -0.2482(3) -0.6848(3) 0.1403(2)
H2A H -0.21630 -0.71540 0.20790
C3A C -0.3328(3) -0.7623(3) 0.1200(2)
H3A H -0.36030 -0.84540 0.17420
C4A C -0.3766(3) -0.7153(2) 0.0176(2)
H4A H -0.43300 -0.76710 0.00210
C5A C -0.3356(2) -0.5905(2) -0.06121(18)
C6A C -0.3745(2) -0.5300(2) -0.17349(18)
C7A C -0.4496(3) -0.5955(3) -0.2149(2)
H5A H -0.47940 -0.68300 -0.17170
C8A C -0.4799(3) -0.5298(3) -0.3211(2)
H6A H -0.52990 -0.57300 -0.35030
C9A C -0.4358(3) -0.4004(3) -0.3831(2)
H7A H -0.45620 -0.35420 -0.45450
C10A C -0.3606(3) -0.3400(3) -0.33759(19)
H8A H -0.33080 -0.25220 -0.37940
C11A C 0.0625(2) 0.5033(2) -0.32814(19)
C12A C 0.0965(3) 0.3685(2) -0.3665(2)
H9A H 0.12760 0.39380 -0.44850
H10A H 0.17730 0.30310 -0.33530
C16A C -0.0901(3) -0.0869(2) -0.32215(18)
C17A C -0.1255(3) 0.0711(2) -0.3252(2)
H15A H -0.18510 0.12260 -0.38080
H16A H -0.18440 0.08000 -0.25180
C18A C 0.0065(2) 0.1443(2) -0.35355(19)
H17A H 0.07690 0.08290 -0.30900
H18A H 0.05340 0.15610 -0.43300
C19A C -0.0351(2) 0.2915(2) -0.33018(19)
H19A H -0.08020 0.28000 -0.25140
H20A H -0.10320 0.35340 -0.37540
N1A N -0.25501(18) -0.51345(18) -0.03952(15)
N2A N -0.32915(19) -0.40404(19) -0.23510(15)
O1A O 0.0026(2) 0.50647(17) -0.23180(14)
O2A O 0.1042(3) 0.61635(18) -0.40715(15)
O5A O -0.1989(2) -0.15437(17) -0.28246(16)
O6A O 0.0383(2) -0.14284(17) -0.35654(15)
Cu1* Cu 0.20661(3) -0.66289(2) 0.16535(2)
Cu1A* Cu -0.20661(3) 0.66289(2) -0.16535(2)
O1* O -0.0026(2) 0.49353(17) 0.23180(14)
O1A* O 0.0026(2) -0.49353(17) -0.23180(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
Cu1 N1 2.005 1_555 1_555
C1 H1 0.930 1_555 1_555
C2 C1 1.372 1_555 1_555
H2 C2 0.930 1_555 1_555
C3 C2 1.373 1_555 1_555
H3 C3 0.930 1_555 1_555
C4 C3 1.387 1_555 1_555
H4 C4 0.930 1_555 1_555
C5 C4 1.383 1_555 1_555
C6 C5 1.479 1_555 1_555
C7 C6 1.379 1_555 1_555
H5 C7 0.930 1_555 1_555
C8 C7 1.380 1_555 1_555
H6 C8 0.929 1_555 1_555
C9 C8 1.371 1_555 1_555
H7 C9 0.930 1_555 1_555
C10 C9 1.380 1_555 1_555
H8 C10 0.929 1_555 1_555
C11 C12 1.506 1_555 1_555
C12 H9 0.970 1_555 1_555
H10 C12 0.970 1_555 1_555
C13 C14 1.508 1_555 1_555
C14 H11 0.970 1_555 1_555
H12 C14 0.970 1_555 1_555
C15 C14 1.529 1_555 1_555
H13 C15 0.960 1_555 1_555
H14 C15 0.960 1_555 1_555
C16 C17 1.513 1_555 1_555
C17 H15 0.971 1_555 1_555
H16 C17 0.970 1_555 1_555
C18 C17 1.518 1_555 1_555
H17 C18 0.970 1_555 1_555
H18 C18 0.970 1_555 1_555
C19 C12 1.525 1_555 1_555
H19 C19 0.959 1_555 1_555
H20 C19 0.961 1_555 1_555
N1 C1 1.342 1_555 1_555
N2 Cu1 1.999 1_555 1_555
O1 C11 1.212 1_555 1_555
O2 C11 1.304 1_555 1_555
O3 Cu1 1.926 1_555 1_555
O4 C13 1.243 1_555 1_555
O5 Cu1 1.943 1_555 1_555
O6 C16 1.243 1_555 1_555
O7 H21 0.850 1_555 1_555
H22 O7 0.850 1_555 1_555
H23 O7 0.850 1_555 1_555
O8 H24 0.850 1_555 1_555
H25 O8 0.850 1_555 1_555
O9 H26 0.850 1_555 1_555
H27 O9 0.850 1_555 1_555
C13A C14A 1.508 1_555 1_555
C14A H11A 0.970 1_555 1_555
H12A C14A 0.970 1_555 1_555
C15A C15 1.520 1_555 1_555
H13A C15A 0.960 1_555 1_555
H14A C15A 0.960 1_555 1_555
O3A C13A 1.273 1_555 1_555
O4A C13A 1.243 1_555 1_555
Cu1A O3A 1.926 1_555 1_555
C1A H1A 0.930 1_555 1_555
C2A C1A 1.372 1_555 1_555
H2A C2A 0.930 1_555 1_555
C3A C2A 1.373 1_555 1_555
H3A C3A 0.930 1_555 1_555
C4A C3A 1.387 1_555 1_555
H4A C4A 0.930 1_555 1_555
C5A C4A 1.383 1_555 1_555
C6A C5A 1.479 1_555 1_555
C7A C6A 1.379 1_555 1_555
H5A C7A 0.930 1_555 1_555
C8A C7A 1.380 1_555 1_555
H6A C8A 0.929 1_555 1_555
C9A C8A 1.371 1_555 1_555
H7A C9A 0.930 1_555 1_555
C10A C9A 1.380 1_555 1_555
H8A C10A 0.929 1_555 1_555
C11A C12A 1.506 1_555 1_555
C12A H9A 0.970 1_555 1_555
H10A C12A 0.970 1_555 1_555
C16A C17A 1.513 1_555 1_555
C17A H15A 0.971 1_555 1_555
H16A C17A 0.970 1_555 1_555
C18A C17A 1.518 1_555 1_555
H17A C18A 0.970 1_555 1_555
H18A C18A 0.970 1_555 1_555
C19A C12A 1.525 1_555 1_555
H19A C19A 0.959 1_555 1_555
H20A C19A 0.961 1_555 1_555
N1A Cu1A 2.005 1_555 1_555
N2A Cu1A 1.999 1_555 1_555
O1A C11A 1.212 1_555 1_555
O2A C11A 1.304 1_555 1_555
O5A Cu1A 1.943 1_555 1_555
O6A C16A 1.243 1_555 1_555
Cu1* O1 2.355 1_555 1_555
Cu1A* O1A 2.355 1_555 1_555
O1* Cu1 2.355 1_555 1_555
O1A* Cu1A 2.355 1_555 1_555
C5 N1 1.349 1_555 1_555
C6 N2 1.347 1_555 1_555
C10 N2 1.340 1_555 1_555
C13 O3 1.273 1_555 1_555
C16 O5 1.278 1_555 1_555
C18 C19 1.523 1_555 1_555
C14A C15A 1.529 1_555 1_555
C1A N1A 1.342 1_555 1_555
C5A N1A 1.349 1_555 1_555
C6A N2A 1.347 1_555 1_555
C10A N2A 1.340 1_555 1_555
C16A O5A 1.278 1_555 1_555
C18A C19A 1.523 1_555 1_555
#END

data_CSD_CIF_CIKLOY
_audit_creation_date 2007-10-08
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD CIKLOY
_database_code_depnum_ccdc_archive 'CCDC 602450'
_chemical_formula_sum 'C6 H23 N1 O19 Se3 U2'
_chemical_formula_moiety
;
(H3 O1 1+)n,n(C6 H16 N1 1+),n(H2 O17 Se3 U2 2-),n(H2 O1)
;
_journal_coden_Cambridge 93
_journal_volume 409
_journal_year 2006
_journal_page_first 625
_journal_name_full 'Dokl.Akad.Nauk SSSR(Russ.)(Proc.Nat.Acad.Sci.USSR) '
loop_
_publ_author_name
"S.V.Krivovichev"
"V.V.Gurzhii"
"I.G.Tananaev"
"B.F.Myasoedov"
_chemical_name_systematic
;
catena-[Oxonium triethylammonium 
tris(μ₃-selenato)-aqua-tetraoxo-di-uranium monohydrate]
;
_cell_volume   1153.558
_exptl_crystal_density_diffrn 3.242
_diffrn_ambient_temperature 295
_diffrn_special_details
;
racemic twin

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0371
_refine_ls_wR_factor_gt 0.0371
_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 8.816(2)
_cell_length_b 12.4459(15)
_cell_length_c 10.821(2)
_cell_angle_alpha 90
_cell_angle_beta 103.695(14)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
Se 1.22
U 1.34
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
U1 U 0.98023(6) -0.15295(4) 0.43293(5)
U2 U 0.99969(7) -0.36639(5) -0.02350(5)
Se1 Se 1.09007(19) -0.43405(13) 0.33338(14)
Se2 Se 1.1665(2) -0.12765(12) 0.15931(15)
Se3 Se 0.87241(19) -0.38246(13) 0.62161(14)
O1 O 0.9781(16) -0.3367(9) 0.3558(11)
O2 O 1.1827(15) -0.2433(10) 0.0921(12)
O3 O 1.0789(17) -0.4464(10) 0.1825(11)
O4 O 0.9375(15) -0.2622(10) 0.6011(13)
O5 O 1.2722(16) -0.4142(10) 0.4064(14)
O6 O 0.989(2) -0.1974(12) -0.1445(13)
H1 H 0.95820 -0.12890 -0.10860
H2 H 1.01540 -0.19730 -0.22940
O7 O 1.1840(15) -0.1601(12) 0.4940(12)
O8 O 1.0180(15) -0.1370(11) 0.2289(10)
O9 O 1.1589(17) -0.4158(10) -0.0710(12)
O10 O 0.8469(15) -0.3847(10) 0.7667(10)
O11 O 1.1118(15) -0.0451(10) 0.0413(13)
O12 O 1.0279(16) -0.5492(10) 0.3763(10)
O13 O 1.0095(16) -0.4674(10) 0.6110(12)
O14 O 0.7777(13) -0.1476(11) 0.372(1)
O15 O 0.8371(18) -0.3158(12) 0.0275(15)
O16 O 1.3275(17) -0.0981(10) 0.2511(12)
O17 O 0.7111(18) -0.4045(10) 0.5198(12)
O18 O 1.484(2) -0.2492(11) 0.4168(11)
H3 H 1.51180 -0.18770 0.49920
H4 H 1.42690 -0.21320 0.33770
H5 H 1.58630 -0.26960 0.39180
O19 O 1.5118(15) -0.0686(7) -0.4389(11)
H6 H 1.60280 -0.02360 -0.46460
H7 H 1.47380 -0.02950 -0.51560
N1 N 1.454(2) -0.1167(16) -0.1889(17)
H8 H 1.48050 -0.11070 -0.27360
C1 C 1.366(3) -0.2208(19) -0.192(2)
H9 H 1.34720 -0.23340 -0.10520
H10 H 1.26140 -0.21230 -0.25210
C2 C 1.442(5) -0.318(3) -0.229(4)
H11 H 1.37560 -0.38220 -0.22550
H12 H 1.54660 -0.32770 -0.16950
H13 H 1.45550 -0.30860 -0.31780
C3 C 1.606(3) -0.118(2) -0.092(2)
H14 H 1.66780 -0.05270 -0.10420
H15 H 1.66720 -0.18260 -0.10630
C4 C 1.586(3) -0.119(2) 0.045(3)
H16 H 1.69040 -0.12040 0.10540
H17 H 1.52580 -0.18500 0.05750
H18 H 1.52710 -0.05380 0.05990
C5 C 1.351(3) -0.022(2) -0.180(2)
H19 H 1.31180 -0.02830 -0.10050
H20 H 1.25880 -0.02230 -0.25410
C6 C 1.439(4) 0.083(3) -0.177(3)
H21 H 1.36750 0.14490 -0.17400
H22 H 1.48010 0.08930 -0.25590
H23 H 1.52880 0.08540 -0.10060
U1A U 1.01977(6) -0.65295(4) 0.56707(5)
U2* U 0.99969(7) -0.36639(5) 0.97650(5)
U2A U 1.00031(7) 0.13361(5) 0.02350(5)
O10* O 0.8469(15) -0.3847(10) -0.2333(10)
O11A O 0.8882(15) -0.5451(10) -0.0413(13)
O12A O 0.9721(16) -0.0492(10) 0.6237(10)
O13A O 0.9905(16) 0.0326(10) 0.3890(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
U1 O1 2.433 1_555 1_555
U2 O2 2.358 1_555 1_555
Se1 O1 1.617 1_555 1_555
Se2 O2 1.634 1_555 1_555
Se3 O4 1.637 1_555 1_555
O3 U2 2.390 1_555 1_555
O4 U1 2.372 1_555 1_555
O5 Se1 1.632 1_555 1_555
O6 U2 2.467 1_555 1_555
H1 O6 1.001 1_555 1_555
H2 O6 1.000 1_555 1_555
O7 U1 1.763 1_555 1_555
O8 U1 2.318 1_555 1_555
O9 U2 1.719 1_555 1_555
O10 Se3 1.638 1_555 1_555
O11 Se2 1.621 1_555 1_555
O12 Se1 1.640 1_555 1_555
O13 Se3 1.630 1_555 1_555
O14 U1 1.752 1_555 1_555
O15 U2 1.769 1_555 1_555
O16 Se2 1.571 1_555 1_555
O17 Se3 1.603 1_555 1_555
O18 H3 1.157 1_555 1_555
H4 O18 0.991 1_555 1_555
H5 O18 1.033 1_555 1_555
O19 H6 1.068 1_555 1_555
H7 O19 0.952 1_555 1_555
N1 H8 1.001 1_555 1_555
C1 N1 1.506 1_555 1_555
H9 C1 1.004 1_555 1_555
H10 C1 1.000 1_555 1_555
C2 C1 1.483 1_555 1_555
H11 C2 0.997 1_555 1_555
H12 C2 0.999 1_555 1_555
H13 C2 1.003 1_555 1_555
C3 N1 1.493 1_555 1_555
H14 C3 1.004 1_555 1_555
H15 C3 1.001 1_555 1_555
C4 C3 1.534 1_555 1_555
H16 C4 0.995 1_555 1_555
H17 C4 1.004 1_555 1_555
H18 C4 0.997 1_555 1_555
C5 N1 1.505 1_555 1_555
H19 C5 1.003 1_555 1_555
H20 C5 0.998 1_555 1_555
C6 C5 1.516 1_555 1_555
H21 C6 1.001 1_555 1_555
H22 C6 1.006 1_555 1_555
H23 C6 1.001 1_555 1_555
U1A O12 2.450 1_555 1_555
U2* O10 2.361 1_555 1_555
U2A O11 2.421 1_555 1_555
O10* U2 2.361 1_555 1_555
O11A U2 2.421 1_555 1_555
O12A U1 2.450 1_555 1_555
O13A U1 2.364 1_555 1_555
Se1 O3 1.620 1_555 1_555
Se2 O8 1.662 1_555 1_555
O13 U1A 2.364 1_555 1_555
#END

data_CSD_CIF_CUNZIV
_audit_creation_date 2010-08-06
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD CUNZIV
_database_code_depnum_ccdc_archive 'CCDC 733768'
_chemical_formula_sum 'C114 H105.4 Co2 N12 O36.7 S6'
_chemical_formula_moiety
;
C42 H30 O24 S6 6-,2(C36 H24 Co1 N6 2+),2(H3 O1 1+),10.7(H2 O1)
;
_journal_coden_Cambridge 1147
_journal_volume 9
_journal_year 2009
_journal_page_first 5311
_journal_name_full 'Cryst.Growth Des. '
loop_
_publ_author_name
"Yabing Liu"
"Wuping Liao"
"Yanfeng Bi"
"Xiaofei Wang"
"Hongjie Zhang"
_chemical_name_systematic
;
Dioxonium bis(tris(1,10-phenanthroline)-cobalt) 
37,38,39,40,41,42-hexahydroxycalix[6]arene-5,11,17,23,29,35-hexasulfonato 
hydrate
;
_cell_volume   2718.756
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 1.551
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 173
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0437
_refine_ls_wR_factor_gt 0.0437
_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 11.2771(5)
_cell_length_b 15.4311(7)
_cell_length_c 16.2779(7)
_cell_angle_alpha 85.799(1)
_cell_angle_beta 82.086(1)
_cell_angle_gamma 75.895(1)
_cell_formula_units_Z 1
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Co 1.26
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 0.76882(3) 0.67754(2) 0.23750(2)
S1 S 0.70781(7) 0.76787(5) 0.56979(5)
S2 S 0.22737(7) 0.70154(5) 0.27075(5)
S3 S -0.28241(7) 1.06517(6) 0.05568(5)
N1 N 0.6761(2) 0.64198(14) 0.33818(14)
N2 N 0.9040(2) 0.58687(15) 0.27527(14)
N3 N 0.7370(2) 0.58660(15) 0.17330(14)
N4 N 0.8634(2) 0.70797(15) 0.13451(14)
N5 N 0.6312(2) 0.76912(15) 0.20498(14)
N6 N 0.8028(2) 0.77141(15) 0.29615(14)
O1 O 0.16980(17) 0.86078(13) 0.55787(12)
H1 H 0.13070 0.84700 0.60270
O2 O 0.20873(17) 1.07853(12) 0.32255(12)
H2 H 0.22740 1.08540 0.36940
O3 O -0.01659(17) 1.17723(13) 0.30141(12)
H3 H 0.05300 1.14240 0.30380
O4 O 0.76266(18) 0.70286(14) 0.50788(14)
O5 O 0.72618(19) 0.73514(14) 0.65386(13)
O6 O 0.74403(18) 0.85271(13) 0.54956(13)
O7 O 0.1643(2) 0.70129(14) 0.19859(14)
O8 O 0.35821(19) 0.65988(13) 0.25477(15)
O9 O 0.1688(2) 0.66625(14) 0.34577(13)
O10 O -0.2564(2) 0.96827(15) 0.06092(15)
O11 O -0.41200(19) 1.10791(17) 0.07503(14)
O12 O -0.22750(19) 1.09945(16) -0.02249(13)
C1 C 0.3437(3) 0.77549(18) 0.62526(17)
C2 C 0.4714(3) 0.75565(18) 0.62579(17)
H4 H 0.50760 0.71490 0.66710
C3 C 0.5458(2) 0.79437(18) 0.56711(17)
C4 C 0.4935(3) 0.85448(18) 0.50708(17)
H5 H 0.54490 0.88150 0.46730
C5 C 0.3675(3) 0.87577(17) 0.50429(17)
C6 C 0.3107(3) 0.94935(18) 0.44554(17)
H6 H 0.37370 0.98280 0.42390
H7 H 0.24280 0.99120 0.47810
C7 C 0.2601(2) 0.92315(18) 0.37207(17)
C8 C 0.2609(2) 0.83606(18) 0.35713(17)
H8 H 0.29220 0.78940 0.39540
C9 C 0.2170(2) 0.81537(18) 0.28757(17)
C10 C 0.1699(2) 0.88257(18) 0.23155(17)
H9 H 0.13940 0.86800 0.18410
C11 C 0.1669(2) 0.97094(18) 0.24426(16)
C12 C 0.1248(2) 1.04406(18) 0.17983(17)
H10 H 0.16680 1.09270 0.18390
H11 H 0.15250 1.01940 0.12410
C13 C -0.0126(2) 1.08427(18) 0.18633(16)
C14 C -0.0812(3) 1.05895(19) 0.13170(17)
H12 H -0.04210 1.01390 0.09350
C15 C -0.2052(3) 1.0980(2) 0.13194(17)
C16 C -0.2635(3) 1.1648(2) 0.18582(17)
H13 H -0.34810 1.19290 0.18410
C17 C -0.1986(3) 1.19109(18) 0.24280(17)
C18 C -0.2641(3) 1.26153(19) 0.30492(18)
H14 H -0.20210 1.28460 0.32860
H15 H -0.31640 1.31220 0.27580
C19 C 0.2933(3) 0.83510(18) 0.56337(17)
C20 C 0.2116(2) 0.99021(18) 0.31461(17)
C21 C -0.0746(3) 1.14926(18) 0.24290(17)
C22 C 0.5585(3) 0.67431(19) 0.36850(18)
H16 H 0.50820 0.72010 0.33780
C23 C 0.5084(3) 0.6422(2) 0.44414(18)
H17 H 0.42470 0.66670 0.46460
C24 C 0.5780(3) 0.57616(19) 0.48908(18)
H18 H 0.54380 0.55570 0.54140
C25 C 0.7835(3) 0.4678(2) 0.4976(2)
H19 H 0.75500 0.44250 0.54930
C26 C 0.9009(3) 0.4365(2) 0.4637(2)
H20 H 0.95300 0.38860 0.49110
C27 C 1.0703(3) 0.4479(2) 0.3471(2)
H21 H 1.12800 0.40020 0.37040
C28 C 1.1042(3) 0.4915(2) 0.2752(2)
H22 H 1.18630 0.47420 0.24860
C29 C 1.0200(2) 0.56111(19) 0.24014(19)
H23 H 1.04600 0.59080 0.19020
C30 C 0.8695(3) 0.54376(19) 0.34719(17)
C31 C 0.9482(3) 0.4745(2) 0.3865(2)
C32 C 0.7007(3) 0.53831(19) 0.45763(18)
C33 C 0.7447(3) 0.57485(18) 0.38196(17)
C34 C 0.6720(3) 0.52553(19) 0.19592(19)
H24 H 0.63080 0.52470 0.25090
C35 C 0.6626(3) 0.4627(2) 0.1413(2)
H25 H 0.61560 0.41990 0.15940
C36 C 0.7205(3) 0.4625(2) 0.0621(2)
H26 H 0.71550 0.41900 0.02520
C37 C 0.8474(3) 0.5370(2) -0.0469(2)
H27 H 0.84380 0.49710 -0.08770
C38 C 0.9088(3) 0.6019(2) -0.0678(2)
H28 H 0.94670 0.60720 -0.12320
C39 C 0.9791(3) 0.7329(2) -0.0246(2)
H29 H 1.01940 0.74230 -0.07850
C40 C 0.9802(3) 0.7870(2) 0.0371(2)
H30 H 1.02100 0.83450 0.02620
C41 C 0.9216(3) 0.7734(2) 0.11663(19)
H31 H 0.92350 0.81200 0.15910
C42 C 0.8608(3) 0.65405(19) 0.07223(18)
C43 C 0.9181(3) 0.6628(2) -0.00849(19)
C44 C 0.7874(3) 0.5271(2) 0.0356(2)
C45 C 0.7947(3) 0.58679(19) 0.09406(18)
C46 C 0.5481(3) 0.7651(2) 0.15580(18)
H32 H 0.54860 0.70920 0.13460
C47 C 0.4600(3) 0.8411(2) 0.13452(19)
H33 H 0.40300 0.83660 0.09810
C48 C 0.4552(3) 0.9217(2) 0.1654(2)
H34 H 0.39580 0.97330 0.15020
C49 C 0.5432(3) 1.0078(2) 0.2575(2)
H35 H 0.48230 1.06120 0.24910
C50 C 0.6316(3) 1.0091(2) 0.3046(2)
H36 H 0.63150 1.06320 0.32890
C51 C 0.8265(3) 0.9266(2) 0.36223(19)
H37 H 0.83720 0.97920 0.38410
C52 C 0.9090(3) 0.8471(2) 0.37298(19)
H38 H 0.97660 0.84440 0.40290
C53 C 0.8945(3) 0.7695(2) 0.34011(17)
H39 H 0.95140 0.71430 0.34940
C54 C 0.7195(2) 0.85105(18) 0.28625(17)
C55 C 0.7259(3) 0.93081(19) 0.31899(18)
C56 C 0.5383(3) 0.92797(19) 0.21972(19)
C57 C 0.6260(2) 0.84980(18) 0.23657(17)
O13 O 0.4474(2) 0.48028(16) 0.31392(15)
O14 O 0.5946(3) 0.63024(19) -0.1907(2)
O15 O 0.5416(4) 0.6731(3) -0.0213(3)
O16 O -0.2948(3) 1.2879(2) -0.03831(18)
O17 O 0.7677(4) 0.7444(2) -0.18164(18)
O18 O -0.6573(2) 1.13888(19) 0.05014(17)
O19 O -0.3710(7) 1.4573(5) -0.1166(5)
H40 H 0.40950 0.53050 0.29450
H41 H 0.41860 0.45820 0.27690
H42 H -0.67510 1.11050 0.01250
H43 H -0.58110 1.11610 0.05230
H44 H 0.72070 0.78370 -0.15030
H45 H 0.64140 0.66470 -0.20920
H46 H 0.54600 0.65320 -0.14910
H47 H 0.61200 0.58660 -0.15600
H48 H 0.73420 0.76980 -0.22360
H49 H -0.27170 1.29970 -0.08890
H50 H -0.27090 1.23140 -0.03210
H51 H 0.51010 0.63060 0.00010
H52 H 0.47090 0.67570 -0.03550
H53 H 0.60810 0.68900 -0.03840
S1A S -0.70781(7) 1.23213(5) 0.43021(5)
S2A S -0.22737(7) 1.29846(5) 0.72925(5)
S3A S 0.28241(7) 0.93483(6) 0.94432(5)
O1A O -0.16980(17) 1.13922(13) 0.44213(12)
H1A H -0.13070 1.15300 0.39730
O2A O -0.20873(17) 0.92147(12) 0.67745(12)
H2A H -0.22740 0.91460 0.63060
O3A O 0.01659(17) 0.82277(13) 0.69859(12)
H3A H -0.05300 0.85760 0.69620
O4A O -0.76266(18) 1.29714(14) 0.49212(14)
O5A O -0.72618(19) 1.26486(14) 0.34614(13)
O6A O -0.74403(18) 1.14729(13) 0.45044(13)
O7A O -0.1643(2) 1.29871(14) 0.80141(14)
O8A O -0.35821(19) 1.34012(13) 0.74523(15)
O9A O -0.1688(2) 1.33375(14) 0.65423(13)
O10A O 0.2564(2) 1.03173(15) 0.93908(15)
O11A O 0.41200(19) 0.89209(17) 0.92497(14)
O12A O 0.22750(19) 0.90055(16) 1.02249(13)
C1A C -0.3437(3) 1.22451(18) 0.37474(17)
C2A C -0.4714(3) 1.24435(18) 0.37421(17)
H4A H -0.50760 1.28510 0.33290
C3A C -0.5458(2) 1.20563(18) 0.43289(17)
C4A C -0.4935(3) 1.14552(18) 0.49292(17)
H5A H -0.54490 1.11850 0.53270
C5A C -0.3675(3) 1.12423(17) 0.49571(17)
C6A C -0.3107(3) 1.05065(18) 0.55446(17)
H6A H -0.37370 1.01720 0.57610
H7A H -0.24280 1.00880 0.52190
C7A C -0.2601(2) 1.07685(18) 0.62793(17)
C8A C -0.2609(2) 1.16394(18) 0.64287(17)
H8A H -0.29220 1.21060 0.60460
C9A C -0.2170(2) 1.18463(18) 0.71243(17)
C10A C -0.1699(2) 1.11743(18) 0.76845(17)
H9A H -0.13940 1.13200 0.81590
C11A C -0.1669(2) 1.02906(18) 0.75574(16)
C12A C -0.1248(2) 0.95594(18) 0.82017(17)
H10A H -0.16680 0.90730 0.81610
H11A H -0.15250 0.98060 0.87590
C13A C 0.0126(2) 0.91573(18) 0.81367(16)
C14A C 0.0812(3) 0.94105(19) 0.86830(17)
H12A H 0.04210 0.98610 0.90650
C15A C 0.2052(3) 0.9020(2) 0.86806(17)
C16A C 0.2635(3) 0.8352(2) 0.81418(17)
H13A H 0.34810 0.80710 0.81590
C17A C 0.1986(3) 0.80891(18) 0.75720(17)
C18A C 0.2641(3) 0.73847(19) 0.69508(18)
H14A H 0.20210 0.71540 0.67140
H15A H 0.31640 0.68780 0.72420
C19A C -0.2933(3) 1.16490(18) 0.43663(17)
C20A C -0.2116(2) 1.00979(18) 0.68539(17)
C21A C 0.0746(3) 0.85074(18) 0.75710(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
Co1 N1 1.938 1_555 1_555
S1 O4 1.442 1_555 1_555
S2 O7 1.455 1_555 1_555
S3 O10 1.450 1_555 1_555
N1 C22 1.336 1_555 1_555
N2 Co1 1.937 1_555 1_555
N3 Co1 1.937 1_555 1_555
N4 Co1 1.951 1_555 1_555
N5 Co1 1.932 1_555 1_555
N6 Co1 1.931 1_555 1_555
O1 H1 0.841 1_555 1_555
O2 H2 0.839 1_555 1_555
O3 H3 0.840 1_555 1_555
O5 S1 1.448 1_555 1_555
O6 S1 1.466 1_555 1_555
O8 S2 1.454 1_555 1_555
O9 S2 1.442 1_555 1_555
O11 S3 1.450 1_555 1_555
O12 S3 1.458 1_555 1_555
C1 C2 1.398 1_555 1_555
C2 H4 0.950 1_555 1_555
C3 S1 1.778 1_555 1_555
C4 C3 1.386 1_555 1_555
H5 C4 0.951 1_555 1_555
C5 C4 1.385 1_555 1_555
C6 C5 1.506 1_555 1_555
H6 C6 0.989 1_555 1_555
H7 C6 0.991 1_555 1_555
C7 C6 1.513 1_555 1_555
C8 C7 1.381 1_555 1_555
H8 C8 0.950 1_555 1_555
C9 S2 1.771 1_555 1_555
C10 C9 1.384 1_555 1_555
H9 C10 0.950 1_555 1_555
C11 C10 1.386 1_555 1_555
C12 C11 1.517 1_555 1_555
H10 C12 0.991 1_555 1_555
H11 C12 0.990 1_555 1_555
C13 C12 1.514 1_555 1_555
C14 C13 1.389 1_555 1_555
H12 C14 0.950 1_555 1_555
C15 S3 1.778 1_555 1_555
C16 C15 1.381 1_555 1_555
H13 C16 0.950 1_555 1_555
C17 C16 1.395 1_555 1_555
C18 C17 1.521 1_555 1_555
H14 C18 0.990 1_555 1_555
H15 C18 0.991 1_555 1_555
C19 O1 1.366 1_555 1_555
C20 O2 1.371 1_555 1_555
C21 O3 1.375 1_555 1_555
C22 H16 0.950 1_555 1_555
C23 C22 1.391 1_555 1_555
H17 C23 0.950 1_555 1_555
C24 C23 1.360 1_555 1_555
H18 C24 0.950 1_555 1_555
C25 H19 0.950 1_555 1_555
C26 C25 1.348 1_555 1_555
H20 C26 0.950 1_555 1_555
C27 H21 0.950 1_555 1_555
C28 C27 1.362 1_555 1_555
H22 C28 0.950 1_555 1_555
C29 N2 1.330 1_555 1_555
H23 C29 0.950 1_555 1_555
C30 N2 1.361 1_555 1_555
C31 C26 1.438 1_555 1_555
C32 C24 1.405 1_555 1_555
C33 N1 1.354 1_555 1_555
C34 N3 1.331 1_555 1_555
H24 C34 0.951 1_555 1_555
C35 C34 1.394 1_555 1_555
H25 C35 0.950 1_555 1_555
C36 C35 1.362 1_555 1_555
H26 C36 0.949 1_555 1_555
C37 H27 0.949 1_555 1_555
C38 C37 1.350 1_555 1_555
H28 C38 0.950 1_555 1_555
C39 H29 0.949 1_555 1_555
C40 C39 1.355 1_555 1_555
H30 C40 0.950 1_555 1_555
C41 N4 1.327 1_555 1_555
H31 C41 0.951 1_555 1_555
C42 N4 1.365 1_555 1_555
C43 C38 1.427 1_555 1_555
C44 C36 1.401 1_555 1_555
C45 N3 1.362 1_555 1_555
C46 N5 1.329 1_555 1_555
H32 C46 0.951 1_555 1_555
C47 C46 1.396 1_555 1_555
H33 C47 0.950 1_555 1_555
C48 C47 1.362 1_555 1_555
H34 C48 0.949 1_555 1_555
C49 H35 0.950 1_555 1_555
C50 C49 1.343 1_555 1_555
H36 C50 0.949 1_555 1_555
C51 H37 0.950 1_555 1_555
C52 C51 1.363 1_555 1_555
H38 C52 0.951 1_555 1_555
C53 N6 1.330 1_555 1_555
H39 C53 0.950 1_555 1_555
C54 N6 1.367 1_555 1_555
C55 C50 1.430 1_555 1_555
C56 C48 1.398 1_555 1_555
C57 N5 1.367 1_555 1_555
O13 H40 0.850 1_555 1_555
O14 H45 0.849 1_555 1_555
O15 H51 0.851 1_555 1_555
O16 H49 0.849 1_555 1_555
O17 H44 0.850 1_555 1_555
O18 H42 0.851 1_555 1_555
H41 O13 0.850 1_555 1_555
H43 O18 0.850 1_555 1_555
H46 O14 0.850 1_555 1_555
H47 O14 0.849 1_555 1_555
H48 O17 0.850 1_555 1_555
H50 O16 0.850 1_555 1_555
H52 O15 0.851 1_555 1_555
H53 O15 0.850 1_555 1_555
S1A O4A 1.442 1_555 1_555
S2A O7A 1.455 1_555 1_555
S3A O10A 1.450 1_555 1_555
O1A H1A 0.841 1_555 1_555
O2A H2A 0.839 1_555 1_555
O3A H3A 0.840 1_555 1_555
O5A S1A 1.448 1_555 1_555
O6A S1A 1.466 1_555 1_555
O8A S2A 1.454 1_555 1_555
O9A S2A 1.442 1_555 1_555
O11A S3A 1.450 1_555 1_555
O12A S3A 1.458 1_555 1_555
C1A C18 1.516 1_555 1_555
C2A C1A 1.398 1_555 1_555
H4A C2A 0.950 1_555 1_555
C3A S1A 1.778 1_555 1_555
C4A C3A 1.386 1_555 1_555
H5A C4A 0.951 1_555 1_555
C5A C4A 1.385 1_555 1_555
C6A C5A 1.506 1_555 1_555
H6A C6A 0.989 1_555 1_555
H7A C6A 0.991 1_555 1_555
C7A C6A 1.513 1_555 1_555
C8A C7A 1.381 1_555 1_555
H8A C8A 0.950 1_555 1_555
C9A S2A 1.771 1_555 1_555
C10A C9A 1.384 1_555 1_555
H9A C10A 0.950 1_555 1_555
C11A C10A 1.386 1_555 1_555
C12A C11A 1.517 1_555 1_555
H10A C12A 0.991 1_555 1_555
H11A C12A 0.990 1_555 1_555
C13A C12A 1.514 1_555 1_555
C14A C13A 1.389 1_555 1_555
H12A C14A 0.950 1_555 1_555
C15A S3A 1.778 1_555 1_555
C16A C15A 1.381 1_555 1_555
H13A C16A 0.950 1_555 1_555
C17A C16A 1.395 1_555 1_555
C18A C1 1.516 1_555 1_555
H14A C18A 0.990 1_555 1_555
H15A C18A 0.991 1_555 1_555
C19A O1A 1.366 1_555 1_555
C20A O2A 1.371 1_555 1_555
C21A O3A 1.375 1_555 1_555
C1 C19 1.397 1_555 1_555
C2 C3 1.383 1_555 1_555
C5 C19 1.402 1_555 1_555
C7 C20 1.403 1_555 1_555
C8 C9 1.383 1_555 1_555
C11 C20 1.391 1_555 1_555
C13 C21 1.400 1_555 1_555
C14 C15 1.381 1_555 1_555
C17 C21 1.390 1_555 1_555
C25 C32 1.431 1_555 1_555
C27 C31 1.413 1_555 1_555
C28 C29 1.394 1_555 1_555
C30 C31 1.390 1_555 1_555
C30 C33 1.422 1_555 1_555
C32 C33 1.396 1_555 1_555
C37 C44 1.433 1_555 1_555
C39 C43 1.408 1_555 1_555
C40 C41 1.396 1_555 1_555
C42 C43 1.395 1_555 1_555
C42 C45 1.417 1_555 1_555
C44 C45 1.396 1_555 1_555
C49 C56 1.433 1_555 1_555
C51 C55 1.401 1_555 1_555
C52 C53 1.400 1_555 1_555
C54 C55 1.398 1_555 1_555
C54 C57 1.419 1_555 1_555
C56 C57 1.398 1_555 1_555
C1A C19A 1.397 1_555 1_555
C2A C3A 1.383 1_555 1_555
C5A C19A 1.402 1_555 1_555
C7A C20A 1.403 1_555 1_555
C8A C9A 1.383 1_555 1_555
C11A C20A 1.391 1_555 1_555
C13A C21A 1.400 1_555 1_555
C14A C15A 1.381 1_555 1_555
C17A C18A 1.521 1_555 1_555
C17A C21A 1.390 1_555 1_555
#END

data_CSD_CIF_DAPVAT
_audit_creation_date 2012-06-19
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD DAPVAT
_database_code_depnum_ccdc_archive 'CCDC 836801'
_chemical_formula_sum 'C12 H35 Cl6 O28 Pd1 S6'
_chemical_formula_moiety
;
C12 H24 Pd1 S6 3+,6(Cl1 O4 1-),H2 O1,3(H3 O1 1+)
;
_journal_coden_Cambridge 9
_journal_volume 51
_journal_year 2012
_journal_page_first 1450
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"E.Stephen"
"A.J.Blake"
"E.Carter"
"D.Collison"
"E.S.Davies"
"R.Edge"
"W.Lewis"
"D.M.Murphy"
"C.Wilson"
"R.O.Gould"
"A.J.Holder"
"J.McMaster"
"M.Schroder"
_chemical_name_systematic
;
tris(Oxonium) bis(1,4,7-trithionane-S,S',S'')-palladium(iii) hexaperchlorate 
monohydrate
;
_cell_volume   1848.184
_exptl_crystal_colour 'red'
_exptl_crystal_density_diffrn 2.047
_exptl_crystal_description 'tablet'
_diffrn_ambient_temperature 150
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0348
_refine_ls_wR_factor_gt 0.0348
_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 10.5602(11)
_cell_length_b 9.1932(10)
_cell_length_c 19.079(2)
_cell_angle_alpha 90
_cell_angle_beta 93.787(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
O 0.68
Pd 1.39
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 0.50000 0.50000 0.50000
S1 S 0.56244(7) 0.23426(9) 0.51110(4)
C1 C 0.7167(3) 0.2395(4) 0.47269(18)
H1 H 0.77170 0.16240 0.49450
H2 H 0.70450 0.21820 0.42180
C2 C 0.7834(3) 0.3855(4) 0.48261(18)
H3 H 0.86470 0.38100 0.45970
H4 H 0.80380 0.40070 0.53350
S2 S 0.69457(7) 0.54190(9) 0.44820(4)
C3 C 0.6590(3) 0.4971(4) 0.35534(16)
H5 H 0.71590 0.55300 0.32610
H6 H 0.67450 0.39230 0.34770
C4 C 0.5215(3) 0.5331(4) 0.33330(17)
H7 H 0.50370 0.50400 0.28370
H8 H 0.50950 0.63970 0.33620
S3 S 0.40794(7) 0.44411(8) 0.38660(4)
C5 C 0.4430(3) 0.2516(3) 0.37338(17)
H9 H 0.37490 0.20890 0.34160
H10 H 0.52350 0.24340 0.34990
C6 C 0.4541(3) 0.1644(3) 0.44095(17)
H11 H 0.48130 0.06460 0.42960
H12 H 0.36860 0.15710 0.45900
Cl1 Cl 0.76268(8) 0.13717(9) 0.67202(4)
Cl2 Cl 0.07197(7) 0.31155(9) 0.37781(4)
Cl3 Cl 0.28349(7) 0.07361(9) 0.66449(4)
O1 O 0.8057(3) 0.0346(3) 0.62288(16)
O2 O 0.8543(3) 0.1513(3) 0.73273(14)
O3 O 0.6437(3) 0.0934(4) 0.69562(16)
O4 O 0.7509(3) 0.2788(3) 0.63959(14)
O5 O 0.1567(2) 0.2855(3) 0.43948(13)
O6 O 0.0261(2) 0.4610(3) 0.38147(14)
O7 O -0.0339(2) 0.2141(3) 0.37902(13)
O8 O 0.1384(2) 0.2942(3) 0.31545(13)
O9 O 0.3207(2) 0.0960(3) 0.59405(13)
O10 O 0.3168(2) -0.0706(3) 0.68803(13)
O11 O 0.3404(2) 0.1793(3) 0.71140(14)
O12 O 0.1442(2) 0.0879(3) 0.66294(13)
O13 O 0.9560(2) 0.4089(3) 0.74160(13)
H13 H 0.913(3) 0.336(3) 0.736(2)
H14 H 0.958(4) 0.455(4) 0.7037(14)
H15 H 0.924(4) 0.460(4) 0.7709(18)
O14 O 0.0318(3) 0.1123(4) 0.52937(17)
H16 H 0.065(4) 0.101(6) 0.5705(14)
H17 H 0.076(4) 0.169(5) 0.507(2)
H18 H 0.003(13) 0.032(8) 0.514(7)
S1B S 0.43756(7) 0.76574(9) 0.48890(4)
C1B C 0.2833(3) 0.7605(4) 0.52731(18)
H1B H 0.22830 0.83760 0.50550
H2B H 0.29550 0.78180 0.57820
C2B C 0.2166(3) 0.6145(4) 0.51739(18)
H3B H 0.13530 0.61900 0.54030
H4B H 0.19620 0.59930 0.46650
S2B S 0.30543(7) 0.45810(9) 0.55180(4)
C3B C 0.3410(3) 0.5029(4) 0.64466(16)
H5B H 0.28410 0.44700 0.67390
H6B H 0.32550 0.60770 0.65230
C4B C 0.4785(3) 0.4669(4) 0.66670(17)
H7B H 0.49630 0.49600 0.71630
H8B H 0.49050 0.36030 0.66380
S3B S 0.59206(7) 0.55589(8) 0.61340(4)
C5B C 0.5570(3) 0.7484(3) 0.62662(17)
H9B H 0.62510 0.79110 0.65840
H10B H 0.47650 0.75660 0.65010
C6B C 0.5459(3) 0.8356(3) 0.55905(17)
H11B H 0.51870 0.93540 0.57040
H12B H 0.63140 0.84290 0.54100
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 2.536 1_555 1_555
S1 C1 1.831 1_555 1_555
C1 H1 0.990 1_555 1_555
H2 C1 0.991 1_555 1_555
C2 C1 1.522 1_555 1_555
H3 C2 0.990 1_555 1_555
H4 C2 0.990 1_555 1_555
S2 Pd1 2.370 1_555 1_555
C3 S2 1.833 1_555 1_555
H5 C3 0.990 1_555 1_555
H6 C3 0.990 1_555 1_555
C4 C3 1.521 1_555 1_555
H7 C4 0.989 1_555 1_555
H8 C4 0.990 1_555 1_555
S3 Pd1 2.369 1_555 1_555
C5 S3 1.829 1_555 1_555
H9 C5 0.991 1_555 1_555
H10 C5 0.990 1_555 1_555
C6 S1 1.819 1_555 1_555
H11 C6 0.990 1_555 1_555
H12 C6 0.990 1_555 1_555
Cl1 O1 1.425 1_555 1_555
Cl2 O5 1.450 1_555 1_555
Cl3 O9 1.440 1_555 1_555
O2 Cl1 1.465 1_555 1_555
O3 Cl1 1.421 1_555 1_555
O4 Cl1 1.443 1_555 1_555
O6 Cl2 1.460 1_555 1_555
O7 Cl2 1.434 1_555 1_555
O8 Cl2 1.429 1_555 1_555
O10 Cl3 1.436 1_555 1_555
O11 Cl3 1.427 1_555 1_555
O12 Cl3 1.475 1_555 1_555
O13 H13 0.813 1_555 1_555
H14 O13 0.840 1_555 1_555
H15 O13 0.820 1_555 1_555
O14 H16 0.844 1_555 1_555
H17 O14 0.835 1_555 1_555
H18 O14 0.844 1_555 1_555
S1B Pd1 2.536 1_555 1_555
C1B S1B 1.831 1_555 1_555
H1B C1B 0.990 1_555 1_555
H2B C1B 0.991 1_555 1_555
C2B C1B 1.522 1_555 1_555
H3B C2B 0.990 1_555 1_555
H4B C2B 0.990 1_555 1_555
S2B Pd1 2.370 1_555 1_555
C3B S2B 1.833 1_555 1_555
H5B C3B 0.990 1_555 1_555
H6B C3B 0.990 1_555 1_555
C4B C3B 1.521 1_555 1_555
H7B C4B 0.989 1_555 1_555
H8B C4B 0.990 1_555 1_555
S3B Pd1 2.369 1_555 1_555
C5B S3B 1.829 1_555 1_555
H9B C5B 0.991 1_555 1_555
H10B C5B 0.990 1_555 1_555
C6B S1B 1.819 1_555 1_555
H11B C6B 0.990 1_555 1_555
H12B C6B 0.990 1_555 1_555
C2 S2 1.816 1_555 1_555
C4 S3 1.817 1_555 1_555
C5 C6 1.516 1_555 1_555
C2B S2B 1.816 1_555 1_555
C4B S3B 1.817 1_555 1_555
C5B C6B 1.516 1_555 1_555
#END

data_CSD_CIF_DEWLOG01
_audit_creation_date 2002-10-14
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD DEWLOG01
_database_code_depnum_ccdc_archive 'CCDC 181104'
_chemical_formula_sum 'C10 H18 O5 S1'
_chemical_formula_moiety
;
C10 H15 O4 S1 1-,H3 O1 1+
;
_journal_coden_Cambridge 1078
_journal_year 2002
_journal_name_full 'CSD Communication(Private Communication) '
loop_
_publ_author_name
"S.J.Borwick"
"D.J.Watkin"
_chemical_name_systematic
;
Oxonium (1S)-(+)-camphor-10-sulfonic acid
;
_chemical_name_common
;
Oxonium d-camphor-10-sulfonic acid
;
_cell_volume   1181.120
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.408
_exptl_special_details
;
contribution from Chemical Crystallography Laboratory, University of Oxford, 
9 Parks Road, Oxford, OX1 3QS, England
;
_exptl_crystal_description 'plate'
_exptl_crystal_preparation 'water'
_diffrn_ambient_temperature 150
#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 6.7415(1)
_cell_length_b 11.2577(3)
_cell_length_c 15.5628(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
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 0.76931(6) 0.55734(4) 0.04345(3)
O1 O 0.2780(2) 0.62438(13) 0.0269(1)
O2 O 0.7765(3) 0.68492(12) 0.0622(1)
O3 O 0.9570(2) 0.51235(14) 0.0084(1)
O4 O 0.6033(2) 0.52411(14) -0.0118(1)
O5 O 0.3440(2) 0.38586(16) 0.10770(12)
C1 C 0.7337(3) 0.49144(15) 0.14599(11)
C2 C 0.6931(3) 0.35882(16) 0.14853(11)
C3 C 0.8159(3) 0.27774(18) 0.08755(15)
C4 C 0.8043(4) 0.15290(18) 0.12995(16)
C5 C 0.6633(3) 0.17369(18) 0.20600(14)
C6 C 0.4569(4) 0.1965(2) 0.16704(16)
C7 C 0.4767(3) 0.32408(17) 0.13436(13)
C8 C 0.7257(3) 0.29890(16) 0.23849(12)
C9 C 0.9395(4) 0.3059(3) 0.27065(19)
C10 C 0.5887(4) 0.3486(2) 0.30910(15)
H1 H 0.394(6) 0.579(3) 0.012(2)
H2 H 0.274(6) 0.688(3) -0.004(2)
H3 H 0.166(6) 0.587(3) 0.025(2)
H4 H 0.854(6) 0.513(3) 0.177(2)
H5 H 0.629(6) 0.535(3) 0.169(2)
H6 H 0.957(6) 0.307(3) 0.082(2)
H7 H 0.756(6) 0.278(3) 0.029(2)
H8 H 0.932(6) 0.125(4) 0.146(2)
H9 H 0.749(6) 0.089(3) 0.088(2)
H10 H 0.669(5) 0.114(3) 0.249(2)
H11 H 0.430(6) 0.146(4) 0.125(2)
H12 H 0.355(6) 0.196(3) 0.210(2)
H13 H 1.029(6) 0.291(3) 0.227(3)
H14 H 0.966(6) 0.384(4) 0.294(2)
H15 H 0.963(6) 0.252(3) 0.316(3)
H16 H 0.450(6) 0.358(4) 0.290(2)
H17 H 0.636(6) 0.423(4) 0.324(2)
H18 H 0.597(6) 0.297(3) 0.361(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
S1 O2 1.466 1_555 1_555
O1 H1 0.962 1_555 1_555
O3 S1 1.468 1_555 1_555
O4 S1 1.460 1_555 1_555
O5 C7 1.207 1_555 1_555
C1 S1 1.776 1_555 1_555
C2 C1 1.518 1_555 1_555
C3 C2 1.555 1_555 1_555
C4 C3 1.555 1_555 1_555
C5 C4 1.536 1_555 1_555
C6 C5 1.539 1_555 1_555
C7 C2 1.526 1_555 1_555
C8 C2 1.570 1_555 1_555
C9 C8 1.528 1_555 1_555
C10 C8 1.541 1_555 1_555
H2 O1 0.863 1_555 1_555
H3 O1 0.865 1_555 1_555
H4 C1 0.974 1_555 1_555
H5 C1 0.931 1_555 1_555
H6 C3 1.010 1_555 1_555
H7 C3 0.997 1_555 1_555
H8 C4 0.950 1_555 1_555
H9 C4 1.041 1_555 1_555
H10 C5 0.949 1_555 1_555
H11 C6 0.886 1_555 1_555
H12 C6 0.959 1_555 1_555
H13 C9 0.924 1_555 1_555
H14 C9 0.968 1_555 1_555
H15 C9 0.944 1_555 1_555
H16 C10 0.987 1_555 1_555
H17 C10 0.926 1_555 1_555
H18 C10 0.996 1_555 1_555
C5 C8 1.555 1_555 1_555
C6 C7 1.529 1_555 1_555
#END

data_CSD_CIF_DIWQIJ
_audit_creation_date 2000-06-04
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD DIWQIJ
_database_code_depnum_ccdc_archive 'CCDC 141042'
_database_code_depnum_ccdc_journal 188/210
_chemical_formula_sum 'C26 H49 N1 O8 S1'
_chemical_formula_moiety
;
C26 H44 N1 O6 S1 1-,H3 O1 1+,H2 O1
;
_journal_coden_Cambridge 188
_journal_year 2000
_journal_page_first 403
_journal_name_full 'J.Chem.Soc.,Perkin Trans.2 '
loop_
_publ_author_name
"S.Candeloro De Sanctis"
"A.A.D'Archivio"
"L.Galantini"
"E.Gavuzzo"
"E.Giglio"
_chemical_name_systematic
;
Oxonoium 3α,7β-dihydroxy-5β-cholanoyltaurine monohydrate
;
_chemical_name_common
;
Oxonium tauroursodeoxycholate monohydrate
;
_chemical_melting_point 432
_cell_volume   1392.966
_exptl_crystal_density_diffrn 1.278
_exptl_special_details
;
Melting point range 432-433K

;
_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 0.036
_refine_ls_wR_factor_gt 0.036
_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 9.659(3)
_cell_length_b 8.334(2)
_cell_length_c 17.308(5)
_cell_angle_alpha 90
_cell_angle_beta 91.18(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
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
O1 O 1.5298(4) 0.6865(6) -0.5046(3)
H1 H 1.4736(4) 0.6732(6) -0.4863(3)
H2 H 1.5448(4) 0.6025(6) -0.5174(3)
O2 O 1.3204(3) 0.9537(4) -0.6829(1)
H3 H 1.4028(3) 0.9510(4) -0.6552(1)
H4 H 1.2606(3) 0.9010(4) -0.6543(1)
H5 H 1.2884(3) 1.0503(4) -0.6787(1)
S1 S 1.1708(1) 0.8258(3) -0.51251(4)
C1 C 0.8378(4) 1.0318(5) 0.2614(2)
C2 C 0.6969(4) 1.0410(5) 0.2982(2)
C3 C 0.6787(3) 0.8990(5) 0.3516(2)
C4 C 0.6914(3) 0.7425(5) 0.3073(2)
C5 C 0.8309(3) 0.7294(5) 0.2661(2)
C6 C 0.8406(4) 0.5725(5) 0.2218(2)
C7 C 0.7540(4) 0.5711(4) 0.1470(2)
C8 C 0.7903(3) 0.7092(4) 0.0936(2)
C9 C 0.7708(3) 0.8691(4) 0.1388(2)
C10 C 0.8629(3) 0.8758(5) 0.2143(2)
C11 C 0.7884(5) 1.0176(5) 0.0890(2)
C12 C 0.7076(4) 1.0116(5) 0.0110(2)
C13 C 0.7408(3) 0.8606(4) -0.0341(2)
C14 C 0.7050(3) 0.7161(4) 0.0183(2)
C15 C 0.7090(4) 0.5719(5) -0.0373(2)
C16 C 0.6551(4) 0.6400(5) -0.1153(2)
C17 C 0.6466(3) 0.8259(5) -0.1062(2)
C18 C 0.8940(3) 0.8580(6) -0.0578(2)
C19 C 1.0185(3) 0.8752(7) 0.1943(2)
C20 C 0.6775(3) 0.9145(5) -0.1823(2)
C21 C 0.6699(5) 1.0974(6) -0.1747(2)
C22 C 0.5804(3) 0.8562(5) -0.2477(2)
C23 C 0.6252(4) 0.9077(6) -0.3290(2)
C24 C 0.7677(3) 0.8465(5) -0.3465(2)
O3 O 0.5472(3) 0.9118(4) 0.3885(1)
O4 O 0.7680(4) 0.4153(4) 0.1120(2)
O5 O 0.8048(3) 0.7048(4) -0.3350(2)
N1 N 0.8566(3) 0.9507(4) -0.3746(2)
C25 C 0.9957(4) 0.9064(5) -0.3974(2)
C26 C 0.9985(3) 0.8576(5) -0.4826(2)
O6 O 1.1576(3) 0.7874(4) -0.5956(1)
O7 O 1.2435(3) 0.9749(5) -0.4996(2)
O8 O 1.2237(4) 0.6889(5) -0.4695(2)
H6 H 0.8921(3) 0.6936(4) 0.0802(2)
H7 H 0.6015(3) 0.7278(4) 0.0306(2)
H8 H 0.6680(3) 0.8622(4) 0.1549(2)
H9 H 0.8984(3) 0.7329(5) 0.3092(2)
H10 H 0.7481(3) 0.9075(5) 0.3945(2)
H11 H 1.0459(3) 0.7871(7) 0.1573(2)
H12 H 0.8060(4) 0.5354(5) -0.0409(2)
H13 H 0.6224(4) 1.0364(5) 0.2614(2)
H14 H 0.6139(3) 0.7355(5) 0.2681(2)
H15 H 0.9566(3) 0.9398(5) -0.5158(2)
H16 H 1.0290(4) 0.8164(5) -0.3659(2)
H17 H 0.6881(4) 1.1363(5) 0.3276(2)
H18 H 0.6540(4) 0.5789(4) 0.1578(2)
H19 H 0.9504(3) 0.7561(5) -0.4951(2)
H20 H 0.9163(3) 0.7613(6) -0.0925(2)
H21 H 0.9106(4) 1.0333(5) 0.3006(2)
H22 H 0.7336(5) 1.1412(6) -0.1405(2)
H23 H 0.6850(3) 0.6510(5) 0.3367(2)
H24 H 0.5757(3) 0.7357(5) -0.2444(2)
H25 H 0.8338(3) 1.0499(4) -0.3905(2)
H26 H 0.8519(4) 1.1226(5) 0.2295(2)
H27 H 0.8201(4) 0.4851(5) 0.2498(2)
H28 H 0.5606(4) 0.8636(6) -0.3645(2)
H29 H 0.9559(3) 0.8553(6) -0.0161(2)
H30 H 0.5669(4) 0.5906(5) -0.1208(2)
H31 H 0.4908(3) 0.8987(5) -0.2389(2)
H32 H 0.7239(4) 1.1151(5) -0.0154(2)
H33 H 0.8919(5) 1.0351(5) 0.0776(2)
H34 H 0.6175(4) 1.0332(6) -0.3365(2)
H35 H 0.6655(4) 0.4824(5) -0.0164(2)
H36 H 1.0553(4) 1.0064(5) -0.3920(2)
H37 H 0.9143(3) 0.9537(6) -0.0850(2)
H38 H 0.6059(4) 1.0286(5) 0.0211(2)
H39 H 0.5421(3) 0.8417(4) 0.4208(1)
H40 H 0.5786(5) 1.1315(6) -0.1519(2)
H41 H 0.7685(3) 0.8902(5) -0.1976(2)
H42 H 0.7090(4) 0.6106(5) -0.1548(2)
H43 H 0.7649(5) 1.1125(5) 0.1155(2)
H44 H 0.6637(5) 1.1419(6) -0.2185(2)
H45 H 1.0696(3) 0.8650(7) 0.2337(2)
H46 H 1.0486(3) 0.9714(7) 0.1643(2)
H47 H 0.8430(4) 0.4035(4) 0.0976(2)
H48 H 0.5502(3) 0.8550(5) -0.0933(2)
H49 H 0.9370(4) 0.5598(5) 0.2080(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 0.644 1_555 1_555
H2 O1 0.749 1_555 1_555
O2 H3 0.921 1_555 1_555
H4 O2 0.885 1_555 1_555
H5 O2 0.866 1_555 1_555
S1 C26 1.773 1_555 1_555
C1 C2 1.516 1_555 1_555
C2 C3 1.514 1_555 1_555
C3 C4 1.519 1_555 1_555
C4 C5 1.541 1_555 1_555
C5 C6 1.520 1_555 1_555
C6 C7 1.527 1_555 1_555
C7 C8 1.522 1_555 1_555
C8 C9 1.559 1_555 1_555
C9 C10 1.567 1_555 1_555
C10 C1 1.556 1_555 1_555
C11 C9 1.520 1_555 1_555
C12 C11 1.546 1_555 1_555
C13 C12 1.519 1_555 1_555
C14 C8 1.529 1_555 1_555
C15 C14 1.541 1_555 1_555
C16 C15 1.545 1_555 1_555
C17 C13 1.556 1_555 1_555
C18 C13 1.544 1_555 1_555
C19 C10 1.549 1_555 1_555
C20 C17 1.544 1_555 1_555
C21 C20 1.532 1_555 1_555
C22 C20 1.534 1_555 1_555
C23 C22 1.542 1_555 1_555
C24 C23 1.505 1_555 1_555
O3 C3 1.437 1_555 1_555
O4 C7 1.440 1_555 1_555
O5 C24 1.249 1_555 1_555
N1 C24 1.321 1_555 1_555
C25 N1 1.456 1_555 1_555
C26 C25 1.530 1_555 1_555
O6 S1 1.476 1_555 1_555
O7 S1 1.442 1_555 1_555
O8 S1 1.450 1_555 1_555
H6 C8 1.023 1_555 1_555
H7 C14 1.031 1_555 1_555
H8 C9 1.038 1_555 1_555
H9 C5 0.981 1_555 1_555
H10 C3 0.993 1_555 1_555
H11 C19 1.013 1_555 1_555
H12 C15 0.988 1_555 1_555
H13 C2 0.952 1_555 1_555
H14 C4 1.002 1_555 1_555
H15 C26 0.977 1_555 1_555
H16 C25 0.978 1_555 1_555
H17 C2 0.948 1_555 1_555
H18 C7 0.990 1_555 1_555
H19 C26 0.987 1_555 1_555
H20 C18 1.030 1_555 1_555
H21 C1 0.967 1_555 1_555
H22 C21 0.920 1_555 1_555
H23 C4 0.920 1_555 1_555
H24 C22 1.007 1_555 1_555
H25 N1 0.897 1_555 1_555
H26 C1 0.948 1_555 1_555
H27 C6 0.899 1_555 1_555
H28 C23 0.941 1_555 1_555
H29 C18 0.928 1_555 1_555
H30 C16 0.949 1_555 1_555
H31 C22 0.950 1_555 1_555
H32 C12 0.990 1_555 1_555
H33 C11 1.033 1_555 1_555
H34 C23 1.056 1_555 1_555
H35 C15 0.933 1_555 1_555
H36 C25 1.016 1_555 1_555
H37 C18 0.949 1_555 1_555
H38 C12 1.011 1_555 1_555
H39 O3 0.811 1_555 1_555
H40 C21 1.014 1_555 1_555
H41 C20 0.945 1_555 1_555
H42 C16 0.902 1_555 1_555
H43 C11 0.944 1_555 1_555
H44 C21 0.845 1_555 1_555
H45 C19 0.838 1_555 1_555
H46 C19 1.002 1_555 1_555
H47 O4 0.777 1_555 1_555
H48 C17 0.992 1_555 1_555
H49 C6 0.972 1_555 1_555
C5 C10 1.549 1_555 1_555
C13 C14 1.551 1_555 1_555
C16 C17 1.560 1_555 1_555
#END

data_CSD_CIF_DOTSUB
_audit_creation_date 2009-07-13
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD DOTSUB
_database_code_depnum_ccdc_archive 'CCDC 624554'
_chemical_formula_sum 'C50 H51 Mo8 N10 Na1 O30'
_chemical_formula_moiety
;
(C10 H10 N2 2+)n,n(H3 O1 1+),n(Mo8 Na1 O26 3-),4n(C10 H8 N2),3n(H2 O1)
;
_journal_coden_Cambridge 155
_journal_volume 362
_journal_year 2009
_journal_page_first 238
_journal_name_full 'Inorg.Chim.Acta '
loop_
_publ_author_name
"H.Kobayashi"
"K.Ikarashi"
"K.Uematsu"
"K.Toda"
"H.Okawa"
"Z.Taoyun"
"M.Sato"
_chemical_name_systematic
;
catena-[4,4'-Bipyridinium hydronium tetrakis(4,4'-bipyridine) 
bis(μ₅-oxo)-tetrakis(μ₃-oxo)-tetradecakis(μ₂-oxo)-hexaoxo-octa-molybd
enum-sodium dihydrate]
;
_cell_volume   6507.317
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 2.105
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 297
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0463
_refine_ls_wR_factor_gt 0.0463
_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 23.169(4)
_cell_length_b 18.708(5)
_cell_length_c 18.754(3)
_cell_angle_alpha 90
_cell_angle_beta 126.820(6)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Mo 1.36
N 0.68
Na 1.93
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Na1 Na 0.00000 0.00000 0.50000
Mo1 Mo -0.08011(2) -0.00553(2) 0.63944(2)
Mo2 Mo 0.03742(2) 0.11759(2) 0.69471(3)
Mo3 Mo -0.15466(2) -0.00738(2) 0.75100(3)
Mo4 Mo -0.03492(2) -0.12943(2) 0.80831(3)
O1 O -0.16237(18) -0.00603(16) 0.6247(2)
O2 O -0.05735(17) 0.09493(15) 0.67070(19)
O3 O 0.04315(19) 0.20646(19) 0.7136(2)
O4 O -0.13524(17) 0.09125(18) 0.7425(2)
O5 O -0.2458(2) -0.0087(2) 0.6944(3)
O6 O -0.13409(18) -0.10554(18) 0.7431(2)
O7 O -0.0378(2) -0.2193(2) 0.7935(2)
O8 O -0.05824(17) -0.10693(16) 0.6705(2)
O9 O -0.1034(2) -0.00663(18) 0.5350(2)
O10 O 0.00664(19) 0.10886(19) 0.5868(2)
O11 O 0.1206(2) -0.00673(19) 0.6392(2)
O12 O 0.0057(2) -0.11768(19) 0.5846(2)
O13 O 0.03428(16) -0.00596(15) 0.7112(2)
N1 N 0.1815(3) 0.4264(3) 0.7980(4)
H1 H 0.15710 0.46370 0.76810
N2 N 0.3823(4) 0.1271(3) 1.0497(4)
H2 H 0.40710 0.09060 1.08130
C1 C 0.2519(4) 0.4321(4) 0.8593(5)
H3 H 0.27420 0.47610 0.86890
C2 C 0.2926(4) 0.3742(4) 0.9090(5)
H4 H 0.34210 0.37890 0.95190
C3 C 0.2595(3) 0.3083(3) 0.8948(4)
C4 C 0.3022(3) 0.2451(3) 0.9481(4)
C5 C 0.3656(4) 0.2524(4) 1.0330(4)
H5 H 0.38250 0.29770 1.05750
C6 C 0.4029(4) 0.1936(4) 1.0803(5)
H6 H 0.44530 0.19990 1.13740
C7 C 0.3221(5) 0.1200(4) 0.9691(5)
H7 H 0.30680 0.07410 0.94640
C8 C 0.2810(4) 0.1757(4) 0.9169(5)
H8 H 0.23860 0.16750 0.86040
C9 C 0.1862(4) 0.3047(4) 0.8287(4)
H9 H 0.16260 0.26110 0.81590
C10 C 0.1475(4) 0.3646(4) 0.7813(5)
H10 H 0.09780 0.36170 0.73810
N3 N -0.0105(3) 0.4018(4) 0.4566(4)
N4 N 0.2789(3) 0.1610(3) 0.7148(4)
C11 C 0.0571(4) 0.4245(4) 0.5131(5)
H11 H 0.06590 0.47330 0.51540
C12 C 0.1146(3) 0.3805(3) 0.5679(4)
H12 H 0.16070 0.39970 0.60580
C13 C 0.1044(3) 0.3074(3) 0.5671(4)
C14 C 0.1644(3) 0.2574(3) 0.6190(4)
C15 C 0.2348(3) 0.2802(4) 0.6816(4)
H13 H 0.24500 0.32880 0.69310
C16 C 0.2894(4) 0.2309(4) 0.7264(5)
H14 H 0.33630 0.24750 0.76720
C17 C 0.2124(4) 0.1393(4) 0.6556(5)
H15 H 0.20440 0.09040 0.64610
C18 C 0.1550(4) 0.1832(3) 0.6078(5)
H16 H 0.10910 0.16420 0.56730
C19 C 0.0325(4) 0.2836(4) 0.5101(5)
H17 H 0.02110 0.23560 0.50780
C20 C -0.0197(4) 0.3330(4) 0.4584(6)
H18 H -0.06680 0.31610 0.42050
N5 N 0.1331(3) 0.3977(3) 0.4004(4)
C21 C 0.2026(4) 0.4062(4) 0.4658(5)
H19 H 0.21990 0.45240 0.48550
C22 C 0.2494(4) 0.3514(3) 0.5054(5)
H20 H 0.29780 0.36050 0.55070
C23 C 0.2259(3) 0.2808(3) 0.4791(4)
C24 C 0.1509(4) 0.2734(4) 0.4109(4)
H21 H 0.13060 0.22820 0.39140
C25 C 0.1094(4) 0.3312(4) 0.3749(5)
H22 H 0.06070 0.32450 0.32890
O14 O 0.1218(3) 0.4505(3) 0.2143(4)
O15 O -0.0480(5) 0.5147(3) 0.1648(5)
H23 H 0.08800 0.43570 0.16240
H24 H 0.15210 0.41640 0.23590
H25 H -0.07480 0.47790 0.14430
H26 H -0.06970 0.54960 0.12910
H27 H -0.01640 0.51470 0.22100
Na1F Na 0.00000 0.00000 1.00000
Mo1B Mo 0.08011(2) -0.00553(2) 0.86056(2)
Mo2B Mo -0.03742(2) 0.11759(2) 0.80529(3)
Mo3B Mo 0.15466(2) -0.00738(2) 0.74900(3)
Mo4B Mo 0.03492(2) -0.12943(2) 0.69169(3)
O1B O 0.16237(18) -0.00603(16) 0.8753(2)
O2B O 0.05735(17) 0.09493(15) 0.82930(19)
O3B O -0.04315(19) 0.20646(19) 0.7864(2)
O4B O 0.13524(17) 0.09125(18) 0.7575(2)
O5B O 0.2458(2) -0.0087(2) 0.8056(3)
O6B O 0.13409(18) -0.10554(18) 0.7569(2)
O7B O 0.0378(2) -0.2193(2) 0.7065(2)
O8B O 0.05824(17) -0.10693(16) 0.8295(2)
O9D O 0.1034(2) 0.00663(18) 0.4650(2)
O9B O 0.1034(2) -0.00663(18) 0.9650(2)
O10D O -0.00664(19) -0.10886(19) 0.4132(2)
O10B O -0.00664(19) 0.10886(19) 0.9132(2)
O11D O -0.1206(2) 0.00673(19) 0.3608(2)
O11B O -0.1206(2) -0.00673(19) 0.8608(2)
O12D O -0.0057(2) 0.11768(19) 0.4154(2)
O12B O -0.0057(2) -0.11768(19) 0.9154(2)
O13B O -0.03428(16) -0.00596(15) 0.7888(2)
C22E C 0.2506(4) 0.1486(3) 0.4946(5)
C23E C 0.2741(3) 0.2192(3) 0.5209(4)
C24E C 0.3491(4) 0.2266(4) 0.5891(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
Na1 O9 2.841 1_555 1_555
Mo1 O1 1.754 1_555 1_555
Mo2 O2 2.005 1_555 1_555
Mo3 O1 2.266 1_555 1_555
Mo4 O6 1.899 1_555 1_555
O2 Mo1 1.945 1_555 1_555
O3 Mo2 1.688 1_555 1_555
O4 Mo3 1.928 1_555 1_555
O5 Mo3 1.703 1_555 1_555
O6 Mo3 1.925 1_555 1_555
O7 Mo4 1.699 1_555 1_555
O8 Mo1 1.960 1_555 1_555
O9 Mo1 1.691 1_555 1_555
O10 Na1 2.554 1_555 1_555
O11 Na1 2.428 1_555 1_555
O12 Na1 2.670 1_555 1_555
O13 Mo1 2.135 1_555 1_555
N1 H1 0.861 1_555 1_555
N2 H2 0.860 1_555 1_555
C1 N1 1.321 1_555 1_555
H3 C1 0.930 1_555 1_555
C2 C1 1.370 1_555 1_555
H4 C2 0.930 1_555 1_555
C3 C2 1.391 1_555 1_555
C4 C3 1.480 1_555 1_555
C5 C4 1.381 1_555 1_555
H5 C5 0.931 1_555 1_555
C6 N2 1.333 1_555 1_555
H6 C6 0.930 1_555 1_555
C7 N2 1.312 1_555 1_555
H7 C7 0.929 1_555 1_555
C8 C4 1.387 1_555 1_555
H8 C8 0.929 1_555 1_555
C9 C3 1.379 1_555 1_555
H9 C9 0.930 1_555 1_555
C10 N1 1.327 1_555 1_555
H10 C10 0.931 1_555 1_555
N3 C11 1.329 1_555 1_555
N4 C16 1.324 1_555 1_555
C11 H11 0.931 1_555 1_555
C12 C11 1.367 1_555 1_555
H12 C12 0.930 1_555 1_555
C13 C12 1.386 1_555 1_555
C14 C13 1.460 1_555 1_555
C15 C14 1.388 1_555 1_555
H13 C15 0.932 1_555 1_555
C16 C15 1.372 1_555 1_555
H14 C16 0.931 1_555 1_555
C17 N4 1.312 1_555 1_555
H15 C17 0.929 1_555 1_555
C18 C14 1.401 1_555 1_555
H16 C18 0.931 1_555 1_555
C19 C13 1.408 1_555 1_555
H17 C19 0.930 1_555 1_555
C20 N3 1.308 1_555 1_555
H18 C20 0.931 1_555 1_555
N5 C21 1.325 1_555 1_555
C21 H19 0.931 1_555 1_555
C22 C21 1.347 1_555 1_555
H20 C22 0.931 1_555 1_555
C23 C22 1.401 1_555 1_555
C24 C23 1.418 1_555 1_555
H21 C24 0.929 1_555 1_555
C25 N5 1.328 1_555 1_555
H22 C25 0.931 1_555 1_555
O14 H23 0.851 1_555 1_555
O15 H25 0.849 1_555 1_555
H24 O14 0.850 1_555 1_555
H26 O15 0.851 1_555 1_555
H27 O15 0.850 1_555 1_555
Na1F O9B 2.841 1_555 1_555
Mo1B O13 2.326 1_555 1_555
Mo2B O2 2.317 1_555 1_555
Mo3B O11 1.707 1_555 1_555
Mo4B O8 1.991 1_555 1_555
O1B Mo1B 1.754 1_555 1_555
O2B Mo2 2.317 1_555 1_555
O3B Mo2B 1.688 1_555 1_555
O4B Mo2 1.889 1_555 1_555
O5B Mo3B 1.703 1_555 1_555
O6B Mo3B 1.925 1_555 1_555
O7B Mo4B 1.699 1_555 1_555
O8B Mo4 1.991 1_555 1_555
O9D Na1 2.841 1_555 1_555
O9B Mo1B 1.691 1_555 1_555
O10D Na1 2.554 1_555 1_555
O10B Na1F 2.554 1_555 1_555
O11D Na1 2.428 1_555 1_555
O11B Mo3 1.707 1_555 1_555
O12D Na1 2.670 1_555 1_555
O12B Mo4 1.706 1_555 1_555
O13B Mo1 2.326 1_555 1_555
C22E C23E 1.401 1_555 1_555
C23E C23 1.463 1_555 1_555
C24E C23E 1.418 1_555 1_555
Mo2 O10 1.703 1_555 1_555
Mo2 O13 2.339 1_555 1_555
Mo3 O13B 2.432 1_555 1_555
Mo4 O8 2.340 1_555 1_555
Mo4 O13B 2.340 1_555 1_555
O4 Mo2B 1.889 1_555 1_555
O12 Mo4B 1.706 1_555 1_555
O13 Mo3B 2.432 1_555 1_555
O13 Mo4B 2.340 1_555 1_555
C5 C6 1.351 1_555 1_555
C7 C8 1.354 1_555 1_555
C9 C10 1.376 1_555 1_555
C17 C18 1.348 1_555 1_555
C19 C20 1.361 1_555 1_555
C24 C25 1.331 1_555 1_555
Na1F O11B 2.428 1_555 1_555
Na1F O12B 2.670 1_555 1_555
Mo1B O2B 1.945 1_555 1_555
Mo1B O8B 1.960 1_555 1_555
Mo1B O13B 2.135 1_555 1_555
Mo2B O2B 2.005 1_555 1_555
Mo2B O10B 1.703 1_555 1_555
Mo2B O13B 2.339 1_555 1_555
Mo3B O1B 2.266 1_555 1_555
Mo3B O4B 1.928 1_555 1_555
Mo4B O6B 1.899 1_555 1_555
Mo4B O8B 2.340 1_555 1_555
#END

data_CSD_CIF_EGOHOY
_audit_creation_date 2009-04-10
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD EGOHOY
_database_code_depnum_ccdc_archive 'CCDC 675165'
_chemical_formula_sum 'C24 H23 N6 O41 P1 W12'
_chemical_formula_moiety
;
H3 O1 1+,2(C12 H10 N3 1+),O40 P1 W12 3-
;
_journal_coden_Cambridge 9
_journal_volume 47
_journal_year 2008
_journal_page_first 8086
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"Yi-Ming Xie"
"Qi-Sheng Zhang"
"Zhen-Guo Zhao"
"Xiao-Yuan Wu"
"Shan-Ci Chen"
"Can-Zhong Lu"
_chemical_name_systematic
;
Oxonium bis(2-(3-pyridyl)benzimidazolium) 
(μ₁₂-phosphato)-tetracosakis(μ₂-oxo)-dodecaoxo-dodeca-tungsten
;
_cell_volume   2755.298
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 3.964
_exptl_special_details
;
luminescent

;
_exptl_crystal_description 'Prism'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0497
_refine_ls_wR_factor_gt 0.0497
_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 13.053(2)
_cell_length_b 17.422(4)
_cell_length_c 13.2817(15)
_cell_angle_alpha 90
_cell_angle_beta 114.184(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
P 1.05
W 1.38
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
W1 W 0.486234(14) 0.693693(11) 0.553465(13)
W2 W 0.130318(13) 0.541340(11) 0.682832(12)
W3 W 0.191330(14) 0.653051(12) 0.501101(13)
W4 W 0.363205(14) 0.779562(10) 0.732784(14)
W5 W 0.473311(13) 0.379847(10) 0.761824(13)
W6 W 0.244214(13) 0.460568(11) 0.516404(12)
W7 W 0.304211(13) 0.668052(10) 0.913062(12)
W8 W 0.578780(14) 0.704265(10) 0.959304(13)
W9 W 0.700824(13) 0.616891(11) 0.780139(13)
W10 W 0.633662(13) 0.495925(10) 0.974737(12)
W11 W 0.538915(13) 0.500054(11) 0.567370(12)
W12 W 0.359249(13) 0.459887(10) 0.927716(12)
P1 P 0.41663(7) 0.57944(6) 0.73814(7)
O1 O 0.4926(3) 0.7546(2) 0.4624(3)
O2 O 0.5835(2) 0.4510(2) 0.4826(2)
O3 O 0.6021(3) 0.5984(2) 1.0023(2)
O4 O 0.45100(19) 0.51105(15) 0.81377(18)
O5 O 0.6819(2) 0.74541(17) 1.0662(2)
O6 O 0.6069(2) 0.40186(17) 0.8900(2)
O7 O 0.1887(3) 0.62264(17) 0.7862(2)
O8 O 0.3492(2) 0.56651(18) 0.95799(18)
O9 O 0.4991(2) 0.78624(18) 0.8623(2)
O10 O 0.2982(2) 0.56612(17) 0.64744(18)
O11 O 0.5010(2) 0.59169(18) 0.68486(18)
O12 O 0.1845(2) 0.55546(19) 0.43719(18)
O13 O 0.4136(2) 0.65047(16) 0.80701(19)
O14 O 0.3951(2) 0.37576(19) 0.8525(2)
O15 O 0.2431(2) 0.72870(19) 0.6149(2)
O16 O 0.3352(2) 0.4029(2) 0.6441(2)
O17 O 0.1890(2) 0.39121(19) 0.4184(2)
O18 O 0.6772(2) 0.54023(18) 0.6695(2)
O19 O 0.1369(2) 0.4647(2) 0.5771(2)
O20 O 0.3289(3) 0.8704(2) 0.6979(2)
O21 O 0.3818(2) 0.48252(18) 0.5012(2)
O22 O 0.6365(2) 0.68583(17) 0.6566(2)
O23 O 0.5151(2) 0.46672(17) 1.01761(19)
O24 O 0.4926(2) 0.28346(17) 0.7482(2)
O25 O 0.5435(2) 0.42717(17) 0.6782(2)
O26 O 0.7522(2) 0.47408(18) 1.0855(2)
O27 O 0.4536(2) 0.69979(18) 0.9995(2)
O28 O 0.2347(2) 0.69319(19) 0.9925(2)
O29 O 0.8367(2) 0.63318(17) 0.8247(2)
O30 O 0.6918(2) 0.53721(17) 0.8798(2)
O31 O 0.0036(2) 0.52728(17) 0.6790(2)
O32 O 0.3328(2) 0.66756(19) 0.49235(19)
O33 O 0.5188(2) 0.59589(17) 0.49758(19)
O34 O 0.1003(3) 0.7045(2) 0.3932(2)
O35 O 0.2260(2) 0.47786(18) 0.7975(2)
O36 O 0.6527(2) 0.68855(18) 0.8646(2)
O37 O 0.0953(2) 0.61321(17) 0.5670(2)
O38 O 0.3114(2) 0.4145(2) 1.0122(2)
O39 O 0.4518(2) 0.75574(17) 0.6524(2)
O40 O 0.2876(2) 0.75872(18) 0.8225(2)
N1 N -0.0127(4) 0.3021(3) 0.2173(4)
N2 N -0.1043(3) 0.5321(2) 0.2996(3)
H1 H -0.07850 0.53390 0.24950
N3 N -0.1487(3) 0.4856(3) 0.4366(3)
H2 H -0.15450 0.45410 0.48390
N4 N 0.3541(3) 0.4676(2) 1.2446(3)
N5 N 0.2759(3) 0.7433(2) 1.2264(3)
H3 H 0.34280 0.76160 1.24850
N6 N 0.1316(3) 0.6600(2) 1.1789(3)
H4 H 0.09080 0.61930 1.16530
C1 C -0.0354(5) 0.3386(3) 0.4237(6)
H5 H -0.04320 0.34760 0.48920
C2 C 0.0062(4) 0.2675(3) 0.4005(5)
H6 H 0.03090 0.22990 0.45480
C3 C 0.0111(5) 0.2526(4) 0.2961(5)
H7 H 0.03280 0.20380 0.28440
C4 C -0.0557(4) 0.3796(3) 0.2347(4)
H8 H -0.07710 0.41830 0.18180
C5 C -0.0607(3) 0.3882(3) 0.3469(3)
C6 C -0.1049(3) 0.4712(3) 0.3588(3)
C7 C -0.1539(3) 0.5946(3) 0.3335(4)
C8 C -0.1813(4) 0.5629(3) 0.4206(3)
C9 C -0.2303(3) 0.6017(4) 0.4689(4)
H9 H -0.24540 0.58190 0.52640
C10 C -0.2584(4) 0.6723(4) 0.4313(4)
H10 H -0.30060 0.70020 0.46050
C11 C -0.2292(5) 0.7123(4) 0.3460(5)
H11 H -0.24580 0.76380 0.32900
C12 C -0.1772(4) 0.6694(3) 0.2950(3)
H12 H -0.15890 0.68860 0.23910
C13 C 0.2889(4) 0.5300(3) 1.2434(3)
H13 H 0.22280 0.52320 1.25290
C14 C 0.4582(3) 0.4801(3) 1.2447(3)
H14 H 0.50610 0.43900 1.25170
C15 C 0.4911(5) 0.5530(3) 1.2345(3)
H15 H 0.56150 0.56200 1.23490
C16 C 0.4192(4) 0.6126(3) 1.2237(3)
H16 H 0.44090 0.66170 1.21280
C17 C 0.3229(4) 0.6043(3) 1.2278(3)
C18 C 0.2457(3) 0.6661(3) 1.2155(3)
C19 C 0.1840(3) 0.7820(3) 1.1969(3)
C20 C 0.0981(3) 0.7384(3) 1.1693(3)
C21 C -0.0177(4) 0.7656(3) 1.1289(3)
H17 H -0.07970 0.73320 1.10710
C22 C -0.0254(5) 0.8475(4) 1.1266(4)
H18 H -0.09610 0.87010 1.10020
C23 C 0.0601(4) 0.8903(3) 1.1589(3)
H19 H 0.04870 0.94260 1.16440
C24 C 0.1701(4) 0.8659(3) 1.1871(3)
H20 H 0.22920 0.89950 1.19860
O41 O 0.9980(3) 0.5396(2) 1.1520(3)
H21 H 0.99940 0.50850 1.10330
H22 H 1.01940 0.51670 1.21380
H23 H 0.93150 0.55620 1.13340
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 O1 1.636 1_555 1_555
W2 O7 1.901 1_555 1_555
W3 O10 2.407 1_555 1_555
W4 O9 1.902 1_555 1_555
W5 O4 2.439 1_555 1_555
W6 O10 2.429 1_555 1_555
W7 O7 1.912 1_555 1_555
W8 O3 1.918 1_555 1_555
W9 O11 2.428 1_555 1_555
W10 O3 1.901 1_555 1_555
W11 O2 1.695 1_555 1_555
W12 O4 2.450 1_555 1_555
P1 O4 1.504 1_555 1_555
O4 W10 2.480 1_555 1_555
O5 W8 1.666 1_555 1_555
O6 W5 1.911 1_555 1_555
O8 W7 1.882 1_555 1_555
O9 W8 1.919 1_555 1_555
O10 W2 2.460 1_555 1_555
O11 W1 2.442 1_555 1_555
O12 W3 1.886 1_555 1_555
O13 W4 2.435 1_555 1_555
O14 W5 1.872 1_555 1_555
O15 W3 1.908 1_555 1_555
O16 W5 1.883 1_555 1_555
O17 W6 1.704 1_555 1_555
O18 W9 1.915 1_555 1_555
O19 W2 1.965 1_555 1_555
O20 W4 1.658 1_555 1_555
O21 W6 1.926 1_555 1_555
O22 W1 1.882 1_555 1_555
O23 W10 1.924 1_555 1_555
O24 W5 1.719 1_555 1_555
O25 W5 1.894 1_555 1_555
O26 W10 1.685 1_555 1_555
O27 W7 1.895 1_555 1_555
O28 W7 1.707 1_555 1_555
O29 W9 1.648 1_555 1_555
O30 W9 1.955 1_555 1_555
O31 W2 1.652 1_555 1_555
O32 W1 1.883 1_555 1_555
O33 W1 1.973 1_555 1_555
O34 W3 1.695 1_555 1_555
O35 W2 1.883 1_555 1_555
O36 W8 1.893 1_555 1_555
O37 W2 1.889 1_555 1_555
O38 W12 1.688 1_555 1_555
O39 W1 1.892 1_555 1_555
O40 W4 1.868 1_555 1_555
N1 C3 1.292 1_555 1_555
N2 H1 0.861 1_555 1_555
N3 H2 0.861 1_555 1_555
N4 C13 1.377 1_555 1_555
N5 H3 0.860 1_555 1_555
N6 H4 0.860 1_555 1_555
C1 H5 0.930 1_555 1_555
C2 C1 1.436 1_555 1_555
H6 C2 0.929 1_555 1_555
C3 C2 1.438 1_555 1_555
H7 C3 0.929 1_555 1_555
C4 N1 1.516 1_555 1_555
H8 C4 0.930 1_555 1_555
C5 C1 1.273 1_555 1_555
C6 N2 1.323 1_555 1_555
C7 N2 1.431 1_555 1_555
C8 N3 1.402 1_555 1_555
C9 C8 1.270 1_555 1_555
H9 C9 0.930 1_555 1_555
C10 C9 1.322 1_555 1_555
H10 C10 0.930 1_555 1_555
C11 C10 1.506 1_555 1_555
H11 C11 0.929 1_555 1_555
C12 C7 1.387 1_555 1_555
H12 C12 0.930 1_555 1_555
C13 H13 0.929 1_555 1_555
C14 N4 1.376 1_555 1_555
H14 C14 0.930 1_555 1_555
C15 C14 1.365 1_555 1_555
H15 C15 0.930 1_555 1_555
C16 C15 1.367 1_555 1_555
H16 C16 0.931 1_555 1_555
C17 C13 1.411 1_555 1_555
C18 N5 1.392 1_555 1_555
C19 N5 1.289 1_555 1_555
C20 N6 1.424 1_555 1_555
C21 C20 1.460 1_555 1_555
H17 C21 0.930 1_555 1_555
C22 C21 1.430 1_555 1_555
H18 C22 0.930 1_555 1_555
C23 C22 1.262 1_555 1_555
H19 C23 0.931 1_555 1_555
C24 C19 1.472 1_555 1_555
H20 C24 0.930 1_555 1_555
O41 H21 0.850 1_555 1_555
H22 O41 0.850 1_555 1_555
H23 O41 0.850 1_555 1_555
W3 O32 1.914 1_555 1_555
W3 O37 1.928 1_555 1_555
W4 O15 1.919 1_555 1_555
W4 O39 1.913 1_555 1_555
W6 O12 1.943 1_555 1_555
W6 O16 1.909 1_555 1_555
W6 O19 1.882 1_555 1_555
W7 O13 2.401 1_555 1_555
W7 O40 1.943 1_555 1_555
W8 O13 2.459 1_555 1_555
W8 O27 1.917 1_555 1_555
W9 O22 1.926 1_555 1_555
W9 O36 1.947 1_555 1_555
W10 O6 1.937 1_555 1_555
W10 O30 1.862 1_555 1_555
W11 O11 2.421 1_555 1_555
W11 O18 1.893 1_555 1_555
W11 O21 1.896 1_555 1_555
W11 O25 1.926 1_555 1_555
W11 O33 1.875 1_555 1_555
W12 O8 1.916 1_555 1_555
W12 O14 1.936 1_555 1_555
W12 O23 1.894 1_555 1_555
W12 O35 1.910 1_555 1_555
P1 O10 1.539 1_555 1_555
P1 O11 1.548 1_555 1_555
P1 O13 1.549 1_555 1_555
N3 C6 1.393 1_555 1_555
N6 C18 1.368 1_555 1_555
C4 C5 1.525 1_555 1_555
C5 C6 1.589 1_555 1_555
C7 C8 1.453 1_555 1_555
C11 C12 1.362 1_555 1_555
C16 C17 1.288 1_555 1_555
C17 C18 1.438 1_555 1_555
C19 C20 1.277 1_555 1_555
C23 C24 1.394 1_555 1_555
#END

data_CSD_CIF_ETHDPH05
_audit_creation_date 2013-02-22
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ETHDPH05
_database_code_depnum_ccdc_archive 'CCDC 875361'
_chemical_formula_sum 'C2 H10 O8 P2'
_chemical_formula_moiety
;
C2 H7 O7 P2 1-,H3 O1 1+
;
_journal_coden_Cambridge 1135
_journal_volume 22
_journal_year 2012
_journal_page_first 242
_journal_name_full 'Mendeleev Commun. '
loop_
_publ_author_name
"I.V.Ananyev"
"P.Yu.Barzilovich"
"K.A.Lyssenko"
_chemical_name_systematic
;
Oxonium hydrogen (1-hydroxy-1-phosphonoethyl)phosphonate
;
_chemical_name_common
;
Etidronic acid monohydrate
;
_cell_volume    812.629
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.831
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 85
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0227
_refine_ls_wR_factor_gt 0.0227
_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 6.9547(10)
_cell_length_b 17.423(3)
_cell_length_c 7.1085(10)
_cell_angle_alpha 90
_cell_angle_beta 109.363(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
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 0.19659(4) 0.592513(16) 0.54052(4)
P2 P 0.37759(4) 0.636014(16) 0.21369(4)
O1 O 0.36004(13) 0.64250(5) 0.68851(13)
O2 O -0.00351(13) 0.60349(5) 0.59102(13)
O3 O 0.25563(13) 0.50954(5) 0.53586(12)
O4 O 0.31707(13) 0.67406(5) 0.01203(12)
O5 O 0.55107(13) 0.67764(5) 0.37025(12)
O6 O 0.42913(14) 0.55037(5) 0.19104(13)
O7 O 0.09069(13) 0.71489(5) 0.29997(13)
C1 C 0.15249(17) 0.63620(6) 0.29513(16)
C2 C -0.02381(18) 0.59391(7) 0.14119(18)
H1 H 0.341(4) 0.6452(15) 0.798(4)
H2 H -0.085(4) 0.5660(15) 0.555(4)
H3 H -0.151(3) 0.6003(10) 0.173(3)
H4 H 0.011(3) 0.5404(11) 0.133(3)
H5 H -0.044(3) 0.6158(10) 0.006(3)
H6 H 0.527(5) 0.5335(15) 0.279(4)
H7 H 0.173(4) 0.7424(13) 0.382(3)
O8 O 0.73490(14) 0.77547(5) 0.24802(13)
H8 H 0.643(5) 0.7334(19) 0.286(5)
H9 H 0.845(4) 0.7566(12) 0.250(3)
H10 H 0.665(3) 0.7940(13) 0.137(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 O1 1.538 1_555 1_555
P2 O4 1.507 1_555 1_555
O1 H1 0.833 1_555 1_555
O2 P1 1.560 1_555 1_555
O3 P1 1.506 1_555 1_555
O5 P2 1.526 1_555 1_555
O6 P2 1.555 1_555 1_555
O7 C1 1.441 1_555 1_555
C1 P1 1.833 1_555 1_555
C2 C1 1.534 1_555 1_555
H2 O2 0.847 1_555 1_555
H3 C2 0.989 1_555 1_555
H4 C2 0.970 1_555 1_555
H5 C2 1.000 1_555 1_555
H6 O6 0.811 1_555 1_555
H7 O7 0.822 1_555 1_555
O8 H8 1.064 1_555 1_555
H9 O8 0.829 1_555 1_555
H10 O8 0.842 1_555 1_555
P2 C1 1.840 1_555 1_555
#END

data_CSD_CIF_FOHJAP
_audit_creation_date 2014-06-06
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD FOHJAP
_database_code_depnum_ccdc_archive 'CCDC 956621'
_chemical_formula_sum 'C20 H37 Cl1 N4 Ni2 O16'
_chemical_formula_moiety
;
(H3 O1 1+)n,2n(C10 H12 N2 Ni1 O5),n(Cl1 1-),5n(H2 O1)
;
_journal_coden_Cambridge 155
_journal_volume 418
_journal_year 2014
_journal_page_first 59
_journal_name_full 'Inorg.Chim.Acta '
loop_
_publ_author_name
"Qing-Qing Zhang"
"Zhi-Hui Zhang"
"Bao-Hua Qu"
"Qun Chen"
"Ming-Yang He"
_chemical_name_systematic
;
catena-[Oxonium (μ₂-N-((pyridin-2-yl)methyl)aspartato)-aqua-nickel 
chloride pentahydrate]
;
_cell_volume   1562.102
_exptl_crystal_colour 'green'
_exptl_crystal_density_diffrn 1.578
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0329
_refine_ls_wR_factor_gt 0.0329
_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 11.1063(11)
_cell_length_b 9.8185(10)
_cell_length_c 14.4725(14)
_cell_angle_alpha 90
_cell_angle_beta 98.187(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
Ni 1.24
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ni1 Ni 0.94147(5) 0.42723(6) 1.03695(4)
C1 C 0.8388(5) 0.4962(6) 0.8497(4)
C2 C 0.7558(6) 0.5254(7) 0.7710(4)
H1 H 0.78250 0.55010 0.71530
C3 C 0.6317(7) 0.5173(8) 0.7771(5)
H2 H 0.57460 0.53500 0.72500
C4 C 0.5946(6) 0.4828(9) 0.8607(5)
H3 H 0.51240 0.48080 0.86700
C5 C 0.6821(5) 0.4515(7) 0.9347(4)
H4 H 0.65730 0.42380 0.99050
C6 C 0.9725(5) 0.5033(6) 0.8456(3)
H5 H 0.99280 0.43780 0.80010
H6 H 0.99210 0.59330 0.82440
C7 C 1.1316(4) 0.3578(5) 0.9356(3)
H7 H 1.16340 0.35510 0.87580
C8 C 1.0598(4) 0.2274(5) 0.9466(3)
C9 C 1.2389(4) 0.3715(6) 1.0156(3)
H8 H 1.29200 0.29350 1.01320
H9 H 1.28510 0.45200 1.00390
C10 C 1.2070(4) 0.3815(5) 1.1133(3)
N1 N 0.8024(4) 0.4592(5) 0.9301(3)
N2 N 1.0476(4) 0.4759(5) 0.9360(3)
H10 H 1.08440 0.55630 0.95050
O1 O 0.9654(3) 0.2355(4) 0.9850(2)
O2 O 1.1004(3) 0.1196(3) 0.9168(2)
O3 O 1.1008(3) 0.3997(4) 1.1302(2)
O4 O 1.2968(3) 0.3716(5) 1.1777(2)
O5 O 0.8477(3) 0.3555(4) 1.1380(2)
H11 H 0.88970 0.35370 1.18940
H12 H 0.79480 0.29940 1.12010
Ni2 Ni 0.42114(5) 0.74375(6) 0.52387(4)
C11 C 0.3117(5) 0.6900(6) 0.3355(3)
C12 C 0.2271(6) 0.6730(6) 0.2583(4)
H13 H 0.25040 0.67080 0.19910
C13 C 0.1048(6) 0.6589(7) 0.2698(4)
H14 H 0.04590 0.64570 0.21810
C14 C 0.0724(6) 0.6645(8) 0.3572(5)
H15 H -0.00860 0.65720 0.36630
C15 C 0.1666(5) 0.6818(7) 0.4342(4)
H16 H 0.14630 0.68630 0.49420
C16 C 0.4472(5) 0.6942(6) 0.3289(3)
H17 H 0.47590 0.60240 0.32040
H18 H 0.46020 0.74720 0.27460
C17 C 0.6297(4) 0.6780(5) 0.4447(3)
H19 H 0.66940 0.65510 0.39040
C18 C 0.5892(4) 0.5441(5) 0.4883(3)
C19 C 0.7187(4) 0.7601(6) 0.5138(3)
H20 H 0.79210 0.70630 0.52910
H21 H 0.74080 0.84130 0.48190
C20 C 0.6777(4) 0.8036(5) 0.6037(3)
N3 N 0.2815(3) 0.6916(5) 0.4224(3)
N4 N 0.5183(3) 0.7543(5) 0.4129(3)
H22 H 0.53650 0.84360 0.41350
O6 O 0.4965(3) 0.5507(4) 0.5300(2)
O7 O 0.6491(3) 0.4387(4) 0.4779(2)
O8 O 0.5697(3) 0.8069(4) 0.6157(2)
O9 O 0.7633(3) 0.8422(4) 0.6668(2)
O10 O 0.3308(3) 0.7108(4) 0.6372(2)
H23 H 0.33120 0.62850 0.64700
H24 H 0.35200 0.76520 0.67930
O11 O 0.0261(4) 0.5371(6) 0.6200(3)
H25 H 0.02660 0.61520 0.64010
H26 H 0.09660 0.51830 0.64110
H27 H -0.04800 0.54620 0.60980
O12 O 0.0249(3) 0.8115(5) 0.6869(3)
H28 H -0.04450 0.81710 0.69990
H29 H 0.05750 0.87000 0.65810
O13 O 0.3115(4) 0.6434(5) 0.8819(3)
H30 H 0.31600 0.56380 0.86560
H31 H 0.36150 0.70020 0.87050
O14 O 0.3211(4) 0.1096(6) 0.8201(4)
H32 H 0.26690 0.09560 0.85200
H33 H 0.33250 0.18570 0.79950
O15 O 0.1093(4) 0.9644(5) 0.5531(3)
H34 H 0.07610 1.02880 0.52370
H35 H 0.18220 0.94970 0.55470
O16 O 0.4356(4) 0.8540(5) 0.8017(3)
H36 H 0.41290 0.92770 0.81970
H37 H 0.50630 0.82880 0.81490
Cl1 Cl 0.28613(13) 0.41906(17) 0.72144(9)
Ni1A Ni 1.05853(5) -0.07277(6) 0.96305(4)
O2A O 0.8996(3) 0.6196(3) 1.0832(2)
Ni2A Ni 0.57886(5) 0.24375(6) 0.47613(4)
O7A O 0.3509(3) 0.9387(4) 0.5221(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
Ni1 N1 2.048 1_555 1_555
C1 C2 1.389 1_555 1_555
C2 H1 0.930 1_555 1_555
C3 C2 1.396 1_555 1_555
H2 C3 0.930 1_555 1_555
C4 C3 1.375 1_555 1_555
H3 C4 0.931 1_555 1_555
C5 C4 1.375 1_555 1_555
H4 C5 0.930 1_555 1_555
C6 C1 1.496 1_555 1_555
H5 C6 0.970 1_555 1_555
H6 C6 0.970 1_555 1_555
C7 H7 0.981 1_555 1_555
C8 C7 1.529 1_555 1_555
C9 C7 1.545 1_555 1_555
H8 C9 0.970 1_555 1_555
H9 C9 0.970 1_555 1_555
C10 C9 1.509 1_555 1_555
N1 C1 1.335 1_555 1_555
N2 Ni1 2.060 1_555 1_555
H10 N2 0.900 1_555 1_555
O1 Ni1 2.058 1_555 1_555
O2 C8 1.251 1_555 1_555
O3 Ni1 2.085 1_555 1_555
O4 C10 1.268 1_555 1_555
O5 Ni1 2.038 1_555 1_555
H11 O5 0.820 1_555 1_555
H12 O5 0.820 1_555 1_555
Ni2 N3 2.043 1_555 1_555
C11 C12 1.364 1_555 1_555
C12 H13 0.930 1_555 1_555
C13 C12 1.399 1_555 1_555
H14 C13 0.930 1_555 1_555
C14 C13 1.365 1_555 1_555
H15 C14 0.930 1_555 1_555
C15 C14 1.426 1_555 1_555
H16 C15 0.929 1_555 1_555
C16 C11 1.522 1_555 1_555
H17 C16 0.970 1_555 1_555
H18 C16 0.970 1_555 1_555
C17 H19 0.980 1_555 1_555
C18 C17 1.552 1_555 1_555
C19 C17 1.531 1_555 1_555
H20 C19 0.970 1_555 1_555
H21 C19 0.970 1_555 1_555
C20 C19 1.500 1_555 1_555
N3 C11 1.347 1_555 1_555
N4 Ni2 2.061 1_555 1_555
H22 N4 0.900 1_555 1_555
O6 Ni2 2.069 1_555 1_555
O7 C18 1.251 1_555 1_555
O8 Ni2 2.061 1_555 1_555
O9 C20 1.278 1_555 1_555
O10 Ni2 2.066 1_555 1_555
H23 O10 0.820 1_555 1_555
H24 O10 0.819 1_555 1_555
O11 H25 0.820 1_555 1_555
H26 O11 0.820 1_555 1_555
H27 O11 0.820 1_555 1_555
O12 H28 0.821 1_555 1_555
H29 O12 0.823 1_555 1_555
O13 H30 0.820 1_555 1_555
H31 O13 0.820 1_555 1_555
O14 H32 0.821 1_555 1_555
H33 O14 0.821 1_555 1_555
O15 H34 0.820 1_555 1_555
H35 O15 0.819 1_555 1_555
O16 H36 0.821 1_555 1_555
H37 O16 0.819 1_555 1_555
Ni1A O2 2.079 1_555 1_555
O2A Ni1 2.079 1_555 1_555
Ni2A O7 2.066 1_555 1_555
O7A Ni2 2.066 1_555 1_555
C5 N1 1.349 1_555 1_555
C6 N2 1.473 1_555 1_555
C7 N2 1.489 1_555 1_555
C8 O1 1.257 1_555 1_555
C10 O3 1.251 1_555 1_555
C15 N3 1.315 1_555 1_555
C16 N4 1.475 1_555 1_555
C17 N4 1.463 1_555 1_555
C18 O6 1.267 1_555 1_555
C20 O8 1.237 1_555 1_555
#END

data_CSD_CIF_GEPGUE
_audit_creation_date 2006-11-07
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD GEPGUE
_database_code_depnum_ccdc_archive 'CCDC 624001'
_chemical_formula_sum 'C22 H64 Co3 Mo8 N4 O58'
_chemical_formula_moiety
;
H12 Co1 O6 2+,4(H3 O1 1+),2(C11 H14 Co1 N2 O8 1-),Mo8 O26 4-,6(H2 O1)
;
_journal_coeditor_code "IUCr BR2015"
_journal_coden_Cambridge 1370
_journal_volume 62
_journal_year 2006
_journal_page_first m2770
_journal_name_full 'Acta Crystallogr.,Sect.E:Struct.Rep.Online '
loop_
_publ_author_name
"De-Wu Sun"
"Qi Zhang"
"Hong-Ju Zhai"
_chemical_name_systematic
;
hexa-aqua-cobalt(ii) tetraoxonium 
bis((propane-1,3-diyldiamine-N,N,N',N'-tetra-acetato)-cobalt(iii)) 
bis(μ₅-oxo)-tetrakis(μ₃-oxo)-hexakis(μ₂-oxo)-tetradecaoxo-octa-molybd
ate hexahydrate
;
_chemical_name_common
;
hexa-aqua-cobalt(ii) tetraoxonium 
bis((propane-1,3-diyldiamine-N,N,N',N'-tetra-acetato)-cobalt(iii)) 
octamolybdate hexahydrate
;
_cell_volume   1546.769
_exptl_crystal_colour 'violet'
_exptl_crystal_density_diffrn 2.423
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 296
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0293
_refine_ls_wR_factor_gt 0.0293
_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 8.3925(4)
_cell_length_b 10.7997(6)
_cell_length_c 17.4788(10)
_cell_angle_alpha 89.8891(8)
_cell_angle_beta 85.1910(7)
_cell_angle_gamma 78.4996(8)
_cell_formula_units_Z 1
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Co 1.33
Mo 1.39
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 0.04594(6) 0.33634(5) 0.16373(3)
Co2 Co 0.50000 0.50000 0.00000
Mo1 Mo 0.69729(4) 0.02773(3) 0.515690(19)
Mo2 Mo 0.19066(4) 0.28854(3) 0.53252(2)
Mo3 Mo 0.40833(4) 0.10508(3) 0.65123(2)
Mo4 Mo 0.48455(4) 0.20774(3) 0.39794(2)
O1 O 0.5004(4) 0.2191(3) 0.30136(18)
O2 O 0.2606(3) 0.2802(3) 0.42526(16)
O3 O -0.0082(4) 0.3608(3) 0.53525(18)
O4 O 0.2908(4) 0.4047(3) 0.55714(18)
O5 O 0.1997(3) 0.1983(3) 0.62803(16)
O6 O 0.5041(4) 0.2241(3) 0.67155(19)
O7 O 0.3571(4) 0.0453(3) 0.73736(17)
O8 O 0.4443(3) 0.1264(2) 0.51961(15)
O9 O 0.6072(3) -0.0219(2) 0.61540(16)
O10 O 0.5722(4) 0.3247(3) 0.43050(18)
O11 O 0.6744(3) 0.0630(2) 0.40840(15)
O12 O 0.7756(3) 0.1511(3) 0.54436(18)
O13 O 0.8613(3) -0.1008(2) 0.50450(17)
O14 O -0.1471(4) 0.3062(3) 0.12559(17)
O15 O 0.1707(4) 0.2390(3) 0.07959(17)
O16 O 0.2406(3) 0.3685(3) 0.19773(17)
O17 O 0.0272(4) 0.4914(3) 0.10866(17)
O18 O 0.3348(4) 0.4953(3) 0.2733(2)
O19 O -0.2856(4) 0.1551(3) 0.1072(2)
O20 O -0.1086(4) 0.6900(3) 0.1128(2)
O21 O 0.3397(4) 0.0547(3) 0.05458(19)
O22 O 0.3634(4) 0.5801(3) 0.4212(2)
H1 H 0.29960 0.63480 0.39720
H2 H 0.43340 0.61500 0.44050
H3 H 0.30850 0.54930 0.45680
O23 O 0.6229(5) 0.8908(4) 0.1033(2)
H4 H 0.70280 0.82370 0.10850
H5 H 0.62690 0.95100 0.13890
H6 H 0.62900 0.90820 0.05200
O24 O 0.0824(7) 0.8690(5) 0.0637(3)
H7 H 0.14080 0.85380 0.02170
H8 H 0.02490 0.81450 0.05840
O25 O 0.3327(7) 0.7692(4) 0.1605(3)
H9 H 0.33570 0.83250 0.13150
H10 H 0.36460 0.78290 0.20410
O26 O 0.4867(4) 0.5321(3) 0.11809(18)
H11 H 0.43940 0.60720 0.12970
H12 H 0.44580 0.50000 0.15900
O27 O 0.4798(4) 0.3098(3) 0.0211(2)
H13 H 0.38580 0.30850 0.04250
H14 H 0.55070 0.26610 0.05120
O28 O 0.7476(4) 0.4464(3) -0.0004(2)
H15 H 0.82930 0.46260 -0.03320
H16 H 0.77910 0.40590 0.03760
O29 O 0.8890(5) 0.1640(4) 0.7026(2)
H17 H 0.97980 0.16700 0.67690
H18 H 0.89820 0.17160 0.75050
N1 N 0.0620(4) 0.1746(3) 0.21526(19)
N2 N -0.0713(4) 0.4418(3) 0.2491(2)
C1 C -0.1781(6) 0.1957(4) 0.1376(3)
C2 C -0.0766(5) 0.1157(4) 0.1939(3)
H19 H -0.14550 0.10520 0.23980
H20 H -0.03300 0.03260 0.17130
C3 C -0.0864(5) 0.2632(4) 0.3420(3)
H21 H -0.05610 0.29330 0.38980
H22 H -0.16150 0.20730 0.35500
C4 C 0.0652(5) 0.1857(4) 0.3003(2)
H23 H 0.15750 0.22260 0.31070
H24 H 0.08320 0.10130 0.32130
C5 C -0.1789(5) 0.3768(4) 0.3011(3)
H25 H -0.25780 0.34900 0.27110
H26 H -0.23880 0.43730 0.33940
C6 C 0.0523(5) 0.4886(4) 0.2923(3)
H27 H 0.05070 0.45470 0.34370
H28 H 0.02350 0.58000 0.29680
C7 C 0.2229(5) 0.4501(4) 0.2525(3)
C8 C 0.2218(5) 0.0995(4) 0.1828(2)
H29 H 0.22300 0.01000 0.18870
H30 H 0.30930 0.12030 0.21000
C9 C 0.2466(5) 0.1293(4) 0.0990(3)
C10 C -0.1740(5) 0.5487(4) 0.2111(3)
H31 H -0.20330 0.62100 0.24600
H32 H -0.27360 0.52460 0.19790
C11 C -0.0808(5) 0.5835(4) 0.1398(3)
Mo1A Mo 0.30271(4) -0.02773(3) 0.484310(19)
Mo2A Mo 0.80934(4) -0.28854(3) 0.46748(2)
Mo3A Mo 0.59167(4) -0.10508(3) 0.34877(2)
Mo4A Mo 0.51545(4) -0.20774(3) 0.60206(2)
O1A O 0.4996(4) -0.2191(3) 0.69864(18)
O2A O 0.7394(3) -0.2802(3) 0.57474(16)
O3A O 1.0082(4) -0.3608(3) 0.46475(18)
O4A O 0.7092(4) -0.4047(3) 0.44286(18)
O5A O 0.8003(3) -0.1983(3) 0.37197(16)
O6A O 0.4959(4) -0.2241(3) 0.32845(19)
O7A O 0.6429(4) -0.0453(3) 0.26264(17)
O8A O 0.5557(3) -0.1264(2) 0.48039(15)
O9A O 0.3928(3) 0.0219(2) 0.38460(16)
O10A O 0.4278(4) -0.3247(3) 0.56950(18)
O11A O 0.3256(3) -0.0630(2) 0.59160(15)
O12A O 0.2244(3) -0.1511(3) 0.45564(18)
O13A O 0.1387(3) 0.1008(2) 0.49550(17)
O26A O 0.5133(4) 0.4679(3) -0.11809(18)
H11A H 0.56060 0.39280 -0.12970
H12A H 0.55420 0.50000 -0.15900
O27A O 0.5202(4) 0.6902(3) -0.0211(2)
H13A H 0.61420 0.69150 -0.04250
H14A H 0.44930 0.73390 -0.05120
O28A O 0.2524(4) 0.5536(3) 0.0004(2)
H15A H 0.17070 0.53740 0.03320
H16A H 0.22090 0.59410 -0.03760
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 O14 1.889 1_555 1_555
Co2 O26 2.084 1_555 1_555
Mo1 O8 2.173 1_555 1_555
Mo2 O2 1.914 1_555 1_555
Mo3 O5 1.913 1_555 1_555
Mo4 O1 1.688 1_555 1_555
O2 Mo4 1.907 1_555 1_555
O3 Mo2 1.692 1_555 1_555
O4 Mo2 1.717 1_555 1_555
O5 Mo2 1.931 1_555 1_555
O6 Mo3 1.699 1_555 1_555
O7 Mo3 1.693 1_555 1_555
O8 Mo2 2.466 1_555 1_555
O9 Mo1 1.958 1_555 1_555
O10 Mo4 1.704 1_555 1_555
O11 Mo1 1.931 1_555 1_555
O12 Mo1 1.693 1_555 1_555
O13 Mo1 1.747 1_555 1_555
O14 C1 1.284 1_555 1_555
O15 Co1 1.917 1_555 1_555
O16 Co1 1.880 1_555 1_555
O17 Co1 1.916 1_555 1_555
O18 C7 1.222 1_555 1_555
O19 C1 1.236 1_555 1_555
O20 C11 1.229 1_555 1_555
O21 C9 1.230 1_555 1_555
O22 H1 0.850 1_555 1_555
H2 O22 0.850 1_555 1_555
H3 O22 0.850 1_555 1_555
O23 H4 0.894 1_555 1_555
H5 O23 0.908 1_555 1_555
H6 O23 0.915 1_555 1_555
O24 H7 0.845 1_555 1_555
H8 O24 0.842 1_555 1_555
O25 H9 0.853 1_555 1_555
H10 O25 0.851 1_555 1_555
O26 H11 0.846 1_555 1_555
H12 O26 0.869 1_555 1_555
O27 Co2 2.124 1_555 1_555
H13 O27 0.847 1_555 1_555
H14 O27 0.891 1_555 1_555
O28 Co2 2.042 1_555 1_555
H15 O28 0.901 1_555 1_555
H16 O28 0.827 1_555 1_555
O29 H17 0.858 1_555 1_555
H18 O29 0.853 1_555 1_555
N1 Co1 1.950 1_555 1_555
N2 Co1 1.951 1_555 1_555
C1 C2 1.511 1_555 1_555
C2 N1 1.505 1_555 1_555
H19 C2 0.969 1_555 1_555
H20 C2 0.970 1_555 1_555
C3 H21 0.969 1_555 1_555
H22 C3 0.970 1_555 1_555
C4 N1 1.494 1_555 1_555
H23 C4 0.969 1_555 1_555
H24 C4 0.970 1_555 1_555
C5 N2 1.499 1_555 1_555
H25 C5 0.970 1_555 1_555
H26 C5 0.971 1_555 1_555
C6 N2 1.498 1_555 1_555
H27 C6 0.970 1_555 1_555
H28 C6 0.970 1_555 1_555
C7 O16 1.282 1_555 1_555
C8 N1 1.490 1_555 1_555
H29 C8 0.970 1_555 1_555
H30 C8 0.970 1_555 1_555
C9 O15 1.288 1_555 1_555
C10 N2 1.488 1_555 1_555
H31 C10 0.971 1_555 1_555
H32 C10 0.969 1_555 1_555
C11 O17 1.291 1_555 1_555
Mo1A O8 2.341 1_555 1_555
Mo2A O13 2.264 1_555 1_555
Mo3A O11 2.344 1_555 1_555
Mo4A O9 2.307 1_555 1_555
O1A Mo4A 1.688 1_555 1_555
O2A Mo2A 1.914 1_555 1_555
O3A Mo2A 1.692 1_555 1_555
O4A Mo2A 1.717 1_555 1_555
O5A Mo2A 1.931 1_555 1_555
O6A Mo3A 1.699 1_555 1_555
O7A Mo3A 1.693 1_555 1_555
O8A Mo1 2.341 1_555 1_555
O9A Mo4 2.307 1_555 1_555
O10A Mo4A 1.704 1_555 1_555
O11A Mo3 2.344 1_555 1_555
O12A Mo1A 1.693 1_555 1_555
O13A Mo2 2.264 1_555 1_555
O26A Co2 2.084 1_555 1_555
H11A O26A 0.846 1_555 1_555
H12A O26A 0.869 1_555 1_555
O27A Co2 2.124 1_555 1_555
H13A O27A 0.847 1_555 1_555
H14A O27A 0.891 1_555 1_555
O28A Co2 2.042 1_555 1_555
H15A O28A 0.901 1_555 1_555
H16A O28A 0.827 1_555 1_555
Mo3 O8 2.312 1_555 1_555
Mo3 O9 1.993 1_555 1_555
Mo4 O8 2.324 1_555 1_555
Mo4 O11 2.017 1_555 1_555
C3 C4 1.508 1_555 1_555
C3 C5 1.526 1_555 1_555
C6 C7 1.518 1_555 1_555
C8 C9 1.505 1_555 1_555
C10 C11 1.503 1_555 1_555
Mo1A O8A 2.173 1_555 1_555
Mo1A O9A 1.958 1_555 1_555
Mo1A O11A 1.931 1_555 1_555
Mo1A O13A 1.747 1_555 1_555
Mo2A O8A 2.466 1_555 1_555
Mo3A O5A 1.913 1_555 1_555
Mo3A O8A 2.312 1_555 1_555
Mo3A O9A 1.993 1_555 1_555
Mo4A O2A 1.907 1_555 1_555
Mo4A O8A 2.324 1_555 1_555
Mo4A O11A 2.017 1_555 1_555
#END

data_CSD_CIF_GETLUN
_audit_creation_date 2007-02-15
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD GETLUN
_chemical_formula_sum 'C20 H33 Cl1 O14'
_chemical_formula_moiety
;
H3 O1 1+,C20 H24 O6,Cl1 O4 1-,3(H2 O1)
;
_journal_coden_Cambridge 233
_journal_volume 51
_journal_year 2006
_journal_page_first 621
_journal_name_full 'Zh.Neorg.Khim.(Russ.)(Russ.J.Inorg.Chem.) '
loop_
_publ_author_name
"A.N.Chekhlov"
_chemical_name_systematic
;
Oxonium dibenzo-18-crown-6 perchlorate trihydrate
;
_cell_volume   2524.470
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.402
_diffrn_ambient_temperature 295
#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 '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 17.760(5)
_cell_length_b 13.311(4)
_cell_length_c 12.922(3)
_cell_angle_alpha 90
_cell_angle_beta 124.27(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
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 0.2755(1) 0.47707(8) 0.6574(1)
O1 O 0.3202(4) 0.3843(3) 0.6765(6)
O2 O 0.1927(4) 0.4706(5) 0.5348(5)
O3 O 0.3302(4) 0.5557(3) 0.6609(6)
O4 O 0.2532(5) 0.4944(4) 0.7445(6)
O5 O 0.3213(2) 0.2167(2) 0.4651(2)
C1 C 0.2523(2) 0.2877(3) 0.3862(3)
C2 C 0.1664(2) 0.2574(3) 0.3732(4)
O6 O 0.1345(2) 0.1670(2) 0.3034(3)
C3 C 0.0477(2) 0.1365(3) 0.2722(4)
C4 C 0.0174(2) 0.0480(3) 0.1860(4)
O7 O 0.0763(2) -0.0343(2) 0.2543(2)
C5 C 0.0682(2) -0.1176(2) 0.1866(3)
C6 C 0.1324(2) -0.1924(2) 0.2520(3)
O8 O 0.1947(2) -0.1738(2) 0.3766(2)
C7 C 0.2654(2) -0.2464(3) 0.4446(3)
C8 C 0.3304(2) -0.2071(3) 0.5745(3)
O9 O 0.3734(2) -0.1198(2) 0.5676(2)
C9 C 0.4412(2) -0.0793(3) 0.6859(3)
C10 C 0.4952(2) -0.0025(2) 0.6697(4)
O10 O 0.4376(2) 0.0803(2) 0.6023(2)
C11 C 0.4647(2) 0.1465(2) 0.5483(3)
C12 C 0.4015(2) 0.2204(2) 0.4743(3)
C13 C 0.1304(3) -0.2785(3) 0.1894(4)
C14 C 0.0645(3) -0.2887(3) 0.0622(4)
C15 C -0.0007(3) -0.2164(3) -0.0009(3)
C16 C 0.0008(3) -0.1301(3) 0.0599(3)
C17 C 0.4229(3) 0.2918(2) 0.4160(3)
C18 C 0.5064(3) 0.2882(3) 0.4308(4)
C19 C 0.5682(3) 0.2152(3) 0.5030(4)
C20 C 0.5482(2) 0.1437(3) 0.5622(3)
O11 O 0.3510(2) -0.0472(2) 0.3605(3)
O12 O 0.2364(2) 0.0798(3) 0.2359(3)
O13 O 0.1853(4) -0.0041(3) 0.5253(3)
O14 O 0.3260(4) 0.1719(3) 0.6886(4)
H1 H 0.330(2) -0.068(2) 0.407(2)
H2 H 0.333(2) -0.092(2) 0.298(2)
H3 H 0.321(2) 0.016(2) 0.321(2)
H4 H 0.200(2) 0.117(2) 0.248(2)
H5 H 0.203(2) 0.032(2) 0.178(2)
H6 H 0.125(2) -0.024(2) 0.464(2)
H7 H 0.226(2) -0.039(2) 0.513(2)
H8 H 0.324(2) 0.239(2) 0.708(2)
H9 H 0.378(2) 0.161(2) 0.689(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 O1 1.413 1_555 1_555
O2 Cl1 1.434 1_555 1_555
O3 Cl1 1.411 1_555 1_555
O4 Cl1 1.407 1_555 1_555
O5 C1 1.424 1_555 1_555
C1 C2 1.493 1_555 1_555
C2 O6 1.417 1_555 1_555
O6 C3 1.416 1_555 1_555
C3 C4 1.498 1_555 1_555
C4 O7 1.426 1_555 1_555
O7 C5 1.369 1_555 1_555
C5 C6 1.386 1_555 1_555
C6 O8 1.368 1_555 1_555
O8 C7 1.428 1_555 1_555
C7 C8 1.497 1_555 1_555
C8 O9 1.421 1_555 1_555
O9 C9 1.416 1_555 1_555
C9 C10 1.495 1_555 1_555
C10 O10 1.420 1_555 1_555
O10 C11 1.369 1_555 1_555
C11 C12 1.390 1_555 1_555
C12 O5 1.362 1_555 1_555
C13 C6 1.392 1_555 1_555
C14 C13 1.387 1_555 1_555
C15 C14 1.367 1_555 1_555
C16 C5 1.391 1_555 1_555
C17 C12 1.392 1_555 1_555
C18 C17 1.385 1_555 1_555
C19 C18 1.366 1_555 1_555
C20 C11 1.390 1_555 1_555
O11 H1 0.911 1_555 1_555
O12 H4 0.895 1_555 1_555
O13 H6 0.943 1_555 1_555
O14 H8 0.934 1_555 1_555
H2 O11 0.905 1_555 1_555
H3 O11 0.973 1_555 1_555
H5 O12 0.904 1_555 1_555
H7 O13 0.945 1_555 1_555
H9 O14 0.932 1_555 1_555
C15 C16 1.383 1_555 1_555
C19 C20 1.387 1_555 1_555
#END

data_CSD_CIF_GIBBAW
_audit_creation_date 2013-05-23
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD GIBBAW
_database_code_depnum_ccdc_archive 'CCDC 880613'
_chemical_formula_sum 'C10 H11 N3 O8 Zn1'
_chemical_formula_moiety
;
(C10 H8 N3 O7 Zn1 1-)n,n(H3 O1 1+)
;
_journal_coden_Cambridge 603
_journal_volume 31
_journal_year 2012
_journal_page_first 1417
_journal_name_full 'Jiegou Huaxue(Chin.J.Struct.Chem.) '
loop_
_publ_author_name
"Li-Zhuang Chen"
"Fang-Ming Wang"
"Xing-Xing Cao"
_chemical_name_systematic
;
catena-(Oxonium 
(μ₂-4-carboxy-2-(1-hydroxy-1λ⁵-pyridin-4-yl)-1H-imidazole-5-carboxylate)
-diaqua-zinc)
;
_cell_volume   1305.648
_exptl_crystal_density_diffrn 1.865
_diffrn_ambient_temperature 291
#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 9.488(2)
_cell_length_b 13.247(3)
_cell_length_c 12.959(4)
_cell_angle_alpha 90
_cell_angle_beta 126.716(19)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
Zn 1.22
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Zn1 Zn 0.20409(5) 0.73704(3) 0.31694(4)
O1 O 0.2396(4) 0.57901(19) 0.2935(2)
O2 O 0.2141(4) 0.47365(19) 0.1501(3)
O3 O 0.1778(4) 0.48363(18) -0.0539(3)
O4 O 0.1433(3) 0.60389(19) -0.1872(2)
O5 O 0.3270(5) 1.2196(2) 0.1304(4)
O6 O -0.0663(4) 0.7000(2) 0.1965(3)
H1 H -0.07340 0.63880 0.21270
H2 H -0.09790 0.70140 0.11980
O7 O 0.4758(4) 0.7647(2) 0.4457(3)
H3 H 0.51930 0.73110 0.51450
H4 H 0.52500 0.74750 0.41110
N1 N 0.2198(4) 0.7451(2) 0.1598(3)
N2 N 0.1958(4) 0.7540(2) -0.0226(3)
N3 N 0.2946(4) 1.1214(2) 0.1188(3)
C1 C 0.2187(5) 0.5634(3) 0.1910(3)
C2 C 0.2052(4) 0.6499(2) 0.1149(3)
C3 C 0.1895(4) 0.6554(3) 0.0025(3)
C4 C 0.1683(4) 0.5768(3) -0.0861(3)
C5 C 0.2160(4) 0.8050(3) 0.0749(3)
C6 C 0.2391(4) 0.9152(2) 0.0894(3)
C7 C 0.1639(5) 0.9786(3) -0.0166(3)
H5 H 0.09380 0.95160 -0.09920
C8 C 0.1926(5) 1.0816(3) 0.0002(4)
H6 H 0.14080 1.12360 -0.07130
C9 C 0.3649(5) 1.0624(3) 0.2229(4)
H7 H 0.43160 1.09150 0.30440
C10 C 0.3396(5) 0.9587(3) 0.2109(4)
H8 H 0.38980 0.91860 0.28390
O8 O 0.6839(4) 0.6975(2) 0.6942(3)
H9 H 0.78900 0.71670 0.72970
H10 H 0.64740 0.72160 0.73510
H11 H 0.68050 0.63350 0.69510
Zn1C Zn 0.20409(5) 0.76296(3) -0.18306(4)
O4C O 0.1433(3) 0.89611(19) 0.3128(2)
N2C N 0.1958(4) 0.7460(2) 0.4774(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
Zn1 O1 2.170 1_555 1_555
O1 C1 1.238 1_555 1_555
O2 C1 1.292 1_555 1_555
O3 C4 1.289 1_555 1_555
O4 C4 1.237 1_555 1_555
O5 N3 1.324 1_555 1_555
O6 Zn1 2.114 1_555 1_555
H1 O6 0.850 1_555 1_555
H2 O6 0.850 1_555 1_555
O7 Zn1 2.103 1_555 1_555
H3 O7 0.851 1_555 1_555
H4 O7 0.849 1_555 1_555
N1 Zn1 2.132 1_555 1_555
N2 C3 1.356 1_555 1_555
N3 C8 1.341 1_555 1_555
C1 C2 1.467 1_555 1_555
C2 N1 1.361 1_555 1_555
C3 C2 1.375 1_555 1_555
C4 C3 1.472 1_555 1_555
C5 N1 1.339 1_555 1_555
C6 C5 1.471 1_555 1_555
C7 C6 1.389 1_555 1_555
H5 C7 0.930 1_555 1_555
C8 C7 1.383 1_555 1_555
H6 C8 0.930 1_555 1_555
C9 N3 1.342 1_555 1_555
H7 C9 0.930 1_555 1_555
C10 C6 1.388 1_555 1_555
H8 C10 0.930 1_555 1_555
O8 H9 0.850 1_555 1_555
H10 O8 0.850 1_555 1_555
H11 O8 0.849 1_555 1_555
Zn1C O4 2.177 1_555 1_555
O4C Zn1 2.177 1_555 1_555
N2C Zn1 2.131 1_555 1_555
N2 C5 1.342 1_555 1_555
N2 Zn1C 2.131 1_555 1_555
C9 C10 1.387 1_555 1_555
#END

data_CSD_CIF_GIQXEJ
_audit_creation_date 1999-04-26
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD GIQXEJ
_database_code_depnum_ccdc_journal 186/1045
_chemical_formula_sum 'C20 H48 Cl9 Ge2 N7 O1'
_chemical_formula_moiety
;
2(C9 H21 Cl3 Ge1 N3 1+),H3 O1 1+,3(Cl1 1-),C2 H3 N1
;
_journal_coden_Cambridge 186
_journal_year 1998
_journal_page_first 2573
_journal_name_full 'J.Chem.Soc.,Dalton Trans. '
loop_
_publ_author_name
"G.R.Willey"
"T.J.Woodman"
"U.Somasundaram"
"D.R.Aris"
"W.Errington"
_chemical_name_systematic
;
bis(Trichloro-(1,4,7-trimethyl-1,4,7-triazacyclononane)-germanium) 
hydroxonium trichloride acetonitrile solvate
;
_cell_volume   7052.056
_exptl_crystal_colour 'light yellow'
_exptl_crystal_density_diffrn 1.633
_exptl_crystal_description 'needles'
_exptl_crystal_preparation 'acetonitrile/dichloromethane'
_diffrn_ambient_temperature 180
#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 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 21.8349(12)
_cell_length_b 13.2111(9)
_cell_length_c 24.447(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
Ge 1.17
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
Ge1 Ge 0.14245(1) 0.57992(2) 0.16053(1)
Ge2 Ge 0.11242(1) 0.97928(2) -0.16662(1)
Cl1 Cl 0.23906(3) 0.63015(6) 0.17224(3)
Cl2 Cl 0.16631(3) 0.41647(5) 0.17483(3)
Cl3 Cl 0.11911(3) 0.60474(6) 0.24910(3)
Cl4 Cl 0.12639(3) 0.95178(5) -0.25579(3)
Cl5 Cl 0.01213(3) 0.95704(7) -0.17126(3)
Cl6 Cl 0.10482(4) 1.14802(5) -0.17680(3)
Cl7 Cl 0.12275(3) 0.47320(6) 0.40481(3)
Cl8 Cl 0.01229(3) 0.71314(5) 0.51293(3)
Cl9 Cl 0.22823(3) 0.73064(5) 0.48911(3)
O1 O 0.11405(10) 0.67936(17) 0.43971(9)
N1 N 0.04994(9) 0.54655(17) 0.14280(8)
N2 N 0.11597(10) 0.72807(16) 0.13853(8)
N3 N 0.15245(9) 0.56196(15) 0.07539(8)
N4 N 0.20770(9) 0.99213(15) -0.15302(8)
N5 N 0.10822(9) 0.98947(15) -0.08058(8)
N6 N 0.12955(10) 0.82421(16) -0.14935(9)
C1 C 0.01633(12) 0.6417(2) 0.15555(11)
C2 C 0.04797(12) 0.7311(2) 0.12916(11)
C3 C 0.13319(15) 0.8081(2) 0.17901(12)
C4 C 0.15011(13) 0.74845(19) 0.08647(10)
C5 C 0.14143(12) 0.66154(18) 0.04689(10)
C6 C 0.21322(12) 0.5210(2) 0.05779(11)
C7 C 0.10390(12) 0.48796(19) 0.05909(10)
C8 C 0.04316(12) 0.5197(2) 0.08307(10)
C9 C 0.02408(13) 0.4618(2) 0.17649(11)
C10 C 0.21323(12) 1.0534(2) -0.10173(10)
C11 C 0.17110(12) 1.0129(2) -0.05823(11)
C12 C 0.06385(13) 1.0681(2) -0.06011(11)
C13 C 0.08704(13) 0.8888(2) -0.06185(11)
C14 C 0.12234(13) 0.8057(2) -0.08895(11)
C15 C 0.08883(15) 0.7530(2) -0.18043(12)
C16 C 0.19398(13) 0.8070(2) -0.16654(12)
C17 C 0.23551(12) 0.8893(2) -0.14507(11)
C18 C 0.24180(12) 1.0458(2) -0.19757(10)
C19 C -0.11655(13) 0.9184(2) -0.09028(11)
C20 C -0.11845(13) 0.8156(2) -0.11085(12)
N7 N -0.11426(13) 0.9976(2) -0.07321(11)
H1 H 0.1164(15) 0.6180(3) 0.4292(14)
H2 H 0.1553(18) 0.6930(3) 0.4592(15)
H3 H 0.0810(16) 0.6870(2) 0.4652(13)
H4 H 0.01470 0.65160 0.19570
H5 H -0.02620 0.63680 0.14180
H6 H 0.03960 0.73070 0.08940
H7 H 0.03120 0.79470 0.14450
H8 H 0.10840 0.80020 0.21220
H9 H 0.12580 0.87500 0.16310
H10 H 0.17670 0.80140 0.18830
H11 H 0.19420 0.75710 0.09450
H12 H 0.13490 0.81190 0.06970
H13 H 0.09930 0.66310 0.03200
H14 H 0.17040 0.66880 0.01590
H15 H 0.24440 0.57400 0.06130
H16 H 0.21080 0.49900 0.01960
H17 H 0.22430 0.46330 0.08100
H18 H 0.11480 0.41960 0.07240
H19 H 0.10080 0.48530 0.01870
H20 H 0.01330 0.46380 0.07910
H21 H 0.02720 0.57900 0.06280
H22 H 0.03530 0.47170 0.21490
H23 H 0.04070 0.39720 0.16360
H24 H -0.02060 0.46120 0.17300
H25 H 0.20270 1.12490 -0.10960
H26 H 0.25600 1.05120 -0.08840
H27 H 0.16740 1.06330 -0.02850
H28 H 0.18900 0.95050 -0.04250
H29 H 0.06010 1.06260 -0.02030
H30 H 0.02370 1.05720 -0.07700
H31 H 0.07890 1.13570 -0.06970
H32 H 0.04300 0.88100 -0.07030
H33 H 0.09210 0.88370 -0.02170
H34 H 0.10080 0.74060 -0.08320
H35 H 0.16330 0.80050 -0.07190
H36 H 0.04700 0.75770 -0.16620
H37 H 0.10390 0.68360 -0.17610
H38 H 0.08910 0.77130 -0.21930
H39 H 0.19620 0.80550 -0.20700
H40 H 0.20810 0.74060 -0.15260
H41 H 0.24320 0.87800 -0.10560
H42 H 0.27530 0.88620 -0.16440
H43 H 0.22210 1.11100 -0.20500
H44 H 0.24140 1.00430 -0.23080
H45 H 0.28420 1.05720 -0.18600
H46 H -0.08250 0.77840 -0.09770
H47 H -0.11830 0.81670 -0.15090
H48 H -0.15580 0.78220 -0.09780
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
Ge1 Cl1 2.230 1_555 1_555
Ge2 Cl4 2.231 1_555 1_555
Cl2 Ge1 2.249 1_555 1_555
Cl3 Ge1 2.248 1_555 1_555
Cl5 Ge2 2.212 1_555 1_555
Cl6 Ge2 2.249 1_555 1_555
O1 H1 0.852 1_555 1_555
N1 Ge1 2.112 1_555 1_555
N2 Ge1 2.111 1_555 1_555
N3 Ge1 2.106 1_555 1_555
N4 Ge2 2.114 1_555 1_555
N5 Ge2 2.110 1_555 1_555
N6 Ge2 2.125 1_555 1_555
C1 N1 1.489 1_555 1_555
C2 N2 1.503 1_555 1_555
C3 N2 1.496 1_555 1_555
C4 N2 1.499 1_555 1_555
C5 N3 1.508 1_555 1_555
C6 N3 1.496 1_555 1_555
C7 N3 1.496 1_555 1_555
C8 N1 1.510 1_555 1_555
C9 N1 1.500 1_555 1_555
C10 N4 1.497 1_555 1_555
C11 N5 1.510 1_555 1_555
C12 N5 1.506 1_555 1_555
C13 N5 1.481 1_555 1_555
C14 N6 1.505 1_555 1_555
C15 N6 1.501 1_555 1_555
C16 N6 1.486 1_555 1_555
C17 N4 1.501 1_555 1_555
C18 N4 1.498 1_555 1_555
C19 C20 1.449 1_555 1_555
C20 H46 0.980 1_555 1_555
N7 C19 1.128 1_555 1_555
H2 O1 1.035 1_555 1_555
H3 O1 0.959 1_555 1_555
H4 C1 0.991 1_555 1_555
H5 C1 0.990 1_555 1_555
H6 C2 0.989 1_555 1_555
H7 C2 0.990 1_555 1_555
H8 C3 0.981 1_555 1_555
H9 C3 0.979 1_555 1_555
H10 C3 0.981 1_555 1_555
H11 C4 0.989 1_555 1_555
H12 C4 0.990 1_555 1_555
H13 C5 0.990 1_555 1_555
H14 C5 0.992 1_555 1_555
H15 C6 0.980 1_555 1_555
H16 C6 0.979 1_555 1_555
H17 C6 0.981 1_555 1_555
H18 C7 0.989 1_555 1_555
H19 C7 0.990 1_555 1_555
H20 C8 0.990 1_555 1_555
H21 C8 0.990 1_555 1_555
H22 C9 0.979 1_555 1_555
H23 C9 0.979 1_555 1_555
H24 C9 0.979 1_555 1_555
H25 C10 0.991 1_555 1_555
H26 C10 0.990 1_555 1_555
H27 C11 0.989 1_555 1_555
H28 C11 0.990 1_555 1_555
H29 C12 0.979 1_555 1_555
H30 C12 0.980 1_555 1_555
H31 C12 0.980 1_555 1_555
H32 C13 0.989 1_555 1_555
H33 C13 0.990 1_555 1_555
H34 C14 0.990 1_555 1_555
H35 C14 0.989 1_555 1_555
H36 C15 0.979 1_555 1_555
H37 C15 0.980 1_555 1_555
H38 C15 0.981 1_555 1_555
H39 C16 0.991 1_555 1_555
H40 C16 0.990 1_555 1_555
H41 C17 0.991 1_555 1_555
H42 C17 0.990 1_555 1_555
H43 C18 0.980 1_555 1_555
H44 C18 0.980 1_555 1_555
H45 C18 0.980 1_555 1_555
H47 C20 0.979 1_555 1_555
H48 C20 0.981 1_555 1_555
C1 C2 1.513 1_555 1_555
C4 C5 1.513 1_555 1_555
C7 C8 1.509 1_555 1_555
C10 C11 1.504 1_555 1_555
C13 C14 1.496 1_555 1_555
C16 C17 1.510 1_555 1_555
#END

data_CSD_CIF_GUKFUO
_audit_creation_date 2010-04-08
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD GUKFUO
_database_code_depnum_ccdc_archive 'CCDC 639708'
_chemical_formula_sum 'C30 H78 Cl3 Mn2 N6 Na1 O38'
_chemical_formula_moiety
;
(C15 H30 Mn1 N3 Na1 O9 1+)n,n(C15 H24 Mn1 N3 O6),2n(H3 O1 1+),3n(Cl1 O4 
1-),9n(H2 O1)
;
_journal_coden_Cambridge 1147
_journal_volume 9
_journal_year 2009
_journal_page_first 2662
_journal_name_full 'Cryst.Growth Des. '
loop_
_publ_author_name
"Gong-Jun Chen"
"Feng-Xian Gao"
"Fu-Ping Huang"
"Jin-Lei Tian"
"Wen Gu"
"Xin Liu"
"Shi-Ping Yan"
"Dai-Zheng Liao"
_chemical_name_systematic
;
catena-[tris(μ₄-1,4,7-Triazacyclononane-N,N',N''-tripropionato)-triaqua-man
ganese(iii)-sodium bis(oxonium) 
(1,4,7-triazacyclononane-N,N',N''-tripropionato)-manganese(iii) 
triperchlorate nonahydrate]
;
_cell_volume   4131.792
_exptl_crystal_density_diffrn 1.652
_diffrn_ambient_temperature 293
#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 rhombohedral
_symmetry_space_group_name_H-M 'R 3'
_symmetry_Int_Tables_number 146
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 2/3+x,1/3+y,1/3+z
5 2/3-y,1/3+x-y,1/3+z
6 2/3-x+y,1/3-x,1/3+z
7 1/3+x,2/3+y,2/3+z
8 1/3-y,2/3+x-y,2/3+z
9 1/3-x+y,2/3-x,2/3+z
_cell_length_a 10.2008(15)
_cell_length_b 10.2008(15)
_cell_length_c 45.850(11)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
Mn 1.61
N 0.68
Na 1.66
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mn1 Mn 0.66670 0.33330 0.28074(2)
Mn2 Mn 1.00000 1.00000 0.10584(2)
O1 O 0.6261(4) 0.4889(4) 0.30635(8)
O2 O 0.5308(5) 0.6283(5) 0.32403(9)
O3 O 0.8248(4) 0.8173(4) 0.07997(8)
O4 O 0.6070(6) 0.6551(6) 0.06067(10)
N1 N 0.5032(4) 0.3379(4) 0.24639(8)
N2 N 0.8129(4) 0.9470(5) 0.14011(9)
C1 C 0.5391(5) 0.5474(5) 0.30416(10)
C2 C 0.4425(6) 0.5151(7) 0.27619(12)
H1 H 0.35550 0.52520 0.28110
H2 H 0.50210 0.59420 0.26220
C3 C 0.3838(6) 0.3621(6) 0.26068(12)
H3 H 0.32990 0.28190 0.27480
H4 H 0.31140 0.35250 0.24590
C4 C 0.4283(6) 0.1821(6) 0.23395(11)
H5 H 0.36490 0.17670 0.21770
H6 H 0.36340 0.11090 0.24870
C5 C 0.5914(7) 0.4565(6) 0.22326(11)
H7 H 0.53800 0.51010 0.21850
H8 H 0.59780 0.40690 0.20570
C6 C 0.6844(6) 0.7386(5) 0.08131(12)
C7 C 0.5990(6) 0.7384(6) 0.10926(14)
H9 H 0.49450 0.70360 0.10410
H10 H 0.59900 0.66490 0.12270
C8 C 0.6609(5) 0.8894(6) 0.12538(13)
H11 H 0.66950 0.96540 0.11160
H12 H 0.58770 0.87880 0.14010
C9 C 0.8597(7) 1.1019(7) 0.15245(13)
H13 H 0.79440 1.09070 0.16880
H14 H 0.84590 1.16180 0.13760
C10 C 0.8125(7) 0.8398(7) 0.16288(13)
H15 H 0.70870 0.76480 0.16750
H16 H 0.85970 0.89600 0.18060
Na1 Na 0.33330 0.66670 0.34580(8)
Cl1 Cl 0.33330 0.66670 0.19592(6)
O5 O 0.33330 0.66670 0.1651(3)
O6 O 0.2574(7) 0.7462(7) 0.20667(18)
Cl2 Cl 0.00000 0.00000 0.28183(6)
O7 O 0.00000 0.00000 0.2514(3)
O8 O 0.0291(6) 0.1463(5) 0.29227(12)
Cl3 Cl 0.66670 0.33330 0.12473(6)
O9 O 0.66670 0.33330 0.1552(2)
O10 O 0.6065(12) 0.4189(11) 0.11262(19)
O11 O 0.1418(6) 0.6655(7) 0.38306(15)
H17 H 0.13510 0.62900 0.40000
H18 H 0.08580 0.70180 0.37830
O12 O 0.4080(7) 0.9002(6) 0.01243(12)
H19 H 0.46430 0.98590 0.02240
H20 H 0.47850 0.89590 0.00070
O13 O 0.5700(7) 0.0223(7) 0.67472(14)
H21 H 0.66140 0.05390 0.67160
H22 H 0.51740 -0.04950 0.68570
O14 O 0.2481(4) 0.1274(5) 0.03141(8)
H23 H 0.24380 0.07120 0.04550
H24 H 0.24140 0.10050 0.01230
O15 O 0.33330 0.66670 0.0419(3)
H25 H 0.34880 0.59370 0.04770
O16 O 1.00000 0.00000 0.0257(3)
H26 H 0.97350 0.05640 0.03410
O1A O 0.5111(4) 0.1372(4) 0.30635(8)
O1B O 0.8628(4) 0.3739(4) 0.30635(8)
O2A O 0.3717(5) -0.0975(5) 0.32403(9)
O2B O 1.0975(5) 0.4692(5) 0.32403(9)
O2A* O 0.3717(5) 0.9025(5) 0.32403(9)
O2B* O 0.0975(5) 0.4692(5) 0.32403(9)
O3B O 0.9925(4) 1.1752(4) 0.07997(8)
O3A O 1.1827(4) 1.0075(4) 0.07997(8)
O4B O 1.0481(6) 1.3930(6) 0.06067(10)
O4A O 1.3449(6) 0.9519(6) 0.06067(10)
N1A N 0.6621(4) 0.1653(4) 0.24639(8)
N1B N 0.8347(4) 0.4968(4) 0.24639(8)
N2B N 1.1341(4) 1.1871(5) 0.14011(9)
N2A N 1.0530(4) 0.8659(5) 0.14011(9)
C1A C 0.4526(5) -0.0083(5) 0.30416(10)
C1B C 1.0083(5) 0.4609(5) 0.30416(10)
C2A C 0.4849(6) -0.0726(7) 0.27619(12)
C2B C 1.0726(6) 0.5575(7) 0.27619(12)
H1A H 0.47480 -0.16970 0.28110
H1B H 1.16970 0.64450 0.28110
H2A H 0.40580 -0.09210 0.26220
H2B H 1.09210 0.49790 0.26220
C3A C 0.6379(6) 0.0217(6) 0.26068(12)
C3B C 0.9783(6) 0.6162(6) 0.26068(12)
H3A H 0.71810 0.04800 0.27480
H3B H 0.95200 0.67010 0.27480
H4A H 0.64750 -0.04110 0.24590
H4B H 1.04110 0.68860 0.24590
C4A C 0.8179(6) 0.2462(6) 0.23395(11)
C4B C 0.7538(6) 0.5717(6) 0.23395(11)
H5A H 0.82330 0.18820 0.21770
H5B H 0.81180 0.63510 0.21770
H6A H 0.88910 0.25250 0.24870
H6B H 0.74750 0.63660 0.24870
C5A C 0.5435(7) 0.1349(6) 0.22326(11)
C5B C 0.8651(7) 0.4086(6) 0.22326(11)
H7B H 0.97210 0.46200 0.21850
H7A H 0.48990 0.02790 0.21850
H8B H 0.80910 0.40220 0.20570
H8A H 0.59310 0.19090 0.20570
C6B C 1.0542(6) 1.3156(5) 0.08131(12)
C6A C 1.2614(6) 0.9458(5) 0.08131(12)
C7B C 1.1394(6) 1.4010(6) 0.10926(14)
C7A C 1.2616(6) 0.8606(6) 0.10926(14)
H9B H 1.20910 1.50550 0.10410
H9A H 1.29640 0.79090 0.10410
H10B H 1.06590 1.40100 0.12270
H10A H 1.33510 0.93410 0.12270
C8B C 1.2285(5) 1.3391(6) 0.12538(13)
C8A C 1.1106(5) 0.7715(6) 0.12538(13)
H11B H 1.29590 1.33050 0.11160
H11A H 1.03460 0.70410 0.11160
H12B H 1.29110 1.41230 0.14010
H12A H 1.12120 0.70890 0.14010
C9B C 1.2422(7) 1.1403(7) 0.15245(13)
C9A C 0.8981(7) 0.7578(7) 0.15245(13)
H13B H 1.29630 1.20560 0.16880
H13A H 0.90930 0.70370 0.16880
H14B H 1.31590 1.15410 0.13760
H14A H 0.83820 0.68410 0.13760
C10B C 1.0273(7) 1.1875(7) 0.16288(13)
C10A C 1.1602(7) 0.9727(7) 0.16288(13)
H15A H 1.23520 0.94390 0.16750
H15B H 1.05610 1.29130 0.16750
H16A H 1.10400 0.96370 0.18060
H16B H 1.03630 1.14030 0.18060
Na1A Na 0.33330 -0.33340 0.34580(8)
Na1B Na 1.33340 0.66670 0.34580(8)
O6A O 0.2538(7) 0.5112(7) 0.20667(18)
O6B O 0.4888(7) 0.7426(7) 0.20667(18)
O8A O -0.1463(6) -0.1172(5) 0.29227(12)
O8B O 0.1172(6) -0.0291(5) 0.29227(12)
O10A O 0.5811(12) 0.1876(11) 0.11262(19)
O10B O 0.8124(12) 0.3935(11) 0.11262(19)
O11A O 0.3345(6) 0.4763(7) 0.38306(15)
O11B O 0.5237(6) 0.8582(7) 0.38306(15)
H17A H 0.37100 0.50610 0.40000
H17B H 0.49390 0.86490 0.40000
H18A H 0.29820 0.38400 0.37830
H18B H 0.61600 0.91420 0.37830
H25A H 0.40630 0.75510 0.04770
H25B H 0.24490 0.65120 0.04770
H26A H 0.94360 -0.08290 0.03410
H26B H 1.08290 0.02650 0.03410
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
Mn1 O1 2.174 1_555 1_555
Mn2 O3 2.178 1_555 1_555
O1 C1 1.297 1_555 1_555
O2 C1 1.260 1_555 1_555
O3 C6 1.245 1_555 1_555
O4 C6 1.254 1_555 1_555
N1 Mn1 2.311 1_555 1_555
N2 Mn2 2.318 1_555 1_555
C1 C2 1.549 1_555 1_555
C2 H1 0.970 1_555 1_555
H2 C2 0.970 1_555 1_555
C3 N1 1.508 1_555 1_555
H3 C3 0.970 1_555 1_555
H4 C3 0.971 1_555 1_555
C4 N1 1.490 1_555 1_555
H5 C4 0.970 1_555 1_555
H6 C4 0.971 1_555 1_555
C5 N1 1.520 1_555 1_555
H7 C5 0.970 1_555 1_555
H8 C5 0.970 1_555 1_555
C6 C7 1.549 1_555 1_555
C7 H9 0.969 1_555 1_555
H10 C7 0.971 1_555 1_555
C8 N2 1.515 1_555 1_555
H11 C8 0.969 1_555 1_555
H12 C8 0.972 1_555 1_555
C9 N2 1.513 1_555 1_555
H13 C9 0.971 1_555 1_555
H14 C9 0.971 1_555 1_555
C10 N2 1.510 1_555 1_555
H15 C10 0.970 1_555 1_555
H16 C10 0.972 1_555 1_555
Na1 O2 2.449 1_555 1_555
Cl1 O5 1.413 1_555 1_555
O6 Cl1 1.459 1_555 1_555
Cl2 O7 1.395 1_555 1_555
O8 Cl2 1.450 1_555 1_555
Cl3 O9 1.397 1_555 1_555
O10 Cl3 1.409 1_555 1_555
O11 Na1 2.591 1_555 1_555
H17 O11 0.849 1_555 1_555
H18 O11 0.850 1_555 1_555
O12 H19 0.895 1_555 1_555
H20 O12 0.916 1_555 1_555
O13 H21 0.833 1_555 1_555
H22 O13 0.828 1_555 1_555
O14 H23 0.850 1_555 1_555
H24 O14 0.910 1_555 1_555
O15 H25 0.876 1_555 1_555
O16 H26 0.841 1_555 1_555
O1A Mn1 2.174 1_555 1_555
O1B Mn1 2.173 1_555 1_555
O2A C1A 1.260 1_555 1_555
O2B C1B 1.260 1_555 1_555
O2A* Na1 2.448 1_555 1_555
O2B* Na1 2.448 1_555 1_555
O3B Mn2 2.178 1_555 1_555
O3A Mn2 2.178 1_555 1_555
O4B C6B 1.254 1_555 1_555
O4A C6A 1.254 1_555 1_555
N1A Mn1 2.311 1_555 1_555
N1B Mn1 2.311 1_555 1_555
N2B Mn2 2.318 1_555 1_555
N2A Mn2 2.318 1_555 1_555
C1A O1A 1.297 1_555 1_555
C1B O1B 1.297 1_555 1_555
C2A C1A 1.549 1_555 1_555
C2B C1B 1.549 1_555 1_555
H1A C2A 0.970 1_555 1_555
H1B C2B 0.970 1_555 1_555
H2A C2A 0.970 1_555 1_555
H2B C2B 0.970 1_555 1_555
C3A N1A 1.508 1_555 1_555
C3B N1B 1.508 1_555 1_555
H3A C3A 0.970 1_555 1_555
H3B C3B 0.970 1_555 1_555
H4A C3A 0.971 1_555 1_555
H4B C3B 0.971 1_555 1_555
C4A N1A 1.490 1_555 1_555
C4B C5 1.555 1_555 1_555
H5A C4A 0.970 1_555 1_555
H5B C4B 0.970 1_555 1_555
H6A C4A 0.971 1_555 1_555
H6B C4B 0.971 1_555 1_555
C5A C4 1.555 1_555 1_555
C5B N1B 1.520 1_555 1_555
H7B C5B 0.970 1_555 1_555
H7A C5A 0.970 1_555 1_555
H8B C5B 0.970 1_555 1_555
H8A C5A 0.970 1_555 1_555
C6B O3B 1.245 1_555 1_555
C6A O3A 1.245 1_555 1_555
C7B C6B 1.549 1_555 1_555
C7A C6A 1.549 1_555 1_555
H9B C7B 0.969 1_555 1_555
H9A C7A 0.969 1_555 1_555
H10B C7B 0.971 1_555 1_555
H10A C7A 0.971 1_555 1_555
C8B N2B 1.515 1_555 1_555
C8A N2A 1.515 1_555 1_555
H11B C8B 0.969 1_555 1_555
H11A C8A 0.969 1_555 1_555
H12B C8B 0.972 1_555 1_555
H12A C8A 0.972 1_555 1_555
C9B N2B 1.513 1_555 1_555
C9A C10 1.556 1_555 1_555
H13B C9B 0.971 1_555 1_555
H13A C9A 0.971 1_555 1_555
H14B C9B 0.971 1_555 1_555
H14A C9A 0.971 1_555 1_555
C10B C9 1.556 1_555 1_555
C10A N2A 1.510 1_555 1_555
H15A C10A 0.970 1_555 1_555
H15B C10B 0.970 1_555 1_555
H16A C10A 0.972 1_555 1_555
H16B C10B 0.972 1_555 1_555
Na1A O2A 2.449 1_555 1_555
Na1B O2B 2.449 1_555 1_555
O6A Cl1 1.460 1_555 1_555
O6B Cl1 1.460 1_555 1_555
O8A Cl2 1.450 1_555 1_555
O8B Cl2 1.450 1_555 1_555
O10A Cl3 1.408 1_555 1_555
O10B Cl3 1.408 1_555 1_555
O11A Na1 2.591 1_555 1_555
O11B Na1 2.591 1_555 1_555
H17A O11A 0.849 1_555 1_555
H17B O11B 0.849 1_555 1_555
H18A O11A 0.850 1_555 1_555
H18B O11B 0.850 1_555 1_555
H25A O15 0.876 1_555 1_555
H25B O15 0.875 1_555 1_555
H26A O16 0.841 1_555 1_555
H26B O16 0.841 1_555 1_555
C2 C3 1.538 1_555 1_555
C7 C8 1.531 1_555 1_555
N1A C5A 1.520 1_555 1_555
N1B C4B 1.490 1_555 1_555
N2B C10B 1.510 1_555 1_555
N2A C9A 1.513 1_555 1_555
C2A C3A 1.538 1_555 1_555
C2B C3B 1.538 1_555 1_555
C4A C5B 1.555 1_555 1_555
C7B C8B 1.531 1_555 1_555
C7A C8A 1.531 1_555 1_555
C9B C10A 1.556 1_555 1_555
#END

data_CSD_CIF_HAHFOM
_audit_creation_date 2005-03-15
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD HAHFOM
_database_code_depnum_ccdc_archive 'CCDC 228913'
_chemical_formula_sum 'C20 H41 Co1 O12 S2'
_chemical_formula_moiety
;
C20 H30 Co1 1+,H1 O8 S2 3-,2(H3 O1 1+),2(H2 O1)
;
_journal_coden_Cambridge 222
_journal_year 2004
_journal_page_first 2432
_journal_name_full 'Dalton Trans. '
loop_
_publ_author_name
"D.Braga"
"M.Curzi"
"L.Maini"
"M.Polito"
"F.Grepioni"
_chemical_name_systematic
;
bis(η⁵-Pentamethyl-cyclopentadienyl)-cobalt bis(hydroxonium) hydrogen 
disulfate dihydrate
;
_chemical_melting_point 336.15
_cell_volume   2728.514
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.452
_diffrn_ambient_temperature 293
#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 orthorhombic
_symmetry_space_group_name_H-M 'P c c n'
_symmetry_Int_Tables_number 56
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 21.213(4)
_cell_length_b 7.680(2)
_cell_length_c 16.748(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
Co 1.33
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 0.25000 0.25000 0.83719(3)
C1 C 0.29521(6) 0.43372(17) 0.90537(7)
C2 C 0.33094(5) 0.39629(17) 0.83599(7)
C3 C 0.29341(5) 0.43670(16) 0.76852(7)
C4 C 0.23449(6) 0.49913(16) 0.79618(7)
C5 C 0.23559(6) 0.49728(16) 0.88077(7)
C6 C 0.31679(9) 0.4101(3) 0.99033(10)
H1 H 0.33660 0.51520 1.00860
H2 H 0.34640 0.31580 0.99300
H3 H 0.28110 0.38420 1.02360
C7 C 0.39719(8) 0.3259(3) 0.83428(10)
H4 H 0.42660 0.42090 0.83390
H5 H 0.40290 0.25650 0.78720
H6 H 0.40430 0.25530 0.88070
C8 C 0.31277(8) 0.4168(3) 0.6825(1)
H7 H 0.33200 0.52280 0.66430
H8 H 0.27630 0.39200 0.65060
H9 H 0.34240 0.32290 0.67780
C9 C 0.18020(8) 0.5573(3) 0.74474(11)
H10 H 0.18400 0.67960 0.73400
H11 H 0.14120 0.53540 0.77210
H12 H 0.18070 0.49390 0.69530
C10 C 0.18269(9) 0.5531(3) 0.93499(11)
H13 H 0.18660 0.67510 0.94640
H14 H 0.18470 0.48810 0.98390
H15 H 0.14300 0.53160 0.90920
S1 S 0.49344(4) 0.2892(1) 0.59995(4)
O1 O 0.46329(12) 0.4195(4) 0.54615(15)
O2 O 0.44418(13) 0.1702(3) 0.62490(17)
O3 O 0.54433(12) 0.2015(3) 0.55872(13)
O4 O 0.51775(13) 0.3793(3) 0.67018(13)
O5 O 0.42785(15) -0.1486(4) 0.58876(18)
O6 O 0.54828(12) 0.1707(3) 0.79542(15)
H16 H 0.537(2) 0.217(6) 0.760(3)
H17 H 0.520(2) 0.094(7) 0.807(3)
H18 H 0.450(2) -0.155(6) 0.556(3)
H19 H 0.438(6) -0.002(17) 0.598(6)
H20 H 0.50000 0.50000 0.50000
H21 H 0.438(5) -0.240(13) 0.639(6)
C1E C 0.20479(6) 0.06628(17) 0.90537(7)
C2E C 0.16906(5) 0.10371(17) 0.83599(7)
C3E C 0.20659(5) 0.06330(16) 0.76852(7)
C7E C 0.10281(8) 0.1741(3) 0.83428(10)
H4E H 0.07340 0.07910 0.83390
H5E H 0.09710 0.24350 0.78720
H6E H 0.09570 0.24470 0.88070
C4E C 0.26551(6) 0.00087(16) 0.79618(7)
C5E C 0.26441(6) 0.00272(16) 0.88077(7)
C6E C 0.18321(9) 0.0899(3) 0.99033(10)
H1E H 0.16340 -0.01520 1.00860
H2E H 0.15360 0.18420 0.99300
H3E H 0.21890 0.11580 1.02360
C9E C 0.31980(8) -0.0573(3) 0.74474(11)
H10E H 0.31600 -0.17960 0.73400
H11E H 0.35880 -0.03540 0.77210
H12E H 0.31930 0.00610 0.69530
C10E C 0.31731(9) -0.0531(3) 0.93499(11)
H13E H 0.31340 -0.17510 0.94640
H14E H 0.31530 0.01190 0.98390
H15E H 0.35700 -0.03160 0.90920
C8E C 0.18723(8) 0.0832(3) 0.6825(1)
H7E H 0.16800 -0.02280 0.66430
H8E H 0.22370 0.10800 0.65060
H9E H 0.15760 0.17710 0.67780
O1D O 0.53671(12) 0.5805(4) 0.45385(15)
S1D S 0.50656(4) 0.7108(1) 0.40005(4)
O2D O 0.55582(13) 0.8298(3) 0.37510(17)
O3D O 0.45567(12) 0.7985(3) 0.44128(13)
O4D O 0.48225(13) 0.6207(3) 0.32982(13)
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 C1 2.053 1_555 1_555
C1 C2 1.417 1_555 1_555
C2 Co1 2.052 1_555 1_555
C3 Co1 2.056 1_555 1_555
C4 Co1 2.059 1_555 1_555
C5 Co1 2.057 1_555 1_555
C6 C1 1.506 1_555 1_555
H1 C6 0.960 1_555 1_555
H2 C6 0.960 1_555 1_555
H3 C6 0.961 1_555 1_555
C7 C2 1.506 1_555 1_555
H4 C7 0.960 1_555 1_555
H5 C7 0.959 1_555 1_555
H6 C7 0.960 1_555 1_555
C8 C3 1.506 1_555 1_555
H7 C8 0.960 1_555 1_555
H8 C8 0.959 1_555 1_555
H9 C8 0.960 1_555 1_555
C9 C4 1.506 1_555 1_555
H10 C9 0.960 1_555 1_555
H11 C9 0.961 1_555 1_555
H12 C9 0.961 1_555 1_555
C10 C5 1.506 1_555 1_555
H13 C10 0.960 1_555 1_555
H14 C10 0.960 1_555 1_555
H15 C10 0.961 1_555 1_555
S1 O1 1.491 1_555 1_555
O1 H20 1.259 1_555 1_555
O2 S1 1.450 1_555 1_555
O3 S1 1.448 1_555 1_555
O4 S1 1.459 1_555 1_555
O5 H18 0.724 1_555 1_555
O6 H16 0.732 1_555 1_555
H17 O6 0.863 1_555 1_555
H19 O5 1.157 1_555 1_555
H20 O1D 1.259 1_555 1_555
H21 O5 1.117 1_555 1_555
C1E Co1 2.053 1_555 1_555
C2E Co1 2.052 1_555 1_555
C3E Co1 2.056 1_555 1_555
C7E C2E 1.506 1_555 1_555
H4E C7E 0.960 1_555 1_555
H5E C7E 0.959 1_555 1_555
H6E C7E 0.960 1_555 1_555
C4E Co1 2.059 1_555 1_555
C5E Co1 2.057 1_555 1_555
C6E C1E 1.506 1_555 1_555
H1E C6E 0.960 1_555 1_555
H2E C6E 0.960 1_555 1_555
H3E C6E 0.961 1_555 1_555
C9E C4E 1.506 1_555 1_555
H10E C9E 0.960 1_555 1_555
H11E C9E 0.961 1_555 1_555
H12E C9E 0.961 1_555 1_555
C10E C5E 1.506 1_555 1_555
H13E C10E 0.960 1_555 1_555
H14E C10E 0.960 1_555 1_555
H15E C10E 0.961 1_555 1_555
C8E C3E 1.506 1_555 1_555
H7E C8E 0.960 1_555 1_555
H8E C8E 0.959 1_555 1_555
H9E C8E 0.960 1_555 1_555
O1D S1D 1.491 1_555 1_555
S1D O2D 1.450 1_555 1_555
O3D S1D 1.448 1_555 1_555
O4D S1D 1.459 1_555 1_555
C1 C5 1.417 1_555 1_555
C2 C3 1.417 1_555 1_555
C3 C4 1.417 1_555 1_555
C4 C5 1.417 1_555 1_555
C1E C2E 1.417 1_555 1_555
C1E C5E 1.417 1_555 1_555
C2E C3E 1.417 1_555 1_555
C3E C4E 1.417 1_555 1_555
C4E C5E 1.417 1_555 1_555
#END

data_CSD_CIF_HAHFUS
_audit_creation_date 2005-03-15
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD HAHFUS
_database_code_depnum_ccdc_archive 'CCDC 228909'
_chemical_formula_sum 'C20 H41 Fe1 O12 S2'
_chemical_formula_moiety
;
C20 H30 Fe1 1+,H1 O8 S2 3-,2(H3 O1 1+),2(H2 O1)
;
_journal_coden_Cambridge 222
_journal_year 2004
_journal_page_first 2432
_journal_name_full 'Dalton Trans. '
loop_
_publ_author_name
"D.Braga"
"M.Curzi"
"L.Maini"
"M.Polito"
"F.Grepioni"
_chemical_name_systematic
;
bis(η⁵-Pentamethyl-cyclopentadienyl)-iron bis(hydroxonium) hydrogen 
disulfate dihydrate
;
_cell_volume   2749.142
_exptl_crystal_density_diffrn 1.434
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0401
_refine_ls_wR_factor_gt 0.0401
_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 23.872(4)
_cell_length_b 7.755(7)
_cell_length_c 16.671(4)
_cell_angle_alpha 90
_cell_angle_beta 117.03(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Fe 1.34
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
Fe1 Fe 0.00000 0.00000 0.00000
C1 C 0.08074(6) 0.15392(18) 0.05177(9)
C2 C 0.04491(7) 0.19191(18) 0.09777(9)
C3 C -0.01462(7) 0.25281(19) 0.03385(10)
C4 C -0.01560(7) 0.25247(19) -0.05165(10)
C5 C 0.04335(7) 0.19133(19) -0.04057(9)
C6 C 0.14695(9) 0.0857(3) 0.09371(14)
H1 H 0.17600 0.18040 0.11250
H2 H 0.15310 0.01730 0.05040
H3 H 0.15400 0.01590 0.14500
C7 C 0.06635(10) 0.1712(3) 0.19716(13)
H4 H 0.08550 0.27650 0.22760
H5 H 0.09640 0.07910 0.21990
H6 H 0.03080 0.14480 0.20740
C8 C -0.06758(10) 0.3082(3) 0.05335(15)
H7 H -0.06380 0.42920 0.06700
H8 H -0.06570 0.24440 0.10390
H9 H -0.10700 0.28640 0.00160
C9 C -0.06977(10) 0.3074(3) -0.13899(14)
H10 H -0.06660 0.42870 -0.14780
H11 H -0.10860 0.28410 -0.13710
H12 H -0.06860 0.24450 -0.18780
C10 C 0.06283(10) 0.1699(3) -0.11405(14)
H13 H 0.08170 0.27480 -0.12050
H14 H 0.02650 0.14390 -0.16970
H15 H 0.09260 0.07740 -0.09880
S1 S 0.25728(4) 0.54002(11) 0.10438(6)
O1 O 0.28701(14) 0.6701(4) 0.0697(2)
O2 O 0.30600(15) 0.4200(4) 0.1599(2)
O3 O 0.20588(13) 0.4543(4) 0.03007(17)
O4 O 0.23423(15) 0.6288(3) 0.15983(19)
H16 H 0.25000 0.75000 0.00000
O5 O 0.32165(16) 0.1024(4) 0.1346(2)
H17 H 0.308(3) 0.197(10) 0.135(5)
H18 H 0.302(3) 0.084(9) 0.076(5)
H19 H 0.307(3) 0.019(10) 0.177(5)
O6 O 0.29674(15) 0.9239(4) 0.2341(2)
H20 H 0.270(2) 0.847(7) 0.214(3)
H21 H 0.286(2) 0.964(6) 0.265(3)
C1D C -0.08074(6) -0.15392(18) -0.05177(9)
C2D C -0.04491(7) -0.19191(18) -0.09777(9)
C3D C 0.01462(7) -0.25281(19) -0.03385(10)
C7D C -0.06635(10) -0.1712(3) -0.19716(13)
H4D H -0.08550 -0.27650 -0.22760
H5D H -0.09640 -0.07910 -0.21990
H6D H -0.03080 -0.14480 -0.20740
C4D C 0.01560(7) -0.25247(19) 0.05165(10)
C5D C -0.04335(7) -0.19133(19) 0.04057(9)
C6D C -0.14695(9) -0.0857(3) -0.09371(14)
H1D H -0.17600 -0.18040 -0.11250
H2D H -0.15310 -0.01730 -0.05040
H3D H -0.15400 -0.01590 -0.14500
C9D C 0.06977(10) -0.3074(3) 0.13899(14)
H10D H 0.06660 -0.42870 0.14780
H11D H 0.10860 -0.28410 0.13710
H12D H 0.06860 -0.24450 0.18780
C10D C -0.06283(10) -0.1699(3) 0.11405(14)
H13D H -0.08170 -0.27480 0.12050
H14D H -0.02650 -0.14390 0.16970
H15D H -0.09260 -0.07740 0.09880
C8D C 0.06758(10) -0.3082(3) -0.05335(15)
H7D H 0.06380 -0.42920 -0.06700
H8D H 0.06570 -0.24440 -0.10390
H9D H 0.10700 -0.28640 -0.00160
O1E O 0.21299(14) 0.8299(4) -0.0697(2)
S1E S 0.24272(4) 0.95998(11) -0.10438(6)
O2E O 0.19400(15) 1.0800(4) -0.1599(2)
O3E O 0.29412(13) 1.0457(4) -0.03007(17)
O4E O 0.26577(15) 0.8712(3) -0.15983(19)
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 C1 2.091 1_555 1_555
C1 C2 1.415 1_555 1_555
C2 Fe1 2.105 1_555 1_555
C3 Fe1 2.113 1_555 1_555
C4 Fe1 2.103 1_555 1_555
C5 Fe1 2.090 1_555 1_555
C6 C1 1.504 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 1.504 1_555 1_555
H4 C7 0.960 1_555 1_555
H5 C7 0.960 1_555 1_555
H6 C7 0.961 1_555 1_555
C8 C3 1.504 1_555 1_555
H7 C8 0.960 1_555 1_555
H8 C8 0.961 1_555 1_555
H9 C8 0.959 1_555 1_555
C9 C4 1.504 1_555 1_555
H10 C9 0.960 1_555 1_555
H11 C9 0.959 1_555 1_555
H12 C9 0.960 1_555 1_555
C10 C5 1.504 1_555 1_555
H13 C10 0.959 1_555 1_555
H14 C10 0.960 1_555 1_555
H15 C10 0.959 1_555 1_555
S1 O1 1.493 1_555 1_555
O1 H16 1.258 1_555 1_555
O2 S1 1.448 1_555 1_555
O3 S1 1.449 1_555 1_555
O4 S1 1.447 1_555 1_555
H16 O1E 1.258 1_555 1_555
O5 H17 0.804 1_555 1_555
H18 O5 0.882 1_555 1_555
H19 O5 1.125 1_555 1_555
O6 H20 0.825 1_555 1_555
H21 O6 0.740 1_555 1_555
C1D Fe1 2.091 1_555 1_555
C2D Fe1 2.105 1_555 1_555
C3D Fe1 2.113 1_555 1_555
C7D C2D 1.504 1_555 1_555
H4D C7D 0.960 1_555 1_555
H5D C7D 0.960 1_555 1_555
H6D C7D 0.961 1_555 1_555
C4D Fe1 2.103 1_555 1_555
C5D Fe1 2.090 1_555 1_555
C6D C1D 1.504 1_555 1_555
H1D C6D 0.960 1_555 1_555
H2D C6D 0.959 1_555 1_555
H3D C6D 0.960 1_555 1_555
C9D C4D 1.504 1_555 1_555
H10D C9D 0.960 1_555 1_555
H11D C9D 0.959 1_555 1_555
H12D C9D 0.960 1_555 1_555
C10D C5D 1.504 1_555 1_555
H13D C10D 0.959 1_555 1_555
H14D C10D 0.960 1_555 1_555
H15D C10D 0.959 1_555 1_555
C8D C3D 1.504 1_555 1_555
H7D C8D 0.960 1_555 1_555
H8D C8D 0.961 1_555 1_555
H9D C8D 0.959 1_555 1_555
O1E S1E 1.493 1_555 1_555
S1E O2E 1.448 1_555 1_555
O3E S1E 1.449 1_555 1_555
O4E S1E 1.447 1_555 1_555
C1 C5 1.415 1_555 1_555
C2 C3 1.415 1_555 1_555
C3 C4 1.415 1_555 1_555
C4 C5 1.415 1_555 1_555
C1D C2D 1.415 1_555 1_555
C1D C5D 1.415 1_555 1_555
C2D C3D 1.415 1_555 1_555
C3D C4D 1.415 1_555 1_555
C4D C5D 1.415 1_555 1_555
#END

data_CSD_CIF_HAJZAV
_audit_creation_date 2012-01-09
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD HAJZAV
_database_code_depnum_ccdc_archive 'CCDC 853258'
_database_code_depnum_ccdc_journal 1267/3401
_chemical_formula_sum 'C10 H27 Cr1 Mo6 N4 O27'
_chemical_formula_moiety
;
2(C5 H7 N2 1+),H3 O1 1+,H6 Cr1 Mo6 O24 3-,2(H2 O1)
;
_journal_coden_Cambridge 1267
_journal_volume 226
_journal_year 2011
_journal_page_first 387
_journal_name_full 'Z.Kristallogr.-New Cryst.Struct. '
loop_
_publ_author_name
"Xiang-Jiang Wu"
"Xiao-Ming Shen"
"Peng Zhang"
"Qian Deng"
"Shu-Zi Lu"
"Tie-Jun Cai"
_chemical_name_systematic
;
bis(4-Aminopyridinium) oxonium 
hexakis(μ₃-hydroxo)-hexakis(μ₂-oxo)-dodeca-oxo-chromium(iii)-hexa-molybd
enum(vi) dihydrate
;
_cell_volume    805.725
_exptl_crystal_colour 'red'
_exptl_crystal_density_diffrn 2.603
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0404
_refine_ls_wR_factor_gt 0.0404
_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 7.951(5)
_cell_length_b 10.036(5)
_cell_length_c 10.345(5)
_cell_angle_alpha 88.976(5)
_cell_angle_beta 78.016(5)
_cell_angle_gamma 86.207(5)
_cell_formula_units_Z 1
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cr 1.39
Mo 1.31
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 0.3599(9) 0.1431(7) 0.4197(7)
H1 H 0.37400 0.15500 0.33670
H2 H 0.39090 0.06280 0.43550
H3 H 0.25430 0.15880 0.45540
C1 C 0.2421(10) 0.9181(9) -0.0212(8)
C2 C 0.1149(9) 0.8364(7) 0.0592(7)
H4 H 0.09040 0.75500 0.02810
C3 C 0.0355(10) 0.8799(9) 0.1765(8)
H5 H -0.04720 0.82790 0.22640
C4 C 0.1778(11) 1.0704(8) 0.1593(8)
H6 H 0.19370 1.15060 0.19730
C5 C 0.2695(10) 1.0428(8) 0.0402(8)
H7 H 0.34920 1.10080 -0.00340
N1 N 0.326(1) 0.8836(8) -0.1382(7)
H8 H 0.30770 0.80950 -0.17180
H9 H 0.40010 0.93490 -0.18240
N2 N 0.0663(9) 0.9929(7) 0.2274(7)
H10 H 0.01280 1.01560 0.30570
Cr1 Cr 0.50000 0.50000 0.50000
Mo1 Mo 0.51291(6) 0.27655(5) 0.73863(5)
Mo2 Mo 0.18301(6) 0.49662(5) 0.76878(5)
Mo3 Mo 0.83648(6) 0.27902(5) 0.46775(5)
O2 O 0.5468(5) 0.3053(4) 0.5166(4)
H11 H 0.48900 0.24860 0.48760
O3 O 0.2479(5) 0.5000(4) 0.5407(4)
H12 H 0.19200 0.44770 0.50430
O4 O 0.4739(5) 0.4973(4) 0.6931(4)
H13 H 0.54120 0.53500 0.73280
O5 O 0.7579(5) 0.3075(4) 0.6592(4)
O6 O 0.2735(5) 0.3130(4) 0.7440(4)
O7 O 0.8135(5) 0.3177(4) 0.2919(4)
O8 O 0.5216(6) 0.1068(4) 0.7231(5)
O9 O 0.5235(6) 0.3063(5) 0.8971(4)
O10 O 0.2003(6) 0.5251(5) 0.9258(4)
O11 O -0.0259(6) 0.4699(5) 0.7738(5)
O12 O 1.0334(2) 0.3101(5) 0.4621(5)
O13 O 0.8376(6) 0.1090(4) 0.4625(5)
O14 O 0.3497(6) 0.3759(5) 0.1624(5)
H14 H 0.41040 0.36160 0.08560
H15 H 0.25010 0.40820 0.15650
Mo1A Mo 0.48709(6) 0.72345(5) 0.26137(5)
Mo2A Mo 0.81699(6) 0.50338(5) 0.23122(5)
Mo3A Mo 0.16352(6) 0.72098(5) 0.53225(5)
O2A O 0.4532(5) 0.6947(4) 0.4834(4)
H11A H 0.51100 0.75140 0.51240
O3A O 0.7521(5) 0.5000(4) 0.4593(4)
H12A H 0.80800 0.55230 0.49570
O4A O 0.5261(5) 0.5027(4) 0.3069(4)
H13A H 0.45880 0.46500 0.26720
O5A O 0.2421(5) 0.6925(4) 0.3408(4)
O6A O 0.7265(5) 0.6870(4) 0.2560(4)
O7A O 0.1865(5) 0.6823(4) 0.7081(4)
O8A O 0.4784(6) 0.8932(4) 0.2769(5)
O9A O 0.4765(6) 0.6937(5) 0.1029(4)
O10A O 0.7997(6) 0.4749(5) 0.0742(4)
O11A O 1.0259(6) 0.5301(5) 0.2262(5)
O12A O -0.0334(2) 0.6899(5) 0.5379(5)
O13A O 0.1624(6) 0.8910(4) 0.5375(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 0.850 1_555 1_555
H2 O1 0.850 1_555 1_555
H3 O1 0.850 1_555 1_555
C1 C2 1.457 1_555 1_555
C2 H4 0.930 1_555 1_555
C3 C2 1.314 1_555 1_555
H5 C3 0.931 1_555 1_555
C4 H6 0.929 1_555 1_555
C5 C1 1.463 1_555 1_555
H7 C5 0.930 1_555 1_555
N1 C1 1.296 1_555 1_555
H8 N1 0.860 1_555 1_555
H9 N1 0.861 1_555 1_555
N2 C3 1.317 1_555 1_555
H10 N2 0.860 1_555 1_555
Cr1 O2 1.976 1_555 1_555
Mo1 O2 2.272 1_555 1_555
Mo2 O3 2.308 1_555 1_555
Mo3 O2 2.252 1_555 1_555
O2 H11 0.850 1_555 1_555
O3 Cr1 1.961 1_555 1_555
H12 O3 0.850 1_555 1_555
O4 Cr1 1.965 1_555 1_555
H13 O4 0.850 1_555 1_555
O5 Mo1 1.993 1_555 1_555
O6 Mo1 1.904 1_555 1_555
O7 Mo3 1.897 1_555 1_555
O8 Mo1 1.710 1_555 1_555
O9 Mo1 1.692 1_555 1_555
O10 Mo2 1.689 1_555 1_555
O11 Mo2 1.690 1_555 1_555
O12 Mo3 1.606 1_555 1_555
O13 Mo3 1.708 1_555 1_555
O14 H14 0.849 1_555 1_555
H15 O14 0.849 1_555 1_555
Mo1A O2A 2.272 1_555 1_555
Mo2A O7 1.956 1_555 1_555
Mo3A O3 2.280 1_555 1_555
O2A Cr1 1.976 1_555 1_555
H11A O2A 0.850 1_555 1_555
O3A Cr1 1.961 1_555 1_555
H12A O3A 0.850 1_555 1_555
O4A Cr1 1.965 1_555 1_555
H13A O4A 0.850 1_555 1_555
O5A Mo1A 1.993 1_555 1_555
O6A Mo1A 1.904 1_555 1_555
O7A Mo2 1.956 1_555 1_555
O8A Mo1A 1.710 1_555 1_555
O9A Mo1A 1.692 1_555 1_555
O10A Mo2A 1.689 1_555 1_555
O11A Mo2A 1.690 1_555 1_555
O12A Mo3A 1.606 1_555 1_555
O13A Mo3A 1.708 1_555 1_555
C4 C5 1.319 1_555 1_555
C4 N2 1.304 1_555 1_555
Mo1 O4 2.271 1_555 1_555
Mo2 O4 2.283 1_555 1_555
Mo2 O6 1.935 1_555 1_555
Mo3 O5 1.969 1_555 1_555
Mo3 O3A 2.280 1_555 1_555
Mo1A O4A 2.271 1_555 1_555
Mo2A O3A 2.308 1_555 1_555
Mo2A O4A 2.283 1_555 1_555
Mo2A O6A 1.935 1_555 1_555
Mo3A O2A 2.252 1_555 1_555
Mo3A O5A 1.969 1_555 1_555
Mo3A O7A 1.897 1_555 1_555
#END

data_CSD_CIF_HUHVIP
_audit_creation_date 2003-02-11
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD HUHVIP
_database_code_depnum_ccdc_archive 'CCDC 198967'
_chemical_formula_sum 'C6 H9 N1 O7 S1'
_chemical_formula_moiety
;
C6 H4 N1 O5 S1 1-,H3 O1 1+,H2 O1
;
_journal_coeditor_code "IUCr AC6012"
_journal_coden_Cambridge 1370
_journal_volume 58
_journal_year 2002
_journal_page_first o1128
_journal_name_full 'Acta Crystallogr.,Sect.E:Struct.Rep.Online '
loop_
_publ_author_name
"C.George"
"J.R.Deschamps"
"A.P.Purdy"
_chemical_name_systematic
;
hydroxonium 3-nitrobenzenesulfonate monohydrate
;
_cell_volume    515.977
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.54
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 93
#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 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 7.872(2)
_cell_length_b 7.986(2)
_cell_length_c 9.414(2)
_cell_angle_alpha 90.456(5)
_cell_angle_beta 95.284(5)
_cell_angle_gamma 118.701(5)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.18
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
C1 C 0.4772(2) 0.7412(2) 0.59702(16)
S1 S 0.46966(5) 0.73880(5) 0.78402(4)
O1 O 0.37564(18) 0.85010(17) 0.81836(13)
O2 O 0.36244(18) 0.53895(16) 0.81739(12)
O3 O 0.67432(16) 0.82819(16) 0.84702(12)
C2 C 0.6480(2) 0.7784(2) 0.54137(17)
H1 H 0.75850 0.79940 0.60060
C3 C 0.6484(2) 0.7832(2) 0.39382(17)
N1 N 0.8314(2) 0.82990(19) 0.33401(16)
O4 O 0.85094(19) 0.88751(17) 0.21244(14)
O5 O 0.95581(18) 0.80919(19) 0.40894(14)
C4 C 0.4853(2) 0.7485(2) 0.30227(18)
H2 H 0.48990 0.75260 0.20390
C5 C 0.3152(3) 0.7076(3) 0.36067(19)
H3 H 0.20350 0.68170 0.30090
C6 C 0.3100(2) 0.7050(2) 0.50774(18)
H4 H 0.19600 0.67930 0.54640
O6 O -0.17062(17) 0.18654(17) -0.03435(13)
H5 H -0.238(3) 0.171(3) 0.035(2)
H6 H -0.210(3) 0.078(3) -0.070(2)
H7 H -0.007(3) 0.275(3) 0.001(2)
O7 O 0.17265(18) 0.38120(17) 0.04070(13)
H8 H 0.234(3) 0.429(3) -0.026(2)
H9 H 0.221(3) 0.318(3) 0.074(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 S1 1.767 1_555 1_555
S1 O1 1.454 1_555 1_555
O2 S1 1.456 1_555 1_555
O3 S1 1.473 1_555 1_555
C2 C1 1.385 1_555 1_555
H1 C2 0.930 1_555 1_555
C3 C2 1.390 1_555 1_555
N1 C3 1.472 1_555 1_555
O4 N1 1.232 1_555 1_555
O5 N1 1.231 1_555 1_555
C4 C3 1.385 1_555 1_555
H2 C4 0.930 1_555 1_555
C5 C4 1.386 1_555 1_555
H3 C5 0.930 1_555 1_555
C6 C1 1.396 1_555 1_555
H4 C6 0.930 1_555 1_555
O6 H5 0.851 1_555 1_555
H6 O6 0.824 1_555 1_555
H7 O6 1.145 1_555 1_555
O7 H8 0.810 1_555 1_555
H9 O7 0.814 1_555 1_555
C5 C6 1.389 1_555 1_555
#END

data_CSD_CIF_IQAJIU
_audit_creation_date 2011-07-18
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD IQAJIU
_database_code_depnum_ccdc_archive 'CCDC 800260'
_chemical_formula_sum 'C21 H20 Fe1 N8 O2'
_chemical_formula_moiety
;
C15 H14 N2 2+,C6 Fe1 N6 4-,2(H3 O1 1+)
;
_journal_coden_Cambridge 211
_journal_volume 64
_journal_year 2011
_journal_page_first 1683
_journal_name_full 'J.Coord.Chem. '
loop_
_publ_author_name
"Zhenhua Zhang"
"Yunyin Niu"
"S.W.Ng"
"Benlai Wu"
"Hongwei Hou"
_chemical_name_systematic
;
6,7-Dihydro-5H-[1,4]diazepino[1,2,3,4-lmn][1,10]phenanthrolinediium 
hexacyano-iron trioxonium
;
_cell_volume   2163.461
_exptl_crystal_colour 'black'
_exptl_crystal_density_diffrn 1.45
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 123
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0305
_refine_ls_wR_factor_gt 0.0305
_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 13.0731(2)
_cell_length_b 13.2508(2)
_cell_length_c 12.5115(2)
_cell_angle_alpha 90
_cell_angle_beta 93.435(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
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 0.736969(16) 0.520074(16) 0.764178(16)
O1 O 0.38952(9) 0.67416(9) 0.54147(10)
H1 H 0.4334(13) 0.6365(14) 0.5730(17)
H2 H 0.3763(19) 0.7224(15) 0.583(2)
H3 H 0.3372(11) 0.6427(15) 0.5219(19)
O2 O 0.87747(11) 0.89053(11) 0.58842(12)
H4 H 0.8678(18) 0.8390(13) 0.6232(17)
H5 H 0.9361(10) 0.902(4) 0.574(4)
H6 H 0.8316(14) 0.9037(18) 0.5437(17)
N1 N 0.75483(10) 0.61732(10) 0.38607(10)
N2 N 0.62933(10) 0.52951(9) 0.2035(1)
N3 N 0.53325(10) 0.57912(11) 0.64612(11)
N4 N 0.83416(11) 0.72117(11) 0.69888(11)
N5 N 0.94002(11) 0.45807(12) 0.87293(12)
N6 N 0.64960(11) 0.32315(11) 0.84515(12)
N7 N 0.77849(11) 0.42019(11) 0.54917(12)
N8 N 0.67115(11) 0.61644(11) 0.97358(11)
C1 C 0.82186(14) 0.67423(13) 0.44292(13)
H7 H 0.79770 0.72820 0.48460
C2 C 0.92652(14) 0.65624(16) 0.44254(15)
H8 H 0.97400 0.70210 0.47640
C3 C 0.96010(13) 0.57218(16) 0.39312(15)
H9 H 1.03090 0.55540 0.39860
C4 C 0.89012(13) 0.50967(14) 0.33373(14)
C5 C 0.78719(12) 0.54040(12) 0.32190(12)
C6 C 0.92012(14) 0.41548(15) 0.28971(15)
H10 H 0.98970 0.39470 0.29740
C7 C 0.84997(15) 0.35585(15) 0.23720(15)
H11 H 0.86830 0.28930 0.21750
C8 C 0.74831(13) 0.39179(13) 0.21092(13)
C9 C 0.71864(12) 0.48735(12) 0.24710(13)
C10 C 0.67845(14) 0.33635(13) 0.14416(14)
H12 H 0.69570 0.27030 0.12180
C11 C 0.58609(13) 0.37712(13) 0.11143(13)
H13 H 0.53700 0.33850 0.07000
C12 C 0.56472(12) 0.47602(12) 0.13955(12)
H14 H 0.50250 0.50620 0.11250
C13 C 0.61192(12) 0.64055(11) 0.21139(12)
H15 H 0.55860 0.66080 0.15600
H16 H 0.67600 0.67630 0.19620
C14 C 0.57909(12) 0.67310(12) 0.31973(12)
H17 H 0.50640 0.65450 0.32640
H18 H 0.58480 0.74740 0.32590
C15 C 0.64418(12) 0.62425(12) 0.40961(12)
H19 H 0.63800 0.66390 0.47600
H20 H 0.61770 0.55560 0.42230
C16 C 0.60949(12) 0.55801(12) 0.69241(12)
C17 C 0.79680(11) 0.64555(12) 0.72276(12)
C18 C 0.86280(12) 0.48193(11) 0.83103(13)
C19 C 0.68159(12) 0.39765(12) 0.81138(12)
C20 C 0.76754(11) 0.45812(12) 0.63127(13)
C21 C 0.69619(11) 0.58105(11) 0.89427(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
Fe1 C16 1.912 1_555 1_555
O1 H1 0.841 1_555 1_555
H2 O1 0.848 1_555 1_555
H3 O1 0.826 1_555 1_555
O2 H4 0.824 1_555 1_555
H5 O2 0.812 1_555 1_555
H6 O2 0.814 1_555 1_555
N1 C1 1.330 1_555 1_555
N2 C9 1.377 1_555 1_555
N3 C16 1.157 1_555 1_555
N4 C17 1.162 1_555 1_555
N5 C18 1.153 1_555 1_555
N6 C19 1.162 1_555 1_555
N7 C20 1.160 1_555 1_555
N8 C21 1.162 1_555 1_555
C1 H7 0.950 1_555 1_555
C2 C1 1.389 1_555 1_555
H8 C2 0.950 1_555 1_555
C3 C2 1.360 1_555 1_555
H9 C3 0.950 1_555 1_555
C4 C3 1.412 1_555 1_555
C5 N1 1.380 1_555 1_555
C6 C4 1.429 1_555 1_555
H10 C6 0.950 1_555 1_555
C7 C6 1.351 1_555 1_555
H11 C7 0.950 1_555 1_555
C8 C7 1.431 1_555 1_555
C9 C5 1.440 1_555 1_555
C10 C8 1.407 1_555 1_555
H12 C10 0.950 1_555 1_555
C11 C10 1.363 1_555 1_555
H13 C11 0.950 1_555 1_555
C12 N2 1.332 1_555 1_555
H14 C12 0.950 1_555 1_555
C13 N2 1.493 1_555 1_555
H15 C13 0.990 1_555 1_555
H16 C13 0.991 1_555 1_555
C14 C13 1.509 1_555 1_555
H17 C14 0.990 1_555 1_555
H18 C14 0.990 1_555 1_555
C15 N1 1.496 1_555 1_555
H19 C15 0.990 1_555 1_555
H20 C15 0.990 1_555 1_555
C17 Fe1 1.922 1_555 1_555
C18 Fe1 1.870 1_555 1_555
C19 Fe1 1.886 1_555 1_555
C20 Fe1 1.918 1_555 1_555
C21 Fe1 1.921 1_555 1_555
C4 C5 1.405 1_555 1_555
C8 C9 1.407 1_555 1_555
C11 C12 1.390 1_555 1_555
C14 C15 1.514 1_555 1_555
#END

data_CSD_CIF_IVAYIN
_audit_creation_date 2004-08-04
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD IVAYIN
_database_code_depnum_ccdc_archive 'CCDC 222523'
_chemical_formula_sum 'C21 H43 B22 Br12 O16 P1'
_chemical_formula_moiety
;
2(C1 H6 B11 Br6 O5 1-),C19 H18 P1 1+,H3 O1 1+,5(H2 O1)
;
_journal_coden_Cambridge 182
_journal_year 2004
_journal_page_first 708
_journal_name_full 'Chem.Commun. '
loop_
_publ_author_name
"D.J.Stasko"
"K.J.Perzynski"
"M.A.Wasil"
_chemical_name_systematic
;
Methyltriphenylphosphonium oxonium 
bis(7,8,9,10,11,12-hexabromo-2,3,4,5,6-pentahydroxy-closo-carbadodecaborate(1)
) pentahydrate
;
_chemical_melting_point 358.15
_cell_volume   2780.310
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 2.125
_exptl_special_details
;
Melts with decomposition.
moisture-sensitive

;
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0299
_refine_ls_wR_factor_gt 0.0299
_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 9.4151(4)
_cell_length_b 15.5563(7)
_cell_length_c 19.8434(9)
_cell_angle_alpha 99.342(1)
_cell_angle_beta 102.012(1)
_cell_angle_gamma 95.394(1)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
Br 1.21
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
B1 B 0.6516(5) 0.3211(3) 0.1564(2)
C1 C 0.8485(4) 0.8579(2) 0.05153(19)
H1 H 0.81510 0.85340 -0.00660
B2 B 0.5464(4) 0.2198(3) 0.1652(2)
B3 B 0.3580(4) 0.2376(3) 0.1585(2)
B4 B 0.3434(4) 0.3477(3) 0.1426(2)
B5 B 0.5239(4) 0.4000(3) 0.1423(2)
B6 B 0.6529(4) 0.2952(3) 0.2409(2)
B7 B 0.4751(5) 0.2447(3) 0.2422(2)
B8 B 0.3502(4) 0.3239(3) 0.2278(2)
B9 B 0.4516(5) 0.4225(3) 0.2182(2)
B10 B 0.6402(4) 0.4048(3) 0.2265(2)
B11 B 0.5329(4) 0.3583(3) 0.2798(2)
O1 O 0.5740(3) 0.13841(18) 0.13323(13)
H2 H 0.63190 0.11720 0.16240
O2 O 0.2229(3) 0.36088(18) 0.09283(12)
H3 H 0.16580 0.38790 0.11320
O3 O 0.2435(3) 0.17181(18) 0.12192(13)
H4 H 0.23830 0.13140 0.14510
O4 O 0.5292(3) 0.45827(18) 0.09577(13)
H5 H 0.61640 0.47090 0.09310
O5 O 0.7638(3) 0.32025(18) 0.12031(14)
H6 H 0.78950 0.26980 0.11480
Br1 Br 1.28956(4) 0.90056(3) 0.203038(19)
Br2 Br 0.58033(4) 0.39919(3) 0.381158(19)
Br3 Br 1.05506(4) 0.67480(3) 0.18834(2)
Br4 Br 0.66676(4) 0.97563(3) 0.236148(19)
Br5 Br 0.66605(4) 0.71918(3) 0.20655(2)
Br6 Br 1.04632(4) 1.08109(3) 0.233860(19)
C2 C 0.4691(4) 0.2878(3) 0.11233(19)
H7 H 0.44730 0.26320 0.05440
B12 B 0.8210(4) 0.7621(3) 0.0829(2)
B13 B 0.7082(5) 0.8496(3) 0.0970(2)
B14 B 0.8220(4) 0.9523(3) 0.1048(2)
B15 B 1.0040(4) 0.9296(3) 0.0960(2)
B16 B 1.0034(4) 0.8120(3) 0.0830(2)
B17 B 0.9685(4) 0.7762(3) 0.1587(2)
B18 B 0.7882(4) 0.7979(3) 0.1673(2)
B19 B 0.7876(4) 0.9142(3) 0.1812(2)
B20 B 0.9656(4) 0.9640(3) 0.1803(2)
B21 B 1.0775(4) 0.8788(3) 0.1666(2)
B22 B 0.9467(4) 0.8698(3) 0.2192(2)
Br7 Br 1.00611(4) 0.87770(3) 0.320611(19)
Br8 Br 0.44719(4) 0.15343(3) 0.296343(19)
Br9 Br 0.17358(4) 0.32627(3) 0.264514(19)
Br10 Br 0.79987(4) 0.50057(3) 0.26447(2)
Br11 Br 0.82794(4) 0.26048(3) 0.29658(2)
Br12 Br 0.39096(4) 0.53737(3) 0.24590(2)
O6 O 0.7674(3) 1.02436(17) 0.07889(13)
H8 H 0.70320 1.00630 0.04170
O7 O 1.0822(3) 0.97950(17) 0.06033(13)
H9 H 1.12120 1.02730 0.08690
O8 O 1.0827(3) 0.76873(18) 0.03830(13)
H10 H 1.07520 0.79100 0.00210
O9 O 0.7574(3) 0.68160(17) 0.03991(13)
H11 H 0.78440 0.67730 0.00190
O10 O 0.5613(3) 0.83721(18) 0.05987(13)
H12 H 0.52370 0.88330 0.06920
P1 P 0.58925(12) 0.24068(8) 0.57579(5)
C3 C 0.6573(4) 0.1508(3) 0.5275(2)
C4 C 0.6713(4) 0.0724(3) 0.5523(2)
H13 H 0.64590 0.06560 0.59520
C5 C 0.7227(4) 0.0042(3) 0.5138(2)
H14 H 0.73280 -0.04920 0.53050
C6 C 0.7589(5) 0.0137(3) 0.4517(2)
H15 H 0.79490 -0.03310 0.42600
C7 C 0.7436(5) 0.0907(3) 0.4262(2)
H16 H 0.76700 0.09610 0.38260
C8 C 0.6935(4) 0.1606(3) 0.4643(2)
H17 H 0.68430 0.21400 0.44740
C9 C 0.6949(4) 0.3412(3) 0.5718(2)
C10 C 0.8451(5) 0.3420(3) 0.5791(2)
H18 H 0.88860 0.29030 0.58500
C11 C 0.9315(5) 0.4191(4) 0.5776(3)
H19 H 1.03390 0.41960 0.58170
C12 C 0.8690(5) 0.4947(3) 0.5703(2)
H20 H 0.92830 0.54730 0.56970
C13 C 0.7203(5) 0.4938(3) 0.5639(2)
H21 H 0.67760 0.54600 0.55860
C14 C 0.6313(4) 0.4172(3) 0.5651(2)
H22 H 0.52900 0.41720 0.56140
C15 C 0.3987(4) 0.2415(3) 0.5386(2)
C16 C 0.3552(4) 0.2467(3) 0.4677(2)
H23 H 0.42710 0.25290 0.44090
C17 C 0.2090(4) 0.2428(3) 0.4362(2)
H24 H 0.18010 0.24760 0.38830
C18 C 0.1050(5) 0.2321(4) 0.4753(3)
H25 H 0.00400 0.22910 0.45390
C19 C 0.1467(5) 0.2255(4) 0.5452(3)
H26 H 0.07430 0.21700 0.57130
C20 C 0.2932(5) 0.2311(4) 0.5772(2)
H27 H 0.32170 0.22790 0.62540
C21 C 0.6099(5) 0.2271(3) 0.6652(2)
H28 H 0.57680 0.27690 0.69200
H29 H 0.71320 0.22450 0.68560
H30 H 0.55090 0.17240 0.66690
O11 O 0.3205(3) 0.5535(2) 0.06465(16)
H31 H 0.394(4) 0.526(3) 0.081(2)
H32 H 0.335(5) 0.6101(14) 0.067(2)
H33 H 0.274(4) 0.529(3) 0.0217(13)
O12 O 0.3469(3) 0.7175(2) 0.08408(18)
H34 H 0.269(4) 0.742(3) 0.074(3)
H35 H 0.343(5) 0.709(4) 0.0387(12)
O13 O 0.2192(3) 0.48195(19) -0.06530(15)
H36 H 0.215(5) 0.4263(14) -0.068(2)
H37 H 0.139(3) 0.501(3) -0.085(2)
O14 O 0.9210(3) 0.18626(19) 0.08700(15)
H38 H 1.000(3) 0.191(3) 0.107(2)
H39 H 0.884(4) 0.1399(17) 0.085(2)
O15 O 0.6102(3) 0.0162(2) 0.94665(15)
H40 H 0.664(4) 0.026(3) 0.926(2)
H41 H 0.554(4) -0.021(2) 0.925(2)
O16 O 1.0067(3) 0.4424(2) 0.13659(15)
H42 H 0.944(4) 0.413(3) 0.142(2)
H43 H 1.039(5) 0.470(3) 0.1728(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
B1 B2 1.834 1_555 1_555
C1 H1 1.119 1_555 1_555
B2 B3 1.802 1_555 1_555
B3 B4 1.804 1_555 1_555
B4 B5 1.815 1_555 1_555
B5 B1 1.811 1_555 1_555
B6 B1 1.785 1_555 1_555
B7 B2 1.794 1_555 1_555
B8 B3 1.778 1_555 1_555
B9 B4 1.793 1_555 1_555
B10 B1 1.773 1_555 1_555
B11 B6 1.778 1_555 1_555
O1 B2 1.394 1_555 1_555
H2 O1 0.840 1_555 1_555
O2 B4 1.396 1_555 1_555
H3 O2 0.841 1_555 1_555
O3 B3 1.401 1_555 1_555
H4 O3 0.841 1_555 1_555
O4 B5 1.400 1_555 1_555
H5 O4 0.841 1_555 1_555
O5 B1 1.394 1_555 1_555
H6 O5 0.840 1_555 1_555
Br1 B21 1.954 1_555 1_555
Br2 B11 1.951 1_555 1_555
Br3 B17 1.960 1_555 1_555
Br4 B19 1.944 1_555 1_555
Br5 B18 1.961 1_555 1_555
Br6 B20 1.949 1_555 1_555
C2 B1 1.745 1_555 1_555
H7 C2 1.120 1_555 1_555
B12 C1 1.724 1_555 1_555
B13 C1 1.754 1_555 1_555
B14 C1 1.735 1_555 1_555
B15 C1 1.733 1_555 1_555
B16 C1 1.729 1_555 1_555
B17 B12 1.790 1_555 1_555
B18 B12 1.776 1_555 1_555
B19 B13 1.776 1_555 1_555
B20 B14 1.769 1_555 1_555
B21 B15 1.768 1_555 1_555
B22 B17 1.787 1_555 1_555
Br7 B22 1.953 1_555 1_555
Br8 B7 1.945 1_555 1_555
Br9 B8 1.950 1_555 1_555
Br10 B10 1.947 1_555 1_555
Br11 B6 1.957 1_555 1_555
Br12 B9 1.956 1_555 1_555
O6 B14 1.404 1_555 1_555
H8 O6 0.839 1_555 1_555
O7 B15 1.391 1_555 1_555
H9 O7 0.841 1_555 1_555
O8 B16 1.405 1_555 1_555
H10 O8 0.840 1_555 1_555
O9 B12 1.398 1_555 1_555
H11 O9 0.839 1_555 1_555
O10 B13 1.404 1_555 1_555
H12 O10 0.840 1_555 1_555
P1 C3 1.809 1_555 1_555
C3 C4 1.395 1_555 1_555
C4 H13 0.950 1_555 1_555
C5 C4 1.390 1_555 1_555
H14 C5 0.949 1_555 1_555
C6 C5 1.371 1_555 1_555
H15 C6 0.950 1_555 1_555
C7 C6 1.382 1_555 1_555
H16 C7 0.951 1_555 1_555
C8 C3 1.394 1_555 1_555
H17 C8 0.950 1_555 1_555
C9 P1 1.795 1_555 1_555
C10 C9 1.390 1_555 1_555
H18 C10 0.949 1_555 1_555
C11 C10 1.393 1_555 1_555
H19 C11 0.950 1_555 1_555
C12 C11 1.379 1_555 1_555
H20 C12 0.949 1_555 1_555
C13 C12 1.378 1_555 1_555
H21 C13 0.951 1_555 1_555
C14 C9 1.387 1_555 1_555
H22 C14 0.951 1_555 1_555
C15 P1 1.794 1_555 1_555
C16 C15 1.399 1_555 1_555
H23 C16 0.951 1_555 1_555
C17 C16 1.379 1_555 1_555
H24 C17 0.950 1_555 1_555
C18 C17 1.384 1_555 1_555
H25 C18 0.951 1_555 1_555
C19 C18 1.384 1_555 1_555
H26 C19 0.950 1_555 1_555
C20 C15 1.388 1_555 1_555
H27 C20 0.949 1_555 1_555
C21 P1 1.793 1_555 1_555
H28 C21 0.980 1_555 1_555
H29 C21 0.980 1_555 1_555
H30 C21 0.981 1_555 1_555
O11 H31 0.880 1_555 1_555
H32 O11 0.870 1_555 1_555
H33 O11 0.878 1_555 1_555
O12 H34 0.860 1_555 1_555
H35 O12 0.881 1_555 1_555
O13 H36 0.855 1_555 1_555
H37 O13 0.876 1_555 1_555
O14 H38 0.757 1_555 1_555
H39 O14 0.762 1_555 1_555
O15 H40 0.735 1_555 1_555
H41 O15 0.753 1_555 1_555
O16 H42 0.749 1_555 1_555
H43 O16 0.760 1_555 1_555
B2 B6 1.794 1_555 1_555
B2 C2 1.714 1_555 1_555
B3 B7 1.772 1_555 1_555
B3 C2 1.738 1_555 1_555
B4 B8 1.778 1_555 1_555
B4 C2 1.718 1_555 1_555
B5 B10 1.783 1_555 1_555
B5 B9 1.776 1_555 1_555
B5 C2 1.741 1_555 1_555
B6 B10 1.785 1_555 1_555
B6 B7 1.788 1_555 1_555
B7 B8 1.797 1_555 1_555
B7 B11 1.788 1_555 1_555
B8 B9 1.788 1_555 1_555
B8 B11 1.794 1_555 1_555
B9 B10 1.800 1_555 1_555
B9 B11 1.797 1_555 1_555
B10 B11 1.794 1_555 1_555
B12 B13 1.825 1_555 1_555
B12 B16 1.816 1_555 1_555
B13 B18 1.789 1_555 1_555
B13 B14 1.804 1_555 1_555
B14 B19 1.793 1_555 1_555
B14 B15 1.819 1_555 1_555
B15 B20 1.792 1_555 1_555
B15 B16 1.805 1_555 1_555
B16 B17 1.766 1_555 1_555
B16 B21 1.772 1_555 1_555
B17 B18 1.798 1_555 1_555
B17 B21 1.780 1_555 1_555
B18 B19 1.786 1_555 1_555
B18 B22 1.792 1_555 1_555
B19 B22 1.784 1_555 1_555
B19 B20 1.784 1_555 1_555
B20 B21 1.790 1_555 1_555
B20 B22 1.775 1_555 1_555
B21 B22 1.782 1_555 1_555
C7 C8 1.398 1_555 1_555
C13 C14 1.397 1_555 1_555
C19 C20 1.381 1_555 1_555
#END

data_CSD_CIF_JAGLOS
_audit_creation_date 1989-08-09
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD JAGLOS
_chemical_formula_sum 'C14 H22 O8 S1'
_chemical_formula_moiety
;
C14 H19 O7 S1 1-,H3 O1 1+
;
_journal_coden_Cambridge 4
_journal_volume 111
_journal_year 1989
_journal_page_first 700
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"J.van Eerden"
"M.Skowronska-Ptasinska"
"P.D.J.Grootenhuis"
"S.Harkema"
"D.N.Reinhoudt"
_chemical_name_systematic
;
Hydronium 2-sulfonato-1,3-xylyl-15-crown-4
;
_chemical_melting_point 357.15
_cell_volume   1614.984
_exptl_crystal_density_diffrn 1.44
_exptl_special_details
;
Melting point range 357.15-361.15K

;
_diffrn_ambient_temperature 167
#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 9.636(2)
_cell_length_b 16.380(7)
_cell_length_c 10.269(2)
_cell_angle_alpha 90
_cell_angle_beta 94.87(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
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
C1 C 0.4653(3) 0.1893(2) 0.2128(3)
C2 C 0.4087(4) 0.1984(3) 0.3334(3)
C3 C 0.4462(4) 0.1467(3) 0.4537(4)
O1 O 0.3247(3) 0.1206(2) 0.5123(2)
C4 C 0.2772(5) 0.0414(3) 0.4731(4)
C5 C 0.1385(4) 0.0426(3) 0.3956(4)
O2 O 0.1527(3) 0.0782(2) 0.2722(2)
C6 C 0.0316(4) 0.0686(3) 0.1868(4)
C7 C 0.0415(4) 0.1205(3) 0.0708(4)
O3 O 0.1518(3) 0.0937(2) -0.0033(3)
C8 C 0.1680(4) 0.1501(3) -0.1081(4)
C9 C 0.2999(4) 0.1360(3) -0.1661(4)
O4 O 0.4216(3) 0.1427(2) -0.0796(2)
C10 C 0.4537(4) 0.2243(3) -0.0338(4)
C11 C 0.4147(3) 0.2368(2) 0.1041(4)
C12 C 0.3167(4) 0.2962(3) 0.1233(4)
C13 C 0.2664(4) 0.3091(3) 0.2442(4)
C14 C 0.3113(4) 0.2594(3) 0.3464(4)
S1 S 0.60499(9) 0.11838(6) 0.20785(9)
O5 O 0.6682(2) 0.1277(2) 0.0843(2)
O6 O 0.7012(2) 0.1363(2) 0.3191(2)
O7 O 0.5425(3) 0.0369(2) 0.2177(2)
O8 O 0.1710(2) 0.4836(2) 0.4118(2)
H1 H 0.501(3) 0.100(2) 0.441(3)
H2 H 0.497(4) 0.174(3) 0.515(4)
H3 H 0.268(4) 0.012(3) 0.544(4)
H4 H 0.349(3) 0.013(2) 0.417(3)
H5 H 0.068(5) 0.070(3) 0.445(5)
H6 H 0.106(4) -0.019(3) 0.385(4)
H7 H 0.024(4) 0.013(3) 0.159(4)
H8 H -0.057(5) 0.083(3) 0.231(5)
H9 H -0.043(4) 0.117(3) 0.009(4)
H10 H 0.063(4) 0.175(3) 0.102(4)
H11 H 0.083(4) 0.138(2) -0.178(4)
H12 H 0.183(4) 0.217(3) -0.077(4)
H13 H 0.300(4) 0.171(3) -0.239(4)
H14 H 0.251(5) 0.077(3) -0.183(5)
H15 H 0.549(4) 0.229(3) -0.036(3)
H16 H 0.394(4) 0.265(3) -0.093(4)
H17 H 0.290(4) 0.329(2) 0.052(4)
H18 H 0.192(4) 0.346(3) 0.256(4)
H19 H 0.273(3) 0.269(2) 0.431(3)
H20 H 0.255(6) 0.524(4) 0.448(6)
H21 H 0.159(4) 0.451(3) 0.475(4)
H22 H 0.091(4) 0.506(3) 0.379(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 1.403 1_555 1_555
C2 C3 1.516 1_555 1_555
C3 O1 1.427 1_555 1_555
O1 C4 1.422 1_555 1_555
C4 C5 1.496 1_555 1_555
C5 O2 1.412 1_555 1_555
O2 C6 1.408 1_555 1_555
C6 C7 1.473 1_555 1_555
C7 O3 1.428 1_555 1_555
O3 C8 1.437 1_555 1_555
C8 C9 1.467 1_555 1_555
C9 O4 1.414 1_555 1_555
O4 C10 1.442 1_555 1_555
C10 C11 1.510 1_555 1_555
C11 C1 1.413 1_555 1_555
C12 C11 1.382 1_555 1_555
C13 C12 1.387 1_555 1_555
C14 C2 1.385 1_555 1_555
S1 C1 1.782 1_555 1_555
O5 S1 1.461 1_555 1_555
O6 S1 1.439 1_555 1_555
O7 S1 1.471 1_555 1_555
O8 H20 1.086 1_555 1_555
H1 C3 0.945 1_555 1_555
H2 C3 0.885 1_555 1_555
H3 C4 0.884 1_555 1_555
H4 C4 1.046 1_555 1_555
H5 C5 0.989 1_555 1_555
H6 C5 1.059 1_555 1_555
H7 C6 0.955 1_555 1_555
H8 C6 1.028 1_555 1_555
H9 C7 0.991 1_555 1_555
H10 C7 0.965 1_555 1_555
H11 C8 1.061 1_555 1_555
H12 C8 1.147 1_555 1_555
H13 C9 0.943 1_555 1_555
H14 C9 1.083 1_555 1_555
H15 C10 0.924 1_555 1_555
H16 C10 1.042 1_555 1_555
H17 C12 0.927 1_555 1_555
H18 C13 0.953 1_555 1_555
H19 C14 0.985 1_555 1_555
H21 O8 0.856 1_555 1_555
H22 O8 0.893 1_555 1_555
C13 C14 1.369 1_555 1_555
#END

data_CSD_CIF_JOTQOY02
_audit_creation_date 2002-03-22
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD JOTQOY02
_database_code_depnum_ccdc_archive 'CCDC 173091'
_chemical_formula_sum 'C10 H27 Au1 Cl4 O8'
_chemical_formula_moiety
;
C10 H20 O5,Au1 Cl4 1-,H3 O1 1+,2(H2 O1)
;
_journal_coden_Cambridge 440
_journal_volume 25
_journal_year 2001
_journal_page_first 1475
_journal_name_full 'New J.Chem. '
loop_
_publ_author_name
"M.Calleja"
"S.A.Mason"
"P.D.Prince"
"J.W.Steed"
"C.Wilkinson"
_chemical_name_systematic
;
(15-Crown-5) tetrachloroaurate(iii) oxonium dihydrate
;
_cell_volume   2012.875
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 2.026
_exptl_crystal_description 'needle'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0358
_refine_ls_wR_factor_gt 0.0358
_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 7.9441(7)
_cell_length_b 18.6964(16)
_cell_length_c 13.9886(10)
_cell_angle_alpha 90
_cell_angle_beta 104.347(3)
_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 0.99
O 0.73
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Au1 Au 0.75005(2) 0.505952(9) 0.750363(13)
Cl1 Cl 0.81798(17) 0.56227(7) 0.62061(10)
O1 O 1.1572(4) 0.17769(16) 0.6235(2)
C1 C 1.1107(7) 0.2082(2) 0.5273(3)
H1 H 0.98910 0.19580 0.49430
H2 H 1.18700 0.18920 0.48710
Cl2 Cl 0.55463(16) 0.43516(6) 0.64355(9)
O2 O 0.9995(4) 0.31412(16) 0.5827(2)
C2 C 1.1301(6) 0.2877(2) 0.5365(4)
H3 H 1.24730 0.30010 0.57700
H4 H 1.11520 0.30960 0.47050
Cl3 Cl 0.68019(18) 0.44992(7) 0.88063(9)
O3 O 1.0386(4) 0.37079(16) 0.7755(2)
C3 C 1.0095(6) 0.3891(2) 0.6043(3)
H5 H 0.89080 0.40810 0.59770
H6 H 1.06030 0.41420 0.55570
Cl4 Cl 0.94473(17) 0.57534(7) 0.85681(10)
O4 O 1.1445(4) 0.25309(16) 0.9013(2)
C4 C 1.1177(6) 0.4044(2) 0.7063(3)
H7 H 1.23690 0.38570 0.71390
H8 H 1.12520 0.45670 0.71800
O5 O 1.0669(4) 0.12795(16) 0.7894(2)
C5 C 1.1374(6) 0.3788(2) 0.8755(3)
H9 H 1.11170 0.42560 0.90180
H10 H 1.26320 0.37680 0.87870
O6 O 0.3771(5) 0.2431(2) 0.7827(3)
C6 C 1.0894(6) 0.3193(2) 0.9358(3)
H11 H 1.14730 0.32620 1.00640
H12 H 0.96220 0.31870 0.92830
O7 O 0.8566(5) 0.2277(2) 0.6904(3)
C7 C 1.0776(6) 0.1912(2) 0.9382(3)
H13 H 0.94900 0.19270 0.92040
H14 H 1.11840 0.18960 1.01100
O8 O 0.6858(5) 0.2861(2) 0.7899(3)
C8 C 1.1392(6) 0.1259(3) 0.8942(3)
H15 H 1.26770 0.12550 0.90900
H16 H 1.10060 0.08210 0.92250
C9 C 1.1588(6) 0.0836(2) 0.7353(3)
H17 H 1.13030 0.03270 0.74260
H18 H 1.28570 0.09000 0.76120
C10 C 1.1057(6) 0.1049(2) 0.6289(3)
H19 H 1.16350 0.07400 0.58910
H20 H 0.97830 0.10010 0.60320
H21 H 0.907(8) 0.259(3) 0.670(4)
H22 H 0.683(6) 0.324(3) 0.783(4)
H23 H 0.758(10) 0.259(5) 0.744(6)
H24 H 0.906(9) 0.200(4) 0.717(5)
H25 H 0.588(10) 0.270(4) 0.790(5)
H26 H 0.323(10) 0.247(3) 0.813(5)
H27 H 0.315(11) 0.224(4) 0.738(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
Au1 Cl1 2.276 1_555 1_555
O1 C1 1.424 1_555 1_555
C1 H1 0.989 1_555 1_555
H2 C1 0.989 1_555 1_555
Cl2 Au1 2.290 1_555 1_555
O2 C2 1.439 1_555 1_555
C2 C1 1.497 1_555 1_555
H3 C2 0.990 1_555 1_555
H4 C2 0.990 1_555 1_555
Cl3 Au1 2.286 1_555 1_555
O3 C4 1.424 1_555 1_555
C3 O2 1.432 1_555 1_555
H5 C3 0.990 1_555 1_555
H6 C3 0.991 1_555 1_555
Cl4 Au1 2.270 1_555 1_555
O4 C6 1.436 1_555 1_555
C4 C3 1.500 1_555 1_555
H7 C4 0.990 1_555 1_555
H8 C4 0.991 1_555 1_555
O5 C8 1.436 1_555 1_555
C5 O3 1.432 1_555 1_555
H9 C5 0.990 1_555 1_555
H10 C5 0.990 1_555 1_555
O6 H26 0.678 1_555 1_555
C6 C5 1.501 1_555 1_555
H11 C6 0.989 1_555 1_555
H12 C6 0.990 1_555 1_555
O7 H21 0.801 1_555 1_555
C7 O4 1.423 1_555 1_555
H13 C7 0.990 1_555 1_555
H14 C7 0.990 1_555 1_555
O8 H22 0.715 1_555 1_555
C8 C7 1.503 1_555 1_555
H15 C8 0.990 1_555 1_555
H16 C8 0.991 1_555 1_555
C9 O5 1.438 1_555 1_555
H17 C9 0.989 1_555 1_555
H18 C9 0.990 1_555 1_555
C10 O1 1.428 1_555 1_555
H19 C10 0.991 1_555 1_555
H20 C10 0.991 1_555 1_555
H23 O8 1.086 1_555 1_555
H24 O7 0.699 1_555 1_555
H25 O8 0.834 1_555 1_555
H27 O6 0.780 1_555 1_555
C9 C10 1.497 1_555 1_555
#END

data_CSD_CIF_KIPDOE
_audit_creation_date 2013-09-11
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD KIPDOE
_database_code_depnum_ccdc_archive 'CCDC 960451'
_chemical_formula_sum 'C22 H30 B1 N1 O15'
_chemical_formula_moiety
;
C12 H11 B1 O14 2-,C10 H16 N1 1+,H3 O1 1+
;
_journal_coden_Cambridge 233
_journal_year 2013
_journal_page_first 600
_journal_name_full 'Zh.Neorg.Khim.(Russ.)(Russ.J.Inorg.Chem.) '
loop_
_publ_author_name
"I.I.Zviedre"
"S.V.Belyakov"
_chemical_name_systematic
;
Oxonium N,N,N-trimethyl(phenyl)methanaminium 
(2-oxy-1,3-dicarboxypropane-2-carboxylato)-(2-oxy-3-carboxypropane-1,2-dicarbo
xylato)-borate
;
_cell_volume   1279.413
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.452
_exptl_crystal_description 'Prism'
_diffrn_ambient_temperature 193
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0485
_refine_ls_wR_factor_gt 0.0485
_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 10.0832(2)
_cell_length_b 11.1232(3)
_cell_length_c 11.9617(3)
_cell_angle_alpha 84.8738(9)
_cell_angle_beta 73.5197(9)
_cell_angle_gamma 85.5496(12)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
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 0.66173(12) 0.36275(10) 0.7204(1)
O2 O 0.56804(12) 0.21332(10) 0.86534(10)
O3 O 0.81983(12) 0.23039(10) 0.80459(10)
O4 O 0.66507(13) 0.14699(12) 1.08188(12)
O5 O 0.77944(14) -0.03266(11) 1.04831(12)
H1 H 0.709(3) -0.061(2) 1.096(2)
O6 O 0.68142(12) 0.37825(10) 0.91762(11)
O7 O 1.13783(15) 0.36095(15) 0.63643(13)
O8 O 0.96008(15) 0.47784(12) 0.73451(13)
O9 O 0.50216(15) 0.15910(13) 0.48773(13)
H2 H 0.459(2) 0.093(2) 0.472(2)
O10 O 0.61197(15) 0.01399(12) 0.57544(12)
O11 O 0.40933(13) 0.14983(12) 0.78806(12)
O12 O 0.81353(14) 0.40418(12) 1.03568(12)
O13 O 0.35115(15) 0.43600(13) 0.82405(12)
H3 H 0.309(3) 0.487(3) 0.866(3)
O14 O 0.3671(2) 0.57594(14) 0.67780(15)
C1 C 1.03222(17) 0.29865(16) 0.83331(16)
H4 H 1.09520 0.22980 0.80640
H5 H 1.06310 0.33820 0.89380
C2 C 1.03829(18) 0.38910(16) 0.73098(16)
C3 C 0.90201(17) 0.14007(15) 0.96619(16)
H6 H 0.96230 0.07740 0.91460
H7 H 0.94300 0.15970 1.02540
C4 C 0.76835(17) 0.08782(15) 1.03679(15)
C5 C 0.66387(18) 0.21924(16) 0.58051(16)
H8 H 0.74040 0.17630 0.60780
H9 H 0.69930 0.26970 0.51070
C6 C 0.46933(18) 0.37963(16) 0.63368(15)
H10 H 0.39900 0.32980 0.61780
H11 H 0.52060 0.41540 0.55630
C7 C 0.39212(18) 0.47473(16) 0.71326(16)
C8 C 0.50496(17) 0.21252(14) 0.78409(14)
C9 C 0.88549(16) 0.25473(14) 0.88976(14)
C10 C 0.79035(17) 0.35343(15) 0.95756(15)
C11 C 0.57296(16) 0.29676(14) 0.67893(14)
C12 C 0.58864(19) 0.12162(16) 0.54775(16)
B1 B 0.68694(19) 0.29761(16) 0.82435(16)
H12 H 1.146(2) 0.453(2) 0.553(2)
O15 O 1.1520(2) 0.5081(2) 0.45521(18)
H13 H 1.10910 0.51060 0.39030
H14 H 1.24130 0.54120 0.42730
N1 N 0.71084(16) -0.23920(14) 0.80903(15)
C13 C 1.0611(2) -0.22445(18) 0.71991(17)
H15 H 1.05690 -0.31590 0.74430
C14 C 0.94662(19) -0.16485(17) 0.69126(16)
C15 C 1.0629(2) 0.02140(19) 0.6563(2)
H16 H 1.06280 0.10940 0.62260
C16 C 1.1744(2) -0.1606(2) 0.71781(18)
H17 H 1.25530 -0.20520 0.72790
C17 C 0.7663(2) -0.2955(2) 0.9057(2)
H18 H 0.83750 -0.24770 0.91440
H19 H 0.80430 -0.37560 0.88740
H20 H 0.69290 -0.29980 0.97730
C18 C 0.5994(2) -0.3152(2) 0.7961(3)
H21 H 0.56290 -0.27950 0.73420
H22 H 0.52650 -0.31940 0.86790
H23 H 0.63780 -0.39520 0.77810
C19 C 0.6498(2) -0.11531(17) 0.83913(19)
H24 H 0.61350 -0.07790 0.77770
H25 H 0.71980 -0.06700 0.84930
H26 H 0.57640 -0.12190 0.91050
C20 C 0.8243(2) -0.23462(18) 0.69308(17)
H27 H 0.77620 -0.19280 0.63980
H28 H 0.85110 -0.31470 0.67820
C21 C 1.1748(2) -0.0378(2) 0.68769(18)
H29 H 1.25930 -0.00020 0.68860
C22 C 0.9491(2) -0.04224(18) 0.65759(19)
H30 H 0.87120 -0.00300 0.63590
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 C11 1.416 1_555 1_555
O2 C8 1.305 1_555 1_555
O3 C9 1.418 1_555 1_555
O4 C4 1.203 1_555 1_555
O5 H1 0.838 1_555 1_555
O6 C10 1.318 1_555 1_555
O7 C2 1.325 1_555 1_555
O8 C2 1.211 1_555 1_555
O9 H2 0.941 1_555 1_555
O10 C12 1.236 1_555 1_555
O11 C8 1.221 1_555 1_555
O12 C10 1.219 1_555 1_555
O13 H3 0.804 1_555 1_555
O14 C7 1.201 1_555 1_555
C1 H4 0.973 1_555 1_555
H5 C1 1.010 1_555 1_555
C2 C1 1.504 1_555 1_555
C3 H6 1.017 1_555 1_555
H7 C3 0.963 1_555 1_555
C4 O5 1.334 1_555 1_555
C5 H8 0.994 1_555 1_555
H9 C5 0.958 1_555 1_555
C6 H10 1.001 1_555 1_555
H11 C6 0.988 1_555 1_555
C7 O13 1.314 1_555 1_555
C8 C11 1.526 1_555 1_555
C9 C1 1.539 1_555 1_555
C10 C9 1.529 1_555 1_555
C11 C5 1.554 1_555 1_555
C12 O9 1.302 1_555 1_555
B1 O1 1.458 1_555 1_555
H12 O15 1.259 1_555 1_555
O15 H13 0.988 1_555 1_555
H14 O15 0.957 1_555 1_555
N1 C17 1.492 1_555 1_555
C13 H15 1.034 1_555 1_555
C14 C13 1.398 1_555 1_555
C15 H16 1.025 1_555 1_555
C16 C13 1.384 1_555 1_555
H17 C16 0.953 1_555 1_555
C17 H18 0.959 1_555 1_555
H19 C17 0.961 1_555 1_555
H20 C17 0.960 1_555 1_555
C18 N1 1.507 1_555 1_555
H21 C18 0.960 1_555 1_555
H22 C18 0.959 1_555 1_555
H23 C18 0.960 1_555 1_555
C19 N1 1.496 1_555 1_555
H24 C19 0.960 1_555 1_555
H25 C19 0.960 1_555 1_555
H26 C19 0.960 1_555 1_555
C20 N1 1.527 1_555 1_555
H27 C20 0.972 1_555 1_555
H28 C20 0.928 1_555 1_555
C21 C15 1.389 1_555 1_555
H29 C21 0.981 1_555 1_555
C22 C14 1.387 1_555 1_555
H30 C22 0.958 1_555 1_555
O2 B1 1.522 1_555 1_555
O3 B1 1.451 1_555 1_555
O6 B1 1.479 1_555 1_555
C3 C4 1.502 1_555 1_555
C3 C9 1.528 1_555 1_555
C5 C12 1.510 1_555 1_555
C6 C7 1.504 1_555 1_555
C6 C11 1.522 1_555 1_555
C14 C20 1.501 1_555 1_555
C15 C22 1.390 1_555 1_555
C16 C21 1.381 1_555 1_555
#END

data_CSD_CIF_LAPVIH
_audit_creation_date 1994-02-02
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD LAPVIH
_chemical_formula_sum 'C6 H21 Cl2 Co1 N4 O6'
_chemical_formula_moiety
;
C6 H16 Co1 N4 O4 1+,H3 O1 1+,2(Cl1 1-),H2 O1
;
_journal_coden_Cambridge 580
_journal_volume 12
_journal_year 1993
_journal_page_first 1157
_journal_name_full 'Polyhedron '
loop_
_publ_author_name
"I.Bernal"
"Jiwen Cai"
"J.Myrczek"
_chemical_name_systematic
;
Hydronium bis(ethylenediamine)-(oxalato)-cobalt dichloride monohydrate
;
_cell_volume   1500.847
_exptl_crystal_colour 'reddish-orange'
_exptl_crystal_density_diffrn 1.66
_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 0.0449
_refine_ls_wR_factor_gt 0.0449
_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 7.397(2)
_cell_length_b 12.137(3)
_cell_length_c 17.011(3)
_cell_angle_alpha 90
_cell_angle_beta 100.66(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
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 0.28053(6) 0.20277(4) 0.30317(3)
Cl1 Cl 0.8069(1) 0.06935(9) 0.39533(8)
Cl2 Cl 0.3258(2) -0.0428(1) 0.11729(9)
O1 O 0.0922(3) 0.1663(2) 0.2137(2)
O2 O 0.2445(3) 0.0568(2) 0.3410(2)
O3 O -0.1052(4) 0.0288(2) 0.1738(2)
O4 O 0.0774(4) -0.0929(2) 0.3012(2)
N1 N 0.4714(4) 0.1463(2) 0.2497(2)
N2 N 0.3203(4) 0.3431(2) 0.2543(2)
N3 N 0.4540(4) 0.2290(2) 0.4005(2)
N4 N 0.0962(4) 0.2656(3) 0.3590(2)
C1 C 0.5622(5) 0.2378(3) 0.2140(3)
C2 C 0.4145(6) 0.3220(3) 0.1864(3)
C3 C 0.3533(6) 0.2408(4) 0.4666(3)
C4 C 0.1894(6) 0.3101(4) 0.4370(3)
C5 C 0.0260(5) 0.0696(3) 0.2198(3)
C6 C 0.1216(5) 0.0043(3) 0.2928(3)
O5 O -0.2149(5) 0.1428(3) 0.0443(2)
O6 O -0.1065(9) 0.3255(3) 0.0569(2)
H1 H -0.09370 0.11720 0.04300
H2 H -0.19130 0.11910 0.10350
H3 H -0.09370 0.38100 0.10560
H4 H -0.09570 0.35160 0.00000
H5 H -0.23840 0.32220 0.06250
H6 H 0.41800 0.09680 0.20860
H7 H 0.56050 0.10830 0.28740
H8 H 0.61240 0.21180 0.16990
H9 H 0.65730 0.26900 0.25280
H10 H 0.32940 0.29430 0.14200
H11 H 0.46790 0.38810 0.17140
H12 H 0.20540 0.37800 0.23560
H13 H 0.39450 0.38910 0.29240
H14 H 0.52090 0.29460 0.39540
H15 H 0.53680 0.16870 0.41080
H16 H 0.42890 0.27530 0.51090
H17 H 0.31590 0.17040 0.48220
H18 H 0.22650 0.38400 0.43060
H19 H 0.10790 0.30800 0.47410
H20 H 0.03220 0.32320 0.32770
H21 H 0.01140 0.21000 0.36740
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 O1 1.915 1_555 1_555
O1 C5 1.283 1_555 1_555
O2 Co1 1.920 1_555 1_555
O3 C5 1.232 1_555 1_555
O4 C6 1.239 1_555 1_555
N1 Co1 1.941 1_555 1_555
N2 Co1 1.941 1_555 1_555
N3 Co1 1.924 1_555 1_555
N4 Co1 1.955 1_555 1_555
C1 N1 1.485 1_555 1_555
C2 N2 1.477 1_555 1_555
C3 N3 1.466 1_555 1_555
C4 N4 1.480 1_555 1_555
C5 C6 1.531 1_555 1_555
C6 O2 1.276 1_555 1_555
O5 H1 0.953 1_555 1_555
O6 H3 1.058 1_555 1_555
H2 O5 1.031 1_555 1_555
H4 O6 1.035 1_555 1_555
H5 O6 0.998 1_555 1_555
H6 N1 0.951 1_555 1_555
H7 N1 0.950 1_555 1_555
H8 C1 0.950 1_555 1_555
H9 C1 0.950 1_555 1_555
H10 C2 0.951 1_555 1_555
H11 C2 0.950 1_555 1_555
H12 N2 0.950 1_555 1_555
H13 N2 0.949 1_555 1_555
H14 N3 0.950 1_555 1_555
H15 N3 0.950 1_555 1_555
H16 C3 0.949 1_555 1_555
H17 C3 0.951 1_555 1_555
H18 C4 0.950 1_555 1_555
H19 C4 0.950 1_555 1_555
H20 N4 0.950 1_555 1_555
H21 N4 0.950 1_555 1_555
C1 C2 1.506 1_555 1_555
C3 C4 1.485 1_555 1_555
#END

data_CSD_CIF_LOHQOP
_audit_creation_date 2008-12-19
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD LOHQOP
_database_code_depnum_ccdc_archive 'CCDC 712451'
_chemical_formula_sum 'C4 H15 N1 O8 P2'
_chemical_formula_moiety
;
H3 O1 1+,C4 H10 N1 O6 P2 1-,H2 O1
;
_journal_coeditor_code "IUCr FJ2162"
_journal_coden_Cambridge 1370
_journal_volume 64
_journal_year 2008
_journal_page_first o2344
_journal_name_full 'Acta Crystallogr.,Sect.E:Struct.Rep.Online '
loop_
_publ_author_name
"V.V.Bon"
"A.V.Dudko"
"A.N.Kozachkova"
"V.I.Pekhnyo"
_chemical_name_systematic
;
Oxonium ammonio(cyclopropyl)methylenebis(hydrogenphosphonate) monohydrate
;
_chemical_melting_point 493
_cell_volume   1002.745
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.769
_exptl_crystal_description 'needle'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0476
_refine_ls_wR_factor_gt 0.0476
_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 12.5054(8)
_cell_length_b 5.6169(4)
_cell_length_c 14.3296(8)
_cell_angle_alpha 90
_cell_angle_beta 94.973(4)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.69
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 0.39124(6) 1.00254(15) 0.88098(5)
P2 P 0.42829(7) 0.97159(15) 0.67003(6)
C1 C 0.4541(3) 0.8406(5) 0.7872(2)
C2 C 0.5754(3) 0.8349(6) 0.8120(2)
H1 H 0.60980 0.99510 0.80900
C3 C 0.6295(3) 0.6770(6) 0.8865(2)
H2 H 0.68970 0.74490 0.92750
H3 H 0.58430 0.56150 0.91750
C4 C 0.6466(3) 0.6358(7) 0.7858(2)
H4 H 0.61200 0.49470 0.75460
H5 H 0.71740 0.67800 0.76460
N1 N 0.4080(2) 0.5913(5) 0.7841(2)
H6 H 0.436(3) 0.499(6) 0.743(3)
H7 H 0.341(2) 0.588(6) 0.778(2)
H8 H 0.427(3) 0.513(6) 0.835(3)
O1 O 0.46292(18) 1.2100(4) 0.91003(15)
O2 O 0.38814(18) 0.8132(4) 0.95991(15)
O3 O 0.27864(18) 1.0669(4) 0.84573(15)
O4 O 0.46954(18) 1.2202(4) 0.67350(15)
O5 O 0.48317(18) 0.8051(4) 0.60598(15)
O6 O 0.30505(19) 0.9707(4) 0.64379(16)
O7 O 0.3973(2) 0.6970(5) 0.45230(18)
H9 H 0.434(3) 0.810(7) 1.000(2)
H10 H 0.282(3) 0.835(8) 0.643(3)
H11 H 0.438(3) 0.709(7) 0.411(2)
H12 H 0.378(3) 0.558(5) 0.448(3)
H13 H 0.432(3) 0.742(7) 0.522(3)
O8 O 0.1988(2) 0.7952(5) 1.0595(2)
H14 H 0.163(3) 0.679(6) 1.066(3)
H15 H 0.247(3) 0.754(7) 1.028(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 C1 1.853 1_555 1_555
P2 C1 1.836 1_555 1_555
C1 C2 1.528 1_555 1_555
C2 H1 1.000 1_555 1_555
C3 C2 1.503 1_555 1_555
H2 C3 0.990 1_555 1_555
H3 C3 0.991 1_555 1_555
C4 C2 1.497 1_555 1_555
H4 C4 0.991 1_555 1_555
H5 C4 0.989 1_555 1_555
N1 C1 1.514 1_555 1_555
H6 N1 0.880 1_555 1_555
H7 N1 0.835 1_555 1_555
H8 N1 0.867 1_555 1_555
O1 P1 1.507 1_555 1_555
O2 P1 1.555 1_555 1_555
O3 P1 1.498 1_555 1_555
O4 P2 1.488 1_555 1_555
O5 P2 1.516 1_555 1_555
O6 P2 1.554 1_555 1_555
O7 H11 0.816 1_555 1_555
H9 O2 0.776 1_555 1_555
H10 O6 0.815 1_555 1_555
H12 O7 0.818 1_555 1_555
H13 O7 1.084 1_555 1_555
O8 H14 0.801 1_555 1_555
H15 O8 0.817 1_555 1_555
C3 C4 1.495 1_555 1_555
#END

data_CSD_CIF_LUDWUE
_audit_creation_date 2015-05-14
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD LUDWUE
_database_code_depnum_ccdc_archive 'CCDC 994918'
_chemical_formula_sum 'C9 H22 N3 O9 P1'
_chemical_formula_moiety
;
C9 H15 N3 O6 P1 1-,H3 O1 1+,2(H2 O1)
;
_journal_coden_Cambridge 1860
_journal_volume 39
_journal_year 2014
_journal_page_first 1895
_journal_name_full 'Neurochem. Res. '
loop_
_publ_author_name
"L.Jorgensen"
"B.Nielsen"
"D.S.Pickering"
"A.S.Kristensen"
"Karla Frydenvang"
"U.Madsen"
"R.P.Clausen"
_chemical_name_systematic
;
Oxonium 
(S)-2-amino-3-(3-(phosphonatomethoxy)-1,5-dimethyl-1H-pyrazol-4-yl)propanoic 
acid dihydrate
;
_cell_volume   1560.380
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.478
_exptl_special_details
;
Absolute configuration

;
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 122
#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 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 9.2206(9)
_cell_length_b 9.7995(7)
_cell_length_c 17.269(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
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 0.57469(3) 0.20462(3) 0.017802(17)
O1 O 0.57355(12) 0.11157(9) -0.05176(5)
N1 N 0.92886(13) -0.06835(10) -0.03668(6)
H1 H 0.846(2) -0.097(2) -0.0220(13)
H2 H 0.937(3) 0.024(2) -0.0292(12)
O2 O 0.69842(10) 0.31389(9) 0.01085(6)
H3 H 0.784(3) 0.279(2) -0.0079(13)
O3 O 0.43665(10) 0.28178(9) 0.03472(6)
O4 O 0.75877(10) 0.04875(10) 0.09337(6)
O5 O 0.90326(12) -0.33704(10) -0.02042(8)
O6 O 1.11734(11) -0.36251(10) 0.03996(6)
H4 H 1.095(3) -0.466(3) 0.0403(13)
C1 C 1.06092(13) -0.08358(12) 0.08974(7)
H5 H 1.146(2) -0.120(2) 0.1110(12)
H6 H 1.072(2) 0.015(2) 0.0846(12)
C2 C 0.92769(14) -0.20750(12) 0.20295(7)
C3 C 0.93514(14) -0.11479(11) 0.14190(7)
C4 C 1.04727(12) -0.13848(12) 0.00664(7)
H7 H 1.129(2) -0.124(2) -0.0176(11)
N2 N 0.79635(13) -0.19283(13) 0.23611(7)
C5 C 0.61533(14) 0.10468(13) 0.10358(7)
H8 H 0.546(2) 0.031(2) 0.1023(12)
H9 H 0.621(2) 0.169(2) 0.1502(12)
C6 C 1.01383(13) -0.29058(12) 0.00661(7)
C7 C 0.79854(13) -0.05042(12) 0.14393(7)
N3 N 0.71322(13) -0.09521(12) 0.20041(7)
C8 C 0.73601(18) -0.26895(16) 0.30054(8)
H10 H 0.71650 -0.36300 0.28420
H11 H 0.64540 -0.22590 0.31740
H12 H 0.80530 -0.26940 0.34360
C9 C 1.03708(16) -0.30750(15) 0.23222(9)
H13 H 1.06060 -0.28640 0.28630
H14 H 1.12520 -0.30160 0.20070
H15 H 0.99720 -0.40000 0.22890
H16 H 0.941(2) -0.096(2) -0.1229(12)
O7 O 0.9307(2) -0.09739(18) -0.19446(8)
H17 H 0.869(3) -0.047(3) -0.2331(16)
H18 H 0.920(4) -0.1969(19) -0.1893(19)
O8 O 0.8057(3) 0.4510(2) 0.1434(1)
H19 H 0.756(4) 0.433(4) 0.1004(16)
H20 H 0.900(2) 0.446(4) 0.129(2)
O9 O 0.3705(2) 0.86212(17) 0.23334(11)
H21 H 0.325(4) 0.892(4) 0.2780(15)
H22 H 0.443(3) 0.923(3) 0.229(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 1.508 1_555 1_555
N1 H1 0.853 1_555 1_555
H2 N1 0.917 1_555 1_555
O2 P1 1.569 1_555 1_555
H3 O2 0.919 1_555 1_555
O3 P1 1.509 1_555 1_555
O4 C5 1.442 1_555 1_555
O5 C6 1.210 1_555 1_555
O6 H4 1.035 1_555 1_555
C1 H5 0.937 1_555 1_555
H6 C1 0.975 1_555 1_555
C2 C3 1.393 1_555 1_555
C3 C1 1.500 1_555 1_555
C4 N1 1.491 1_555 1_555
H7 C4 0.874 1_555 1_555
N2 C2 1.347 1_555 1_555
C5 P1 1.815 1_555 1_555
H8 C5 0.965 1_555 1_555
H9 C5 1.024 1_555 1_555
C6 O6 1.319 1_555 1_555
C7 O4 1.357 1_555 1_555
N3 N2 1.372 1_555 1_555
C8 N2 1.450 1_555 1_555
H10 C8 0.981 1_555 1_555
H11 C8 0.980 1_555 1_555
H12 C8 0.980 1_555 1_555
C9 C2 1.494 1_555 1_555
H13 C9 0.981 1_555 1_555
H14 C9 0.980 1_555 1_555
H15 C9 0.980 1_555 1_555
H16 O7 1.239 1_555 1_555
O7 H17 1.006 1_555 1_555
H18 O7 0.984 1_555 1_555
O8 H19 0.890 1_555 1_555
H20 O8 0.906 1_555 1_555
O9 H21 0.925 1_555 1_555
H22 O9 0.899 1_555 1_555
C1 C4 1.538 1_555 1_555
C3 C7 1.409 1_555 1_555
C4 C6 1.522 1_555 1_555
C7 N3 1.328 1_555 1_555
#END

data_CSD_CIF_MAFZUQ
_audit_creation_date 2011-03-31
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD MAFZUQ
_database_code_depnum_ccdc_archive 'CCDC 776921'
_chemical_formula_sum 'C18 H19 N1 O16 P2 Zn3'
_chemical_formula_moiety
;
(C16 H6 O14 P2 Zn3 2-)n,n(C2 H7 N1),2n(H3 O1 1+)
;
_journal_coden_Cambridge 222
_journal_volume 39
_journal_year 2010
_journal_page_first 10712
_journal_name_full 'Dalton Trans. '
loop_
_publ_author_name
"Yun Ling"
"Tengbiao Liao"
"Zhenxia Chen"
"Yaming Zhou"
"Linhong Weng"
_chemical_name_systematic
;
catena-(bis(hydroxonium) 
bis(μ₆-5-phosphonobenzene-1,3-dicarboxylato)-tri-zinc(ii) dimethylamine 
solvate)
;
_cell_volume   2512.500
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 2.018
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0389
_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 26.918(12)
_cell_length_b 9.920(5)
_cell_length_c 10.161(5)
_cell_angle_alpha 90
_cell_angle_beta 112.179(6)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
P 1.05
Zn 1.22
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Zn1 Zn 0.00000 0.22811(7) -0.25000
Zn2 Zn 0.137007(18) 0.57870(5) 0.26844(5)
P1 P 0.09363(4) 0.37398(11) 0.01032(12)
O1 O 0.09113(11) 0.4480(3) 0.1391(3)
O2 O 0.03687(11) 0.3488(3) -0.0949(3)
C1 C 0.20195(17) 0.0673(5) 0.1544(6)
C2 C 0.12374(15) 0.2119(4) 0.0716(5)
C3 C 0.11786(15) -0.0142(5) 0.1557(5)
C4 C 0.09424(16) 0.1077(4) 0.1003(5)
H1 H 0.05800 0.12080 0.08190
C5 C 0.17213(17) -0.0351(5) 0.1832(6)
H2 H 0.18830 -0.11680 0.22050
C6 C 0.17817(16) 0.1899(5) 0.0995(5)
H3 H 0.19850 0.25780 0.08130
N1 N 0.50000 0.1199(10) 0.75000
C7 C 0.4656(2) 0.2014(7) 0.6332(7)
H4 H 0.45940 0.28670 0.66880
H5 H 0.43210 0.15590 0.58670
H6 H 0.48270 0.21570 0.56670
C8 C 0.26036(19) 0.0442(5) 0.1820(6)
O3 O 0.29082(12) 0.1437(4) 0.2052(5)
O4 O 0.27729(14) -0.0716(4) 0.1836(5)
C9 C 0.08592(16) -0.1243(4) 0.1868(5)
O5 O 0.04222(12) -0.0914(3) 0.1962(4)
O6 O 0.10260(13) -0.2420(3) 0.1990(4)
O7 O 0.12883(12) 0.4496(3) -0.0519(3)
O8 O 0.3073(6) 0.7552(10) 0.0174(13)
H7 H 0.33130 0.72530 0.09660
H8 H 0.30910 0.74790 -0.06660
H9 H 0.28010 0.78400 0.03480
H10 H 0.50000 0.049(9) 0.75000
Zn1D Zn 0.00000 -0.22811(7) -0.75000
Zn1D* Zn 0.00000 -0.22811(7) 0.25000
Zn2A Zn -0.137007(18) 0.57870(5) -0.76844(5)
Zn2* Zn 0.137007(18) -0.42130(5) 0.26844(5)
Zn2A* Zn -0.137007(18) -0.42130(5) -0.76844(5)
Zn2B Zn -0.362993(18) 0.07870(5) -0.73156(5)
Zn2C Zn 0.362993(18) 0.07870(5) 0.23156(5)
Zn2D Zn -0.137007(18) 0.42130(5) -0.26844(5)
Zn2E Zn 0.137007(18) 0.42130(5) -0.23156(5)
P1A P -0.09363(4) 0.37398(11) -0.51032(12)
O1A O -0.09113(11) 0.4480(3) -0.6391(3)
O2A O -0.03687(11) 0.3488(3) -0.4051(3)
C1A C -0.20195(17) 0.0673(5) -0.6544(6)
C2A C -0.12374(15) 0.2119(4) -0.5716(5)
C3A C -0.11786(15) -0.0142(5) -0.6557(5)
C4A C -0.09424(16) 0.1077(4) -0.6003(5)
H1A H -0.05800 0.12080 -0.58190
C5A C -0.17213(17) -0.0351(5) -0.6832(6)
H2A H -0.18830 -0.11680 -0.72050
C6A C -0.17817(16) 0.1899(5) -0.5995(5)
H3A H -0.19850 0.25780 -0.58130
C7A C 0.5344(2) 0.2014(7) 0.8668(7)
H4A H 0.54060 0.28670 0.83120
H5A H 0.56790 0.15590 0.91330
H6A H 0.51730 0.21570 0.93330
C8A C -0.26036(19) 0.0442(5) -0.6820(6)
O3A O -0.29082(12) 0.1437(4) -0.7052(5)
O3B O -0.20918(12) 0.6437(4) -0.7948(5)
O3C O 0.20918(12) 0.6437(4) 0.2948(5)
O4A O -0.27729(14) -0.0716(4) -0.6836(5)
C9A C -0.08592(16) -0.1243(4) -0.6868(5)
O5A O -0.04222(12) -0.0914(3) -0.6962(4)
O5D O -0.04222(12) 0.0914(3) -0.1962(4)
O5E O 0.04222(12) 0.0914(3) -0.3038(4)
O6A O -0.10260(13) -0.2420(3) -0.6990(4)
O6* O 0.10260(13) 0.7580(3) 0.1990(4)
O6A* O -0.10260(13) 0.7580(3) -0.6990(4)
O7A O -0.12883(12) 0.4496(3) -0.4481(3)
O7D O -0.12883(12) 0.5504(3) -0.9481(3)
O7E O 0.12883(12) 0.5504(3) 0.4481(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
Zn1 O2 1.929 1_555 1_555
Zn2 O1 1.926 1_555 1_555
P1 O1 1.524 1_555 1_555
O2 P1 1.519 1_555 1_555
C1 C5 1.393 1_555 1_555
C2 P1 1.802 1_555 1_555
C3 C4 1.383 1_555 1_555
C4 C2 1.400 1_555 1_555
H1 C4 0.930 1_555 1_555
C5 C3 1.395 1_555 1_555
H2 C5 0.930 1_555 1_555
C6 C1 1.389 1_555 1_555
H3 C6 0.929 1_555 1_555
N1 C7 1.446 1_555 1_555
C7 H4 0.959 1_555 1_555
H5 C7 0.958 1_555 1_555
H6 C7 0.961 1_555 1_555
C8 C1 1.507 1_555 1_555
O3 C8 1.247 1_555 1_555
O4 C8 1.234 1_555 1_555
C9 C3 1.496 1_555 1_555
O5 C9 1.259 1_555 1_555
O6 C9 1.240 1_555 1_555
O7 P1 1.521 1_555 1_555
O8 H7 0.872 1_555 1_555
H8 O8 0.876 1_555 1_555
H9 O8 0.864 1_555 1_555
H10 N1 0.703 1_555 1_555
Zn1D O5A 1.975 1_555 1_555
Zn1D* O5 1.975 1_555 1_555
Zn2A O1A 1.926 1_555 1_555
Zn2* O6 2.006 1_555 1_555
Zn2A* O6A 2.006 1_555 1_555
Zn2B O3A 1.967 1_555 1_555
Zn2C O3 1.967 1_555 1_555
Zn2D O7A 1.940 1_555 1_555
Zn2E O7 1.940 1_555 1_555
P1A O1A 1.524 1_555 1_555
O2A Zn1 1.929 1_555 1_555
C1A C5A 1.393 1_555 1_555
C2A P1A 1.802 1_555 1_555
C3A C4A 1.383 1_555 1_555
C4A C2A 1.400 1_555 1_555
H1A C4A 0.930 1_555 1_555
C5A C3A 1.395 1_555 1_555
H2A C5A 0.930 1_555 1_555
C6A C1A 1.389 1_555 1_555
H3A C6A 0.929 1_555 1_555
C7A N1 1.446 1_555 1_555
H4A C7A 0.959 1_555 1_555
H5A C7A 0.958 1_555 1_555
H6A C7A 0.961 1_555 1_555
C8A C1A 1.507 1_555 1_555
O3A C8A 1.247 1_555 1_555
O3B Zn2A 1.967 1_555 1_555
O3C Zn2 1.967 1_555 1_555
O4A C8A 1.234 1_555 1_555
C9A C3A 1.496 1_555 1_555
O5A C9A 1.259 1_555 1_555
O5D Zn1 1.975 1_555 1_555
O5E Zn1 1.975 1_555 1_555
O6A C9A 1.240 1_555 1_555
O6* Zn2 2.006 1_555 1_555
O6A* Zn2A 2.006 1_555 1_555
O7A P1A 1.521 1_555 1_555
O7D Zn2A 1.940 1_555 1_555
O7E Zn2 1.940 1_555 1_555
C2 C6 1.400 1_555 1_555
P1A O2A 1.519 1_555 1_555
C2A C6A 1.400 1_555 1_555
#END

data_CSD_CIF_MISBEX
_audit_creation_date 2013-10-23
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD MISBEX
_database_code_depnum_ccdc_archive 'CCDC 767286'
_chemical_formula_sum 'C18 H35 Ag2 N15 O18'
_chemical_formula_moiety
;
C18 H28 Ag2 N12 O6 2+,3(N1 O3 1-),H3 O1 1+,2(H2 O1)
;
_journal_coden_Cambridge 641
_journal_volume 52
_journal_year 2013
_journal_page_first 1041
_journal_name_full 'Indian J.Chem.,Sect.A:Inorg.,Bio-inorg.,Phys.,Theor.Anal.Chem. '
loop_
_publ_author_name
"A.K.Mishra"
"R.K.Prajapati"
"S.Verma"
_chemical_name_systematic
;
oxonium bis(μ₂-6-(diethylamino)-7H-purin-1-ium)-bis(nitrato)-di-silver 
trinitrate dihydrate
;
_cell_volume   3246.849
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.975
_exptl_crystal_description 'cuboid'
_diffrn_ambient_temperature 100
#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 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 10.1464(10)
_cell_length_b 11.6838(11)
_cell_length_c 27.428(3)
_cell_angle_alpha 90
_cell_angle_beta 93.081(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Ag 1.45
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
Ag1 Ag 0.79038(3) 0.14266(3) 0.497194(13)
Ag2 Ag 0.68733(3) 0.38000(3) 0.477663(13)
O1 O 0.7054(3) 0.5930(3) 0.46110(13)
O2 O 0.5767(4) 0.7392(3) 0.46670(14)
O3 O 0.8437(4) -0.2306(3) 0.54486(13)
O4 O 0.7795(3) -0.0639(3) 0.51871(14)
N1 N 1.2067(4) 0.3799(3) 0.64874(14)
O5 O 0.9782(3) -0.0873(3) 0.55143(13)
N2 N 1.1127(3) 0.2220(3) 0.60699(14)
H1 H 1.16500 0.17860 0.62440
N3 N 0.6098(3) 0.1067(3) 0.45199(13)
O6 O 0.4924(3) 0.5718(3) 0.45502(14)
N4 N 0.5390(4) 0.2938(3) 0.42706(14)
N5 N 0.4549(4) 0.0015(3) 0.41364(14)
H2 H 0.40970 -0.05710 0.40370
N6 N 0.5925(4) 0.6331(3) 0.46079(14)
N7 N 0.9974(4) 0.5136(3) 0.57806(14)
H3 H 1.03370 0.57100 0.59310
N8 N 0.8629(3) 0.4140(3) 0.52721(13)
N9 N 0.3483(4) 0.2884(3) 0.37423(14)
H4 H 0.29500 0.32850 0.35580
N10 N 0.8670(4) -0.1272(3) 0.53781(14)
N11 N 0.2197(4) 0.1263(3) 0.35293(14)
C1 C 1.4174(5) 0.2751(5) 0.65858(19)
H5 H 1.39900 0.23870 0.62760
H6 H 1.46660 0.22360 0.67990
H7 H 1.46800 0.34330 0.65410
N12 N 0.9435(3) 0.2246(3) 0.54502(14)
C2 C 0.1950(4) 0.0012(4) 0.35254(17)
H8 H 0.10130 -0.01210 0.34630
H9 H 0.21990 -0.02950 0.38460
C3 C 1.1565(5) 0.5627(4) 0.69082(18)
H10 H 1.06440 0.55810 0.68110
H11 H 1.18240 0.64160 0.69350
H12 H 1.17220 0.52570 0.72180
C4 C 0.2702(4) -0.0630(4) 0.31450(17)
H13 H 0.24480 -0.03430 0.28260
H14 H 0.24980 -0.14310 0.31610
H15 H 0.36330 -0.05210 0.32090
C5 C 1.0286(4) 0.1705(4) 0.57402(16)
H16 H 1.03150 0.09110 0.57180
C6 C 0.4284(5) 0.1141(4) 0.40240(16)
C7 C 0.1195(4) 0.1984(4) 0.32719(17)
H17 H 0.11150 0.26960 0.34500
H18 H 0.03490 0.15970 0.32700
C8 C 1.0314(4) 0.4005(4) 0.58400(16)
C9 C 1.1217(4) 0.3382(4) 0.61509(17)
C10 C 0.1509(5) 0.2255(4) 0.27528(18)
H19 H 0.23640 0.26060 0.27500
H20 H 0.08560 0.27700 0.26120
H21 H 0.15070 0.15610 0.25650
C11 C 0.3271(4) 0.1713(4) 0.37555(16)
C12 C 0.8971(4) 0.5173(4) 0.54438(16)
H22 H 0.85570 0.58470 0.53400
C13 C 1.2365(5) 0.5039(4) 0.65299(17)
H23 H 1.21820 0.54010 0.62150
H24 H 1.32970 0.51370 0.66170
C14 C 1.2890(4) 0.3058(4) 0.68088(17)
H25 H 1.24080 0.23630 0.68740
H26 H 1.30800 0.34460 0.71170
C15 C 0.5276(4) 0.1786(4) 0.42704(16)
C16 C 0.4464(4) 0.3447(4) 0.39966(17)
H27 H 0.44820 0.42410 0.39760
C17 C 0.5646(5) 0.0005(4) 0.44298(17)
H28 H 0.60450 -0.06560 0.45560
C18 C 0.9456(4) 0.3398(4) 0.55153(17)
O7 O 0.6582(3) 0.2088(3) 0.58524(14)
H29 H 0.674(7) 0.258(6) 0.602(3)
H30 H 0.589(6) 0.231(5) 0.569(2)
O8 O 0.5306(3) 0.3463(3) 0.20802(12)
O9 O 0.5203(4) 0.3460(3) 0.28724(13)
O10 O 0.5442(4) 0.5057(3) 0.24831(14)
N13 N 0.5315(4) 0.4022(4) 0.24594(15)
O11 O 0.0246(4) 0.6438(3) 0.22813(14)
H31 H 0.053(6) 0.628(5) 0.259(2)
H32 H -0.031(7) 0.592(7) 0.221(3)
H33 H 0.000(8) 0.713(3) 0.228(4)
O12 O 0.8612(3) 0.3629(3) 0.68048(13)
O13 O 0.8029(3) 0.5421(3) 0.68159(13)
O14 O 0.7135(3) 0.4271(3) 0.62758(12)
N14 N 0.7908(4) 0.4432(3) 0.66343(13)
O15 O 0.8846(4) 0.2768(3) 0.40617(14)
H34 H 0.943(7) 0.228(6) 0.417(2)
H35 H 0.849(7) 0.251(6) 0.384(3)
O16 O 0.6468(3) -0.0078(3) 0.31277(13)
O17 O 0.7306(4) 0.1553(3) 0.33517(14)
O18 O 0.8079(4) -0.0019(3) 0.36795(13)
N15 N 0.7298(4) 0.0485(3) 0.33886(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
Ag1 Ag2 3.002 1_555 1_555
Ag2 O1 2.538 1_555 1_555
O1 N6 1.237 1_555 1_555
O2 N6 1.262 1_555 1_555
O3 N10 1.248 1_555 1_555
O4 Ag1 2.488 1_555 1_555
N1 C9 1.322 1_555 1_555
O5 N10 1.259 1_555 1_555
N2 H1 0.860 1_555 1_555
N3 Ag1 2.197 1_555 1_555
O6 N6 1.246 1_555 1_555
N4 Ag2 2.232 1_555 1_555
N5 H2 0.860 1_555 1_555
N7 H3 0.860 1_555 1_555
N8 Ag2 2.218 1_555 1_555
N9 H4 0.859 1_555 1_555
N10 O4 1.249 1_555 1_555
N11 C2 1.483 1_555 1_555
C1 H5 0.960 1_555 1_555
H6 C1 0.960 1_555 1_555
H7 C1 0.959 1_555 1_555
N12 Ag1 2.198 1_555 1_555
C2 H8 0.969 1_555 1_555
H9 C2 0.970 1_555 1_555
C3 H10 0.959 1_555 1_555
H11 C3 0.960 1_555 1_555
H12 C3 0.959 1_555 1_555
C4 C2 1.523 1_555 1_555
H13 C4 0.959 1_555 1_555
H14 C4 0.960 1_555 1_555
H15 C4 0.960 1_555 1_555
C5 N2 1.351 1_555 1_555
H16 C5 0.930 1_555 1_555
C6 N5 1.374 1_555 1_555
C7 N11 1.471 1_555 1_555
H17 C7 0.970 1_555 1_555
H18 C7 0.970 1_555 1_555
C8 N7 1.373 1_555 1_555
C9 N2 1.378 1_555 1_555
C10 C7 1.509 1_555 1_555
H19 C10 0.960 1_555 1_555
H20 C10 0.961 1_555 1_555
H21 C10 0.961 1_555 1_555
C11 N9 1.386 1_555 1_555
C12 N7 1.338 1_555 1_555
H22 C12 0.930 1_555 1_555
C13 N1 1.483 1_555 1_555
H23 C13 0.971 1_555 1_555
H24 C13 0.970 1_555 1_555
C14 N1 1.465 1_555 1_555
H25 C14 0.970 1_555 1_555
H26 C14 0.969 1_555 1_555
C15 N3 1.345 1_555 1_555
C16 N4 1.314 1_555 1_555
H27 C16 0.930 1_555 1_555
C17 N3 1.341 1_555 1_555
H28 C17 0.930 1_555 1_555
C18 N8 1.357 1_555 1_555
O7 H29 0.748 1_555 1_555
H30 O7 0.852 1_555 1_555
O8 N13 1.228 1_555 1_555
O9 N13 1.320 1_555 1_555
O10 N13 1.217 1_555 1_555
O11 H31 0.899 1_555 1_555
H32 O11 0.843 1_555 1_555
H33 O11 0.846 1_555 1_555
O12 N14 1.254 1_555 1_555
O13 N14 1.262 1_555 1_555
O14 N14 1.239 1_555 1_555
O15 H34 0.863 1_555 1_555
H35 O15 0.753 1_555 1_555
O16 N15 1.261 1_555 1_555
O17 N15 1.252 1_555 1_555
O18 N15 1.242 1_555 1_555
N4 C15 1.351 1_555 1_555
N5 C17 1.338 1_555 1_555
N8 C12 1.335 1_555 1_555
N9 C16 1.355 1_555 1_555
N11 C11 1.333 1_555 1_555
C1 C14 1.512 1_555 1_555
N12 C5 1.305 1_555 1_555
N12 C18 1.358 1_555 1_555
C3 C13 1.516 1_555 1_555
C6 C11 1.401 1_555 1_555
C6 C15 1.402 1_555 1_555
C8 C9 1.419 1_555 1_555
C8 C18 1.404 1_555 1_555
#END

data_CSD_CIF_MUKNOV
_audit_creation_date 2003-02-20
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD MUKNOV
_database_code_depnum_ccdc_archive 'CCDC 172725'
_chemical_formula_sum 'C52 H132 Fe8 N12 O68'
_chemical_formula_moiety
;
H3 O1 1+,2(C4 H12 N2 2+),2(C22 H34 Fe4 N4 O24 2-),H1 O1 1-,18(H2 O1)
;
_journal_coden_Cambridge 525
_journal_volume 91
_journal_year 2002
_journal_page_first 173
_journal_name_full 'J.Inorg.Biochem. '
loop_
_publ_author_name
"W.Schmitt"
"C.E.Anson"
"R.Sessoli"
"M.van Veen"
"A.K.Powell"
_chemical_name_systematic
;
Hydronium bis(piperazinium) 
bis(bis(μ₂-N,N,N',N'-tetrakis(carboxylatomethyl)-1,3-diamino-2-propoxy)-(μ
₂-hydroxo)-(μ₂-oxo)-triaqua-hydroxy-tetra-iron(iii)) hydroxide 
octadecahydrate
;
_cell_volume   2291.258
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 1.783
_exptl_special_details
;
the paper states there are 20 water solvent molecules present, while the data 
in the cif suggests 18 water molecules, 1 hydronium ion and 1 hydroxide ion
;
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 200
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0312
_refine_ls_wR_factor_gt 0.0312
_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 10.7261(9)
_cell_length_b 12.5037(11)
_cell_length_c 17.9069(15)
_cell_angle_alpha 74.117(10)
_cell_angle_beta 82.896(10)
_cell_angle_gamma 86.507(11)
_cell_formula_units_Z 1
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Fe 1.34
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 0.19610(3) 0.60315(3) 0.21789(2)
Fe2 Fe -0.13858(3) 0.68907(3) 0.21207(2)
Fe3 Fe 0.11235(3) 0.32524(3) 0.28480(2)
Fe4 Fe -0.23364(3) 0.40668(3) 0.28763(2)
O1 O 0.10591(16) 0.47741(15) 0.25325(12)
O2 O -0.12538(18) 0.53206(15) 0.25473(12)
H1 H -0.058(4) 0.511(3) 0.256(2)
O3 O 0.04727(16) 0.70291(14) 0.17935(12)
C1 C 0.0784(2) 0.8181(2) 0.1563(2)
H2 H 0.080(3) 0.843(2) 0.2030(19)
C2 C 0.2089(3) 0.8306(2) 0.1140(2)
H3 H 0.204(3) 0.805(2) 0.066(2)
H4 H 0.234(2) 0.905(2) 0.1027(17)
N1 N 0.2996(2) 0.75735(19) 0.16186(15)
C3 C 0.4050(3) 0.7294(3) 0.1093(2)
H5 H 0.472(3) 0.699(3) 0.138(2)
H6 H 0.431(3) 0.788(3) 0.071(2)
C4 C 0.3625(3) 0.6414(2) 0.07480(19)
O4 O 0.27872(18) 0.57726(16) 0.11790(13)
O5 O 0.4109(2) 0.6343(2) 0.01035(14)
C5 C 0.3344(3) 0.8013(3) 0.2240(2)
H7 H 0.332(3) 0.884(3) 0.208(2)
H8 H 0.414(4) 0.778(3) 0.237(3)
C6 C 0.2493(3) 0.7591(2) 0.30012(19)
O6 O 0.18601(17) 0.67364(16) 0.30652(12)
O7 O 0.2475(2) 0.80888(19) 0.35067(15)
C7 C -0.0166(3) 0.8821(3) 0.1037(2)
H9 H -0.003(3) 0.955(3) 0.0850(19)
H10 H -0.013(3) 0.861(2) 0.060(2)
N2 N -0.1450(2) 0.86387(18) 0.14472(15)
C8 C -0.2376(3) 0.8741(2) 0.0899(2)
H11 H -0.224(3) 0.929(3) 0.046(2)
H12 H -0.319(3) 0.890(3) 0.113(2)
C9 C -0.2434(2) 0.7663(2) 0.06756(18)
O8 O -0.18877(17) 0.68150(15) 0.10884(12)
O9 O -0.3026(2) 0.76416(18) 0.01348(14)
C10 C -0.1745(3) 0.9316(2) 0.2011(2)
H13 H -0.256(4) 0.950(3) 0.207(2)
H14 H -0.130(3) 0.992(3) 0.186(2)
C11 C -0.1420(3) 0.8702(2) 0.28114(19)
O10 O -0.12412(17) 0.76426(15) 0.29531(12)
O11 O -0.1369(2) 0.92350(18) 0.32886(14)
O12 O -0.07397(16) 0.30765(14) 0.31907(12)
C12 C -0.1040(2) 0.1925(2) 0.3391(2)
H15 H -0.109(3) 0.169(2) 0.293(2)
C13 C -0.0043(3) 0.1237(2) 0.3847(2)
H16 H -0.004(2) 0.140(2) 0.4304(19)
H17 H -0.016(3) 0.049(3) 0.400(2)
N3 N 0.1219(2) 0.14453(18) 0.34042(15)
C14 C 0.1461(3) 0.0885(2) 0.2774(2)
H18 H 0.109(3) 0.022(3) 0.291(2)
H19 H 0.232(3) 0.074(2) 0.2684(18)
C15 C 0.1028(3) 0.1606(2) 0.20171(19)
O13 O 0.09514(17) 0.26564(16) 0.19423(12)
O14 O 0.0795(2) 0.11701(18) 0.15120(14)
C16 C 0.2177(3) 0.1245(2) 0.3948(2)
H20 H 0.296(4) 0.109(3) 0.372(2)
H21 H 0.206(3) 0.064(3) 0.437(2)
C17 C 0.2235(2) 0.2245(2) 0.42654(18)
O15 O 0.16876(17) 0.31387(15) 0.39024(12)
O16 O 0.28031(19) 0.21853(18) 0.48309(14)
C18 C -0.2290(3) 0.1766(2) 0.3889(2)
H22 H -0.250(3) 0.105(3) 0.403(2)
H23 H -0.223(3) 0.195(2) 0.437(2)
N4 N -0.32686(19) 0.25058(18) 0.34760(14)
C19 C -0.3727(3) 0.2069(3) 0.28783(19)
H24 H -0.465(3) 0.226(3) 0.284(2)
H25 H -0.372(3) 0.125(3) 0.302(2)
C20 C -0.2982(2) 0.2509(2) 0.20839(18)
O17 O -0.22806(16) 0.33300(15) 0.20009(12)
O18 O -0.3099(2) 0.20609(18) 0.15687(14)
C21 C -0.4255(3) 0.2775(3) 0.40471(19)
H26 H -0.452(3) 0.216(3) 0.446(2)
H27 H -0.499(3) 0.301(3) 0.383(2)
C22 C -0.3783(2) 0.3657(2) 0.43707(18)
O19 O -0.29301(17) 0.42693(16) 0.39320(12)
O20 O -0.4248(2) 0.37612(19) 0.50094(14)
O21 O 0.3643(2) 0.51840(17) 0.27440(15)
H28 H 0.438(4) 0.514(3) 0.266(2)
H29 H 0.348(4) 0.510(3) 0.325(3)
O22 O -0.32913(18) 0.68948(18) 0.24660(15)
H30 H -0.351(3) 0.700(3) 0.290(3)
H31 H -0.351(3) 0.626(4) 0.245(2)
O23 O 0.30977(18) 0.31591(19) 0.25070(15)
H32 H 0.336(3) 0.368(3) 0.255(2)
H33 H 0.336(4) 0.312(4) 0.206(3)
O24 O -0.38512(18) 0.49026(17) 0.24640(16)
H34 H -0.381(3) 0.489(3) 0.206(2)
N5 N 0.0523(2) 0.3908(2) 0.51264(17)
H35 H 0.111(3) 0.399(3) 0.476(2)
H36 H 0.042(3) 0.317(3) 0.536(2)
C23 C 0.0665(3) 0.4566(3) 0.5677(2)
H37 H 0.143(3) 0.439(2) 0.586(2)
H38 H -0.001(3) 0.448(3) 0.604(2)
C24 C -0.0644(3) 0.4223(3) 0.4738(2)
H39 H -0.132(3) 0.409(2) 0.5147(17)
H40 H -0.066(3) 0.382(3) 0.441(2)
N6 N -0.1172(2) 0.4711(2) 0.04381(17)
H41 H -0.188(4) 0.484(3) 0.070(2)
H42 H -0.126(3) 0.406(3) 0.043(2)
C25 C -0.1101(3) 0.5460(3) -0.0364(2)
H43 H -0.110(2) 0.617(3) -0.0310(18)
H44 H -0.174(3) 0.536(2) -0.0567(19)
C26 C -0.0068(3) 0.4809(3) 0.0828(2)
H45 H -0.008(3) 0.547(3) 0.0860(19)
H46 H -0.021(3) 0.433(3) 0.128(2)
O25 O 0.4236(3) 0.0326(2) 0.55528(19)
H47 H 0.476(10) 0.018(8) 0.518(6)
H48 H 0.375(4) 0.087(4) 0.536(3)
H49 H 0.463(4) 0.042(4) 0.591(3)
O26 O -0.4196(3) 0.9700(2) -0.05682(18)
H50? H -0.463(10) 0.986(9) -0.035(6)
H51 H -0.384(4) 0.915(4) -0.045(3)
O27 O -0.3236(2) 0.5246(2) 0.56662(16)
H52 H -0.349(4) 0.585(4) 0.538(3)
H53 H -0.360(4) 0.486(4) 0.550(3)
O28 O -0.0969(2) 0.2396(2) 0.04965(16)
H54 H -0.050(4) 0.210(4) 0.069(3)
H55 H -0.159(4) 0.228(4) 0.072(3)
O29 O -0.4628(3) 0.0255(2) 0.18194(19)
H56 H -0.426(4) 0.079(4) 0.172(3)
H57 H -0.499(5) 0.027(5) 0.162(4)
O30 O 0.3727(2) 0.4898(2) -0.08135(16)
H58 H 0.399(4) 0.533(4) -0.066(3)
H59 H 0.387(4) 0.429(4) -0.053(3)
O31 O 0.0163(3) 0.82465(19) 0.43770(15)
H60 H 0.088(4) 0.813(4) 0.423(3)
H61 H -0.034(4) 0.854(4) 0.404(3)
O32 O 0.4341(3) 0.9631(2) 0.33110(19)
H62 H 0.391(5) 0.916(4) 0.345(3)
H63 H 0.467(5) 0.979(4) 0.286(3)
O33 O 0.3915(3) 0.2833(3) 0.11443(18)
H64 H 0.357(5) 0.279(5) 0.083(3)
H65 H 0.456(5) 0.299(4) 0.091(3)
O34 O -0.3888(3) 0.7214(3) 0.3859(2)
H66 H -0.360(6) 0.755(5) 0.404(4)
H67 H -0.446(6) 0.701(5) 0.413(4)
C24A C 0.0644(3) 0.5777(3) 0.5262(2)
N5A N -0.0523(2) 0.6092(2) 0.48736(17)
H35A H -0.111(3) 0.601(3) 0.524(2)
H36A H -0.042(3) 0.683(3) 0.464(2)
C23A C -0.0665(3) 0.5434(3) 0.4323(2)
H37A H -0.143(3) 0.561(2) 0.414(2)
H38A H 0.001(3) 0.552(3) 0.396(2)
H39A H 0.132(3) 0.591(2) 0.4853(17)
H40A H 0.066(3) 0.618(3) 0.559(2)
C26A C 0.0068(3) 0.5191(3) -0.0828(2)
N6A N 0.1172(2) 0.5289(2) -0.04381(17)
H41A H 0.188(4) 0.516(3) -0.070(2)
H42A H 0.126(3) 0.594(3) -0.043(2)
C25A C 0.1101(3) 0.4540(3) 0.0364(2)
H43A H 0.110(2) 0.383(3) 0.0310(18)
H44A H 0.174(3) 0.464(2) 0.0567(19)
H45A H 0.008(3) 0.453(3) -0.0860(19)
H46A H 0.021(3) 0.567(3) -0.128(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
Fe1 O1 1.816 1_555 1_555
Fe2 O2 1.905 1_555 1_555
Fe3 O1 1.830 1_555 1_555
Fe4 O2 1.924 1_555 1_555
O2 H1 0.755 1_555 1_555
O3 Fe1 2.035 1_555 1_555
C1 O3 1.434 1_555 1_555
H2 C1 0.971 1_555 1_555
C2 C1 1.502 1_555 1_555
H3 C2 1.004 1_555 1_555
H4 C2 0.945 1_555 1_555
N1 Fe1 2.210 1_555 1_555
C3 N1 1.468 1_555 1_555
H5 C3 0.936 1_555 1_555
H6 C3 0.887 1_555 1_555
C4 C3 1.518 1_555 1_555
O4 Fe1 1.996 1_555 1_555
O5 C4 1.229 1_555 1_555
C5 N1 1.464 1_555 1_555
H7 C5 0.994 1_555 1_555
H8 C5 0.922 1_555 1_555
C6 C5 1.525 1_555 1_555
O6 Fe1 2.005 1_555 1_555
O7 C6 1.229 1_555 1_555
C7 C1 1.514 1_555 1_555
H9 C7 0.895 1_555 1_555
H10 C7 0.888 1_555 1_555
N2 Fe2 2.190 1_555 1_555
C8 N2 1.457 1_555 1_555
H11 C8 0.894 1_555 1_555
H12 C8 0.953 1_555 1_555
C9 C8 1.514 1_555 1_555
O8 Fe2 2.016 1_555 1_555
O9 C9 1.229 1_555 1_555
C10 N2 1.481 1_555 1_555
H13 C10 0.891 1_555 1_555
H14 C10 0.878 1_555 1_555
C11 C10 1.501 1_555 1_555
O10 Fe2 1.993 1_555 1_555
O11 C11 1.227 1_555 1_555
O12 Fe3 2.024 1_555 1_555
C12 O12 1.432 1_555 1_555
H15 C12 0.957 1_555 1_555
C13 C12 1.507 1_555 1_555
H16 C13 0.896 1_555 1_555
H17 C13 0.910 1_555 1_555
N3 Fe3 2.208 1_555 1_555
C14 N3 1.473 1_555 1_555
H18 C14 0.903 1_555 1_555
H19 C14 0.931 1_555 1_555
C15 C14 1.517 1_555 1_555
O13 Fe3 1.993 1_555 1_555
O14 C15 1.233 1_555 1_555
C16 N3 1.466 1_555 1_555
H20 C16 0.921 1_555 1_555
H21 C16 0.913 1_555 1_555
C17 C16 1.516 1_555 1_555
O15 Fe3 2.019 1_555 1_555
O16 C17 1.228 1_555 1_555
C18 C12 1.507 1_555 1_555
H22 C18 0.896 1_555 1_555
H23 C18 0.961 1_555 1_555
N4 Fe4 2.188 1_555 1_555
C19 N4 1.473 1_555 1_555
H24 C19 1.010 1_555 1_555
H25 C19 0.985 1_555 1_555
C20 C19 1.519 1_555 1_555
O17 Fe4 2.017 1_555 1_555
O18 C20 1.225 1_555 1_555
C21 N4 1.468 1_555 1_555
H26 C21 0.939 1_555 1_555
H27 C21 0.919 1_555 1_555
C22 C21 1.516 1_555 1_555
O19 Fe4 1.997 1_555 1_555
O20 C22 1.227 1_555 1_555
O21 Fe1 2.244 1_555 1_555
H28 O21 0.788 1_555 1_555
H29 O21 0.880 1_555 1_555
O22 Fe2 2.061 1_555 1_555
H30 O22 0.827 1_555 1_555
H31 O22 0.850 1_555 1_555
O23 Fe3 2.135 1_555 1_555
H32 O23 0.751 1_555 1_555
H33 O23 0.828 1_555 1_555
O24 Fe4 1.986 1_555 1_555
H34 O24 0.724 1_555 1_555
N5 H35 0.840 1_555 1_555
H36 N5 0.910 1_555 1_555
C23 N5 1.473 1_555 1_555
H37 C23 0.913 1_555 1_555
H38 C23 0.902 1_555 1_555
C24 N5 1.487 1_555 1_555
H39 C24 0.952 1_555 1_555
H40 C24 0.874 1_555 1_555
N6 H41 0.872 1_555 1_555
H42 N6 0.829 1_555 1_555
C25 N6 1.480 1_555 1_555
H43 C25 0.919 1_555 1_555
H44 C25 0.845 1_555 1_555
C26 N6 1.474 1_555 1_555
H45 C26 0.843 1_555 1_555
H46 C26 0.867 1_555 1_555
O25 H47 0.870 1_555 1_555
H48 O25 0.852 1_555 1_555
H49 O25 0.846 1_555 1_555
O26 H51 0.756 1_555 1_555
O27 H52 0.840 1_555 1_555
H53 O27 0.777 1_555 1_555
O28 H54 0.678 1_555 1_555
H55 O28 0.734 1_555 1_555
O29 H56 0.765 1_555 1_555
H57 O29 0.555 1_555 1_555
O30 H58 0.752 1_555 1_555
H59 O30 0.808 1_555 1_555
O31 H60 0.800 1_555 1_555
H61 O31 0.852 1_555 1_555
O32 H62 0.740 1_555 1_555
H63 O32 0.816 1_555 1_555
O33 H64 0.726 1_555 1_555
H65 O33 0.770 1_555 1_555
O34 H66 0.701 1_555 1_555
H67 O34 0.745 1_555 1_555
C24A C23 1.493 1_555 1_555
N5A C24A 1.487 1_555 1_555
H35A N5A 0.840 1_555 1_555
H36A N5A 0.910 1_555 1_555
C23A C24 1.493 1_555 1_555
H37A C23A 0.913 1_555 1_555
H38A C23A 0.902 1_555 1_555
H39A C24A 0.952 1_555 1_555
H40A C24A 0.874 1_555 1_555
C26A C25 1.490 1_555 1_555
N6A C26A 1.474 1_555 1_555
H41A N6A 0.872 1_555 1_555
H42A N6A 0.829 1_555 1_555
C25A C26 1.490 1_555 1_555
H43A C25A 0.919 1_555 1_555
H44A C25A 0.845 1_555 1_555
H45A C26A 0.843 1_555 1_555
H46A C26A 0.867 1_555 1_555
Fe2 O3 2.011 1_555 1_555
Fe4 O12 2.093 1_555 1_555
C2 N1 1.479 1_555 1_555
C4 O4 1.274 1_555 1_555
C6 O6 1.272 1_555 1_555
C7 N2 1.478 1_555 1_555
C9 O8 1.271 1_555 1_555
C11 O10 1.286 1_555 1_555
C13 N3 1.481 1_555 1_555
C15 O13 1.282 1_555 1_555
C17 O15 1.278 1_555 1_555
C18 N4 1.484 1_555 1_555
C20 O17 1.275 1_555 1_555
C22 O19 1.272 1_555 1_555
N5A C23A 1.473 1_555 1_555
N6A C25A 1.480 1_555 1_555
#END

data_CSD_CIF_NANNOF
_audit_creation_date 1998-03-17
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD NANNOF
_chemical_formula_sum 'C8 H15 Co1 N2 O10'
_chemical_formula_moiety
;
C8 H10 Co1 N2 O8 1-,H2 O1,H3 O1 1+
;
_journal_coden_Cambridge 211
_journal_volume 37
_journal_year 1996
_journal_page_first 283
_journal_name_full 'J.Coord.Chem. '
loop_
_publ_author_name
"I.Bernal"
"Jiwen Cai"
"W.T.Jordan"
_chemical_name_systematic
;
Hydroxonium cis-α-(ethylenediamine-N,N'-diacetato)-(oxalato)-cobalt 
monohydrate
;
_cell_volume   1280.546
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 1.858
_exptl_crystal_description 'plates'
_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 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 9.370(2)
_cell_length_b 9.872(3)
_cell_length_c 14.433(2)
_cell_angle_alpha 90
_cell_angle_beta 106.43(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
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 0.01244(7) 0.24944(9) 0.45806(4)
O1 O 0.3444(4) 0.4567(4) 0.3245(3)
O2 O 0.0361(4) 0.1400(3) 0.5686(2)
O3 O 0.0091(4) 0.1464(4) 0.7154(2)
O4 O -0.1090(4) 0.3579(4) 0.1888(2)
O5 O -0.0160(4) 0.3600(3) 0.3481(2)
O6 O 0.1646(4) 0.1498(3) 0.4239(2)
O7 O 0.1682(3) 0.3651(3) 0.5290(2)
O8 O 0.4094(4) 0.1494(4) 0.4511(2)
O9 O 0.4148(4) 0.3892(4) 0.5549(3)
N1 N -0.1400(4) 0.3444(4) 0.4994(3)
N2 N -0.1409(4) 0.1341(4) 0.3806(3)
C1 C -0.0190(6) 0.1896(5) 0.6335(3)
C2 C -0.1169(6) 0.3141(5) 0.6029(3)
C3 C -0.2861(5) 0.3026(5) 0.4354(4)
C4 C -0.2779(5) 0.1538(5) 0.4112(3)
C5 C -0.1575(6) 0.1673(5) 0.2777(3)
C6 C -0.0917(5) 0.3056(5) 0.2690(3)
C7 C 0.2917(6) 0.1983(5) 0.4602(3)
C8 C 0.2974(6) 0.3306(5) 0.5209(3)
O10 O 0.1260(5) 0.4687(5) 0.1686(3)
H1 H 0.08240 0.53920 0.20100
H2 H 0.10230 0.43130 0.11570
H3 H 0.37690 0.53710 0.34960
H4 H 0.40420 0.41010 0.27920
H5 H 0.20070 0.45100 0.23920
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 O2 1.887 1_555 1_555
O1 H3 0.890 1_555 1_555
O2 C1 1.287 1_555 1_555
O3 C1 1.213 1_555 1_555
O4 C6 1.236 1_555 1_555
O5 Co1 1.882 1_555 1_555
O6 Co1 1.908 1_555 1_555
O7 Co1 1.907 1_555 1_555
O8 C7 1.244 1_555 1_555
O9 C8 1.217 1_555 1_555
N1 Co1 1.938 1_555 1_555
N2 Co1 1.924 1_555 1_555
C1 C2 1.522 1_555 1_555
C2 N1 1.478 1_555 1_555
C3 N1 1.477 1_555 1_555
C4 N2 1.484 1_555 1_555
C5 N2 1.485 1_555 1_555
C6 O5 1.279 1_555 1_555
C7 O6 1.253 1_555 1_555
C8 O7 1.294 1_555 1_555
O10 H1 0.989 1_555 1_555
H2 O10 0.820 1_555 1_555
H4 O1 1.077 1_555 1_555
H5 O10 1.075 1_555 1_555
C3 C4 1.517 1_555 1_555
C5 C6 1.518 1_555 1_555
C7 C8 1.565 1_555 1_555
#END

data_CSD_CIF_NEBDII
_audit_creation_date 2006-04-06
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD NEBDII
_database_code_depnum_ccdc_archive 'CCDC 295128'
_chemical_formula_sum 'C36 H56.4 Cl1 N24 O21.7'
_chemical_formula_moiety
;
C36 H36 N24 O12,8.7(H2 O1),H3 O1 1+,Cl1 1-
;
_journal_coden_Cambridge 4
_journal_volume 127
_journal_year 2005
_journal_page_first 18000
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"L.Isaacs"
"Sang-Kyu Park"
"Simin Liu"
"Young Ho Ko"
"Narayanan Selvapalam"
"Youngkook Kim"
"Hyunuk Kim"
"P.Y.Zavalij"
"Ghyung-Hwa Kim"
"Heung-Soo Lee"
"Kimoon Kim"
_chemical_name_systematic
;
Inverted cucurbit(6)uril oxonium chloride hydrate
;
_cell_volume   2453.597
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.635
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 213
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0431
_refine_ls_wR_factor_gt 0.0431
_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 12.434(2)
_cell_length_b 16.122(3)
_cell_length_c 12.667(2)
_cell_angle_alpha 90
_cell_angle_beta 104.923(4)
_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
O1 O 0.5637(2) 0.6625(2) 0.2179(2)
O2 O 0.2502(3) 0.90717(18) 0.3463(2)
N1 N 0.3757(3) 0.6874(2) 0.1937(3)
N2 N 0.2523(3) 0.7894(2) 0.2444(3)
N3 N 0.4894(3) 0.6996(2) 0.3596(3)
N4 N 0.3556(3) 0.7928(2) 0.4147(3)
C1 C 0.3006(3) 0.7064(3) 0.2611(3)
H1 H 0.24270 0.66320 0.25500
C2 C 0.4830(3) 0.6819(3) 0.2523(3)
C3 C 0.2839(3) 0.8367(3) 0.3355(3)
C4 C 0.3788(3) 0.7106(3) 0.3781(3)
H2 H 0.36160 0.66650 0.42550
C5 C 0.5907(3) 0.6911(3) 0.4463(3)
H3 H 0.63940 0.65030 0.42460
H4 H 0.63000 0.74430 0.45760
C6 C 0.4199(3) 0.8290(2) 0.5159(3)
H5 H 0.37690 0.87350 0.53830
H6 H 0.48840 0.85320 0.50460
O3 O 0.5555(3) 0.52444(18) 0.5133(2)
O4 O 0.2965(2) 0.78776(19) 0.6703(2)
N5 N 0.5679(3) 0.6651(2) 0.5469(3)
N6 N 0.4478(3) 0.7669(2) 0.6011(3)
N7 N 0.5348(3) 0.5820(2) 0.6745(3)
N8 N 0.4317(3) 0.6906(2) 0.7407(3)
C7 C 0.5522(3) 0.7222(2) 0.6299(3)
H7 H 0.61660 0.75990 0.65490
C8 C 0.5524(3) 0.5843(3) 0.5726(3)
C9 C 0.3814(3) 0.7521(2) 0.6706(3)
C10 C 0.5373(3) 0.6636(2) 0.7230(3)
H8 H 0.59910 0.66930 0.78980
C11 C 0.5274(3) 0.5065(2) 0.7333(3)
H9 H 0.55970 0.46110 0.70020
H10 H 0.57210 0.51280 0.80880
C12 C 0.3892(3) 0.6650(3) 0.8315(3)
H11 H 0.34530 0.71070 0.85010
H12 H 0.45230 0.65540 0.89480
O5 O 0.3940(3) 0.3818(2) 0.6030(3)
O6 O 0.1480(2) 0.65479(18) 0.7712(2)
N9 N 0.4155(3) 0.4843(2) 0.7345(3)
N10 N 0.3205(3) 0.5910(2) 0.8126(3)
N11 N 0.2687(3) 0.4004(2) 0.7067(3)
N12 N 0.1675(3) 0.5134(2) 0.7654(3)
C13 C 0.3631(3) 0.5072(2) 0.8210(3)
H13 H 0.41250 0.49590 0.89440
C14 C 0.3632(4) 0.4181(3) 0.6745(4)
C15 C 0.2059(3) 0.5932(3) 0.7806(3)
C16 C 0.2568(3) 0.4525(3) 0.7971(3)
H14 H 0.25150 0.41950 0.86140
C17 C 0.2004(3) 0.3290(2) 0.6687(3)
H15 H 0.24550 0.28700 0.64410
H16 H 0.17580 0.30540 0.72980
C18 C 0.0507(3) 0.4929(3) 0.7393(3)
H17 H 0.00930 0.54190 0.75230
H18 H 0.03940 0.44930 0.78920
O7 O 0.1735(2) 0.3015(2) 0.4378(2)
O8 O -0.0935(3) 0.58516(19) 0.5647(2)
N13 N 0.1042(3) 0.3469(2) 0.5808(3)
N14 N 0.0048(3) 0.4653(2) 0.6286(3)
N15 N -0.0051(3) 0.3529(2) 0.4122(3)
N16 N -0.1150(3) 0.4633(2) 0.4651(3)
C19 C 0.0010(3) 0.3778(3) 0.5968(3)
H19 H -0.02770 0.34220 0.64720
C20 C 0.0986(3) 0.3311(2) 0.4734(3)
C21 C -0.0706(3) 0.5120(3) 0.5534(3)
C22 C -0.0778(3) 0.3785(3) 0.4807(3)
H20 H -0.14090 0.33960 0.47420
C23 C -0.0491(3) 0.3221(2) 0.3011(3)
H21 H 0.00190 0.28000 0.28590
H22 H -0.12090 0.29520 0.29590
C24 C -0.1993(4) 0.4923(3) 0.3711(3)
H23 H -0.22980 0.54470 0.39000
H24 H -0.26020 0.45180 0.35410
O9 O 0.0895(3) 0.3566(2) 0.1549(3)
O10 O -0.1508(3) 0.64844(18) 0.2837(3)
N17 N -0.0639(3) 0.3864(2) 0.2191(3)
N18 N -0.1594(3) 0.5052(2) 0.2742(3)
N19 N -0.0386(3) 0.4578(2) 0.0792(3)
N20 N -0.1339(3) 0.5763(2) 0.1318(3)
C25 C -0.1592(3) 0.4417(2) 0.1940(3)
H25 H -0.23010 0.41050 0.17520
C26 C 0.0055(3) 0.3972(3) 0.1527(3)
C27 C -0.1478(3) 0.5834(3) 0.2352(3)
C28 C -0.1420(3) 0.4912(2) 0.0943(3)
H26 H -0.20460 0.48320 0.02870
C29 C 0.0110(4) 0.4843(3) -0.0067(3)
H27 H -0.04820 0.49120 -0.07410
H28 H 0.06060 0.44040 -0.01940
C30 C -0.1443(3) 0.6471(3) 0.0593(4)
H29 H -0.18930 0.63100 -0.01330
H30 H -0.18410 0.69140 0.08640
O11 O 0.2488(3) 0.50149(19) 0.0703(3)
O12 O -0.0305(3) 0.79277(19) 0.1631(3)
N21 N 0.0740(3) 0.5613(2) 0.0155(3)
N22 N -0.0393(3) 0.6788(2) 0.0493(3)
N23 N 0.2235(3) 0.6428(2) 0.0483(3)
N24 N 0.1105(3) 0.7603(2) 0.0820(3)
C31 C 0.0280(3) 0.6434(2) -0.0175(3)
H31 H -0.01220 0.64440 -0.09580
C32 C 0.1878(3) 0.5615(3) 0.0483(3)
C33 C 0.0099(4) 0.7472(3) 0.1054(3)
C34 C 0.1328(3) 0.6997(3) 0.0054(3)
H32 H 0.14080 0.72680 -0.06240
C35 C 0.3383(3) 0.6653(3) 0.0779(3)
H33 H 0.34980 0.71260 0.03340
H34 H 0.38290 0.61880 0.06280
C36 C 0.1887(4) 0.8203(3) 0.1391(3)
H35 H 0.14890 0.87070 0.15000
H36 H 0.23980 0.83490 0.09470
Cl1 Cl 0.40956(10) 0.87919(8) 0.99120(11)
O13 O 0.2091(3) 0.0350(2) 0.1919(3)
H37 H 0.206(4) -0.005(2) 0.247(3)
H38 H 0.193(4) 0.0892(15) 0.215(4)
O14 O 0.2911(3) 0.3073(2) 0.1071(3)
H39 H 0.302(4) 0.294(3) 0.037(2)
H40 H 0.359(2) 0.333(3) 0.148(3)
H41 H 0.230(3) 0.346(2) 0.093(4)
O15 O 0.4726(3) 0.3893(2) 0.1989(3)
H42 H 0.442(4) 0.417(3) 0.253(4)
H43 H 0.517(4) 0.432(3) 0.177(4)
O16 O 0.4284(3) 0.5014(2) 0.3135(3)
H44 H 0.466(4) 0.499(3) 0.3908(17)
H45 H 0.473(4) 0.541(3) 0.286(4)
O17 O 0.5962(3) 0.5759(2) 0.0303(3)
H46 H 0.570(4) 0.592(3) 0.093(3)
H47 H 0.598(5) 0.5162(11) 0.035(4)
O18 O 0.3651(3) 0.2840(2) 0.9216(3)
H48 H 0.441(2) 0.302(3) 0.954(4)
H49 H 0.376(4) 0.250(3) 0.862(3)
O19 O 0.1813(4) 0.1922(3) 0.2614(3)
H50 H 0.154(5) 0.172(3) 0.322(4)
H51 H 0.165(5) 0.2506(13) 0.258(5)
O20 O 0.0466(4) 0.6804(3) 0.4684(4)
H52 H -0.013(4) 0.657(4) 0.495(5)
H53 H 0.045(5) 0.658(4) 0.397(3)
O21 O 0.2411(5) 0.4681(6) 0.3505(6)
H54 H 0.252(8) 0.413(3) 0.326(9)
H55 H 0.316(3) 0.490(5) 0.365(8)
O22 O 0.2389(6) 0.5836(4) 0.5088(5)
H56 H 0.200(6) 0.573(6) 0.433(3)
H57 H 0.182(5) 0.613(5) 0.535(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
O1 C2 1.233 1_555 1_555
O2 C3 1.231 1_555 1_555
N1 C1 1.451 1_555 1_555
N2 C1 1.460 1_555 1_555
N3 C2 1.371 1_555 1_555
N4 C3 1.357 1_555 1_555
C1 H1 0.990 1_555 1_555
C2 N1 1.352 1_555 1_555
C3 N2 1.354 1_555 1_555
C4 N3 1.464 1_555 1_555
H2 C4 0.989 1_555 1_555
C5 N3 1.449 1_555 1_555
H3 C5 0.980 1_555 1_555
H4 C5 0.979 1_555 1_555
C6 N4 1.447 1_555 1_555
H5 C6 0.979 1_555 1_555
H6 C6 0.980 1_555 1_555
O3 C8 1.230 1_555 1_555
O4 C9 1.201 1_555 1_555
N5 C5 1.437 1_555 1_555
N6 C6 1.447 1_555 1_555
N7 C8 1.364 1_555 1_555
N8 C9 1.370 1_555 1_555
C7 N5 1.448 1_555 1_555
H7 C7 0.990 1_555 1_555
C8 N5 1.368 1_555 1_555
C9 N6 1.374 1_555 1_555
C10 N7 1.449 1_555 1_555
H8 C10 0.990 1_555 1_555
C11 N7 1.442 1_555 1_555
H9 C11 0.980 1_555 1_555
H10 C11 0.980 1_555 1_555
C12 N8 1.444 1_555 1_555
H11 C12 0.981 1_555 1_555
H12 C12 0.979 1_555 1_555
O5 C14 1.220 1_555 1_555
O6 C15 1.214 1_555 1_555
N9 C11 1.441 1_555 1_555
N10 C12 1.451 1_555 1_555
N11 C14 1.369 1_555 1_555
N12 C15 1.369 1_555 1_555
C13 N9 1.459 1_555 1_555
H13 C13 0.990 1_555 1_555
C14 N9 1.373 1_555 1_555
C15 N10 1.378 1_555 1_555
C16 N11 1.458 1_555 1_555
H14 C16 0.989 1_555 1_555
C17 N11 1.438 1_555 1_555
H15 C17 0.980 1_555 1_555
H16 C17 0.979 1_555 1_555
C18 N12 1.442 1_555 1_555
H17 C18 0.980 1_555 1_555
H18 C18 0.979 1_555 1_555
O7 C20 1.231 1_555 1_555
O8 C21 1.230 1_555 1_555
N13 C17 1.438 1_555 1_555
N14 C18 1.441 1_555 1_555
N15 C20 1.368 1_555 1_555
N16 C21 1.362 1_555 1_555
C19 N13 1.439 1_555 1_555
H19 C19 0.991 1_555 1_555
C20 N13 1.368 1_555 1_555
C21 N14 1.376 1_555 1_555
C22 N15 1.464 1_555 1_555
H20 C22 0.991 1_555 1_555
C23 N15 1.459 1_555 1_555
H21 C23 0.981 1_555 1_555
H22 C23 0.979 1_555 1_555
C24 N16 1.446 1_555 1_555
H23 C24 0.981 1_555 1_555
H24 C24 0.981 1_555 1_555
O9 C26 1.227 1_555 1_555
O10 C27 1.221 1_555 1_555
N17 C23 1.445 1_555 1_555
N18 C24 1.452 1_555 1_555
N19 C26 1.363 1_555 1_555
N20 C27 1.369 1_555 1_555
C25 N17 1.451 1_555 1_555
H25 C25 0.989 1_555 1_555
C26 N17 1.362 1_555 1_555
C27 N18 1.375 1_555 1_555
C28 N19 1.451 1_555 1_555
H26 C28 0.990 1_555 1_555
C29 N19 1.447 1_555 1_555
H27 C29 0.980 1_555 1_555
H28 C29 0.979 1_555 1_555
C30 N20 1.450 1_555 1_555
H29 C30 0.980 1_555 1_555
H30 C30 0.980 1_555 1_555
O11 C32 1.217 1_555 1_555
O12 C33 1.231 1_555 1_555
N21 C29 1.456 1_555 1_555
N22 C30 1.438 1_555 1_555
N23 C32 1.384 1_555 1_555
N24 C33 1.374 1_555 1_555
C31 N21 1.460 1_555 1_555
H31 C31 0.989 1_555 1_555
C32 N21 1.368 1_555 1_555
C33 N22 1.368 1_555 1_555
C34 N23 1.447 1_555 1_555
H32 C34 0.991 1_555 1_555
C35 N1 1.464 1_555 1_555
H33 C35 0.980 1_555 1_555
H34 C35 0.980 1_555 1_555
C36 N2 1.452 1_555 1_555
H35 C36 0.979 1_555 1_555
H36 C36 0.980 1_555 1_555
O13 H37 0.958 1_555 1_555
H38 O13 0.959 1_555 1_555
O14 H39 0.956 1_555 1_555
H40 O14 0.963 1_555 1_555
H41 O14 0.964 1_555 1_555
O15 H42 0.974 1_555 1_555
H43 O15 0.967 1_555 1_555
O16 H44 0.971 1_555 1_555
H45 O16 0.967 1_555 1_555
O17 H46 0.968 1_555 1_555
H47 O17 0.964 1_555 1_555
O18 H48 0.971 1_555 1_555
H49 O18 0.970 1_555 1_555
O19 H50 0.972 1_555 1_555
H51 O19 0.962 1_555 1_555
O20 H52 0.966 1_555 1_555
H53 O20 0.969 1_555 1_555
O21 H54 0.962 1_555 1_555
H55 O21 0.968 1_555 1_555
O22 H56 0.973 1_555 1_555
H57 O22 0.978 1_555 1_555
N4 C4 1.457 1_555 1_555
C1 C4 1.551 1_555 1_555
N6 C7 1.447 1_555 1_555
N8 C10 1.454 1_555 1_555
C7 C10 1.559 1_555 1_555
N10 C13 1.445 1_555 1_555
N12 C16 1.459 1_555 1_555
C13 C16 1.552 1_555 1_555
N14 C19 1.464 1_555 1_555
N16 C22 1.440 1_555 1_555
C19 C22 1.543 1_555 1_555
N18 C25 1.443 1_555 1_555
N20 C28 1.447 1_555 1_555
C25 C28 1.555 1_555 1_555
N22 C31 1.451 1_555 1_555
N23 C35 1.426 1_555 1_555
N24 C34 1.453 1_555 1_555
N24 C36 1.429 1_555 1_555
C31 C34 1.553 1_555 1_555
#END

data_CSD_CIF_OGIDIT
_audit_creation_date 2015-06-19
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD OGIDIT
_database_code_depnum_ccdc_archive 'CCDC 1018728'
_chemical_formula_sum 'C36 H45 Co1 N6 O10 S4 Sb1'
_chemical_formula_moiety
;
C36 H24 Co1 N6 2+,S4 Sb1 3-,H3 O1 1+,9(H2 O1)
;
_journal_coden_Cambridge 211
_journal_year 2015
_journal_name_full 'J.Coord.Chem. '
loop_
_publ_author_name
"Yun Liu"
"Jialin Lu"
"Fang Wang"
"Yali Shen"
"Chunying Tang"
"Yong Zhang"
"Dingxian Jia"
_chemical_name_systematic
;
Oxonium tris(1,10-phenanthroline)-cobalt tetrasulfido-antimony nonahydrate
;
_cell_volume   2188.383
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.564
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 223
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0479
_refine_ls_wR_factor_gt 0.0479
_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 12.1297(5)
_cell_length_b 14.9167(6)
_cell_length_c 15.1183(6)
_cell_angle_alpha 117.748(5)
_cell_angle_beta 107.508(6)
_cell_angle_gamma 97.404(8)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Co 1.26
N 0.68
O 0.68
S 1.02
Sb 1.39
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sb1 Sb 0.14649(8) 0.41247(6) 0.28706(7)
S1 S -0.0140(4) 0.4796(3) 0.2597(4)
S2 S 0.1338(4) 0.2739(3) 0.1206(3)
S3 S 0.3340(3) 0.5444(3) 0.3695(3)
S4 S 0.1370(5) 0.3425(4) 0.3957(4)
Co1 Co 0.64782(10) 0.84662(8) 0.18870(8)
N1 N 0.4621(7) 0.8189(5) 0.1131(5)
N2 N 0.6433(7) 0.8871(6) 0.0717(6)
N3 N 0.8405(7) 0.8976(6) 0.2683(6)
N4 N 0.6815(6) 1.0022(5) 0.3151(6)
N5 N 0.6266(7) 0.7761(6) 0.2769(6)
N6 N 0.6419(7) 0.6902(6) 0.0817(6)
C1 C 0.3705(8) 0.7870(6) 0.1359(7)
H1 H 0.39020 0.77890 0.19630
C2 C 0.2485(9) 0.7657(7) 0.0744(8)
H2 H 0.18780 0.74650 0.09480
C3 C 0.2184(9) 0.7729(8) -0.0153(9)
H3 H 0.13590 0.75610 -0.05890
C4 C 0.3094(9) 0.8055(7) -0.0439(7)
C5 C 0.2848(11) 0.8134(9) -0.1362(8)
H4 H 0.20360 0.79600 -0.18300
C6 C 0.3789(11) 0.8464(10) -0.1591(8)
H5 H 0.36060 0.85130 -0.22140
C7 C 0.5019(11) 0.8729(8) -0.0902(8)
C8 C 0.5999(12) 0.9082(9) -0.1088(8)
H6 H 0.58570 0.91240 -0.17120
C9 C 0.7176(12) 0.9370(8) -0.0352(9)
H7 H 0.78440 0.96490 -0.04440
C10 C 0.736(1) 0.9234(8) 0.0551(9)
H8 H 0.81600 0.94080 0.10420
C11 C 0.5309(9) 0.8647(7) 0.0030(7)
C12 C 0.4300(9) 0.8264(6) 0.0226(7)
C13 C 0.9188(10) 0.8442(8) 0.2464(8)
H9 H 0.88800 0.77260 0.18760
C14 C 1.043(1) 0.8903(9) 0.3069(9)
H10 H 1.09440 0.84880 0.29020
C15 C 1.091(1) 0.9911(10) 0.3875(9)
H11 H 1.17600 1.02220 0.42660
C16 C 1.0119(10) 1.0532(9) 0.4153(9)
C17 C 1.0530(11) 1.1652(9) 0.4978(9)
H12 H 1.13720 1.20200 0.53640
C18 C 0.9747(10) 1.2189(9) 0.5213(9)
H13 H 1.00520 1.29150 0.57770
C19 C 0.8442(9) 1.1669(7) 0.4613(7)
C20 C 0.7615(11) 1.2174(8) 0.4837(8)
H14 H 0.78720 1.28960 0.54040
C21 C 0.639(1) 1.1605(8) 0.4212(8)
H15 H 0.58030 1.19420 0.43460
C22 C 0.6025(9) 1.0542(7) 0.3391(7)
H16 H 0.51850 1.01670 0.29830
C23 C 0.8012(9) 1.0592(7) 0.3769(7)
C24 C 0.8875(8) 1.0005(8) 0.3523(7)
C25 C 0.6087(9) 0.8174(8) 0.3679(7)
H17 H 0.59890 0.88540 0.39780
C26 C 0.6038(9) 0.7614(10) 0.4213(8)
H18 H 0.58890 0.79120 0.48500
C27 C 0.6208(10) 0.6645(9) 0.3802(8)
H19 H 0.62030 0.62790 0.41680
C28 C 0.6388(10) 0.6191(8) 0.2845(9)
C29 C 0.6568(10) 0.5148(8) 0.2331(9)
H20 H 0.65790 0.47490 0.26630
C30 C 0.6719(11) 0.4748(9) 0.1385(11)
H21 H 0.68730 0.40920 0.10930
C31 C 0.6651(10) 0.5299(7) 0.0814(9)
C32 C 0.6731(11) 0.4916(8) -0.0226(10)
H22 H 0.68690 0.42570 -0.05720
C33 C 0.6614(11) 0.5466(8) -0.0707(9)
H23 H 0.66100 0.51830 -0.14090
C34 C 0.6496(10) 0.6500(8) -0.0136(8)
H24 H 0.64720 0.69130 -0.04540
C35 C 0.6484(8) 0.6319(6) 0.1287(7)
C36 C 0.6385(8) 0.6789(7) 0.2340(8)
O1 O 0.9974(10) 0.1067(9) 0.1635(11)
H25 H 0.98840 0.15610 0.21460
H26 H 1.00760 0.13340 0.12760
O2 O 0.0509(17) 0.6486(16) 0.1932(18)
H27 H 0.03310 0.60720 0.21300
H28 H 0.03950 0.60530 0.12910
O3 O 0.2944(10) 0.7129(7) 0.2861(7)
H29 H 0.23640 0.68230 0.29130
H30 H 0.35180 0.69560 0.31250
O4 O 0.3824(8) 0.9452(6) 0.4161(6)
H31 H 0.34960 0.99320 0.43010
H32 H 0.33450 0.89650 0.41270
O5 O 0.3080(8) 0.0198(7) 0.2751(7)
H33 H 0.28550 0.07220 0.28300
H34 H 0.24390 -0.03110 0.23290
O6 O 0.6484(11) 0.7658(7) 0.6444(8)
H35 H 0.70270 0.73950 0.63280
H36 H 0.62810 0.73830 0.67880
O7 O 0.4344(17) 0.3536(14) 0.2651(15)
H37 H 0.40580 0.29960 0.20250
H38 H 0.43200 0.40150 0.25170
O8 O 0.362(3) 0.6188(18) 0.6132(16)
H39 H 0.35330 0.64530 0.57490
H40 H 0.42820 0.60770 0.61560
H41 H 0.31370 0.55730 0.56830
O9 O 0.859(3) 0.4165(17) 0.3964(15)
H42 H 0.89910 0.37720 0.40180
H43 H 0.91170 0.46740 0.40920
O10 O 0.0752(10) 0.9355(8) 0.1069(8)
H44 H 0.01610 0.95810 0.10540
H45 H 0.04120 0.87180 0.05710
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
Sb1 S1 2.317 1_555 1_555
S2 Sb1 2.339 1_555 1_555
S3 Sb1 2.336 1_555 1_555
S4 Sb1 2.341 1_555 1_555
Co1 N1 2.079 1_555 1_555
N1 C1 1.352 1_555 1_555
N2 Co1 2.107 1_555 1_555
N3 Co1 2.118 1_555 1_555
N4 Co1 2.088 1_555 1_555
N5 Co1 2.096 1_555 1_555
N6 Co1 2.107 1_555 1_555
C1 H1 0.940 1_555 1_555
C2 C1 1.390 1_555 1_555
H2 C2 0.940 1_555 1_555
C3 C2 1.353 1_555 1_555
H3 C3 0.940 1_555 1_555
C4 C3 1.409 1_555 1_555
C5 C4 1.401 1_555 1_555
H4 C5 0.939 1_555 1_555
C6 C5 1.384 1_555 1_555
H5 C6 0.940 1_555 1_555
C7 C6 1.413 1_555 1_555
C8 C7 1.395 1_555 1_555
H6 C8 0.940 1_555 1_555
C9 C8 1.379 1_555 1_555
H7 C9 0.940 1_555 1_555
C10 N2 1.327 1_555 1_555
H8 C10 0.939 1_555 1_555
C11 N2 1.325 1_555 1_555
C12 N1 1.367 1_555 1_555
C13 N3 1.336 1_555 1_555
H9 C13 0.940 1_555 1_555
C14 C13 1.377 1_555 1_555
H10 C14 0.940 1_555 1_555
C15 C14 1.314 1_555 1_555
H11 C15 0.939 1_555 1_555
C16 C15 1.437 1_555 1_555
C17 C16 1.437 1_555 1_555
H12 C17 0.940 1_555 1_555
C18 C17 1.343 1_555 1_555
H13 C18 0.940 1_555 1_555
C19 C18 1.447 1_555 1_555
C20 C19 1.360 1_555 1_555
H14 C20 0.941 1_555 1_555
C21 C20 1.380 1_555 1_555
H15 C21 0.941 1_555 1_555
C22 N4 1.338 1_555 1_555
H16 C22 0.941 1_555 1_555
C23 N4 1.353 1_555 1_555
C24 N3 1.348 1_555 1_555
C25 N5 1.321 1_555 1_555
H17 C25 0.940 1_555 1_555
C26 C25 1.413 1_555 1_555
H18 C26 0.940 1_555 1_555
C27 C26 1.355 1_555 1_555
H19 C27 0.942 1_555 1_555
C28 C27 1.384 1_555 1_555
C29 C28 1.461 1_555 1_555
H20 C29 0.939 1_555 1_555
C30 C29 1.351 1_555 1_555
H21 C30 0.939 1_555 1_555
C31 C30 1.436 1_555 1_555
C32 C31 1.441 1_555 1_555
H22 C32 0.940 1_555 1_555
C33 C32 1.321 1_555 1_555
H23 C33 0.940 1_555 1_555
C34 N6 1.317 1_555 1_555
H24 C34 0.940 1_555 1_555
C35 N6 1.352 1_555 1_555
C36 N5 1.334 1_555 1_555
O1 H25 0.833 1_555 1_555
H26 O1 0.835 1_555 1_555
O2 H27 0.833 1_555 1_555
H28 O2 0.830 1_555 1_555
O3 H29 0.833 1_555 1_555
H30 O3 0.828 1_555 1_555
O4 H31 0.836 1_555 1_555
H32 O4 0.840 1_555 1_555
O5 H33 0.829 1_555 1_555
H34 O5 0.828 1_555 1_555
O6 H35 0.831 1_555 1_555
H36 O6 0.865 1_555 1_555
O7 H37 0.828 1_555 1_555
H38 O7 0.830 1_555 1_555
O8 H39 0.831 1_555 1_555
H40 O8 0.834 1_555 1_555
H41 O8 0.829 1_555 1_555
O9 H42 0.825 1_555 1_555
H43 O9 0.828 1_555 1_555
O10 H44 0.829 1_555 1_555
H45 O10 0.828 1_555 1_555
C4 C12 1.398 1_555 1_555
C7 C11 1.413 1_555 1_555
C9 C10 1.429 1_555 1_555
C11 C12 1.452 1_555 1_555
C16 C24 1.391 1_555 1_555
C19 C23 1.399 1_555 1_555
C21 C22 1.381 1_555 1_555
C23 C24 1.472 1_555 1_555
C28 C36 1.418 1_555 1_555
C31 C35 1.422 1_555 1_555
C33 C34 1.427 1_555 1_555
C35 C36 1.462 1_555 1_555
#END

data_CSD_CIF_PAHHAJ
_audit_creation_date 2012-03-05
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD PAHHAJ
_database_code_depnum_ccdc_archive 'CCDC 818580'
_chemical_formula_sum 'C52 H46 Br2 F12 O18 P2 S4'
_chemical_formula_moiety
;
C48 H40 Br2 O4 P2 2+,2(H3 O1 1+),4(C1 F3 O3 S1 1-)
;
_journal_coden_Cambridge 1135
_journal_volume 21
_journal_year 2011
_journal_page_first 346
_journal_name_full 'Mendeleev Commun. '
loop_
_publ_author_name
"N.R.Khasiyatullina"
"V.F.Mironov"
"A.V.Bogdanov"
"D.B.Krivolapov"
"I.A.Litvinov"
_chemical_name_systematic
;
1,4-bis(6-Bromo-1,2-dihydroxynaphthalen-4-yl(diphenyl)phosphonio)butane 
bis(oxonium) tetrakis(trifluoromethanesulfonate)
;
_chemical_melting_point 401.15
_cell_volume   1575.227
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.62
_exptl_special_details
;
Melting point range 401.15-404.15K

;
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 296
#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 9.3242(10)
_cell_length_b 11.4761(12)
_cell_length_c 15.6236(16)
_cell_angle_alpha 76.264(1)
_cell_angle_beta 76.359(1)
_cell_angle_gamma 83.466(1)
_cell_formula_units_Z 1
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Br 1.21
F 0.64
O 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
Br1 Br 0.17691(5) 0.77837(4) 0.07345(3)
P1 P 0.42517(8) 0.98237(6) 0.29795(5)
S1 S 0.82695(11) 0.29898(8) 0.22674(7)
S2 S 0.30629(12) 0.41677(9) 0.43136(8)
C1 C 0.4746(3) 1.1994(3) 0.18151(19)
H1 H 0.50970 1.21710 0.22770
O1 O 0.5325(3) 1.3956(2) 0.08707(16)
C2 C 0.3632(3) 1.0599(3) 0.12427(18)
C3 C 0.3644(3) 1.1497(3) 0.04403(18)
C4 C 0.2429(3) 0.9336(3) 0.35022(18)
C5 C 0.4791(3) 1.0542(2) 0.37598(17)
H2 H 0.57810 1.08150 0.35070
H3 H 0.41260 1.12410 0.38380
C6 C 0.4233(4) 1.2606(3) 0.03402(19)
C7 C 0.4761(4) 0.9692(3) 0.46801(19)
C8 C 0.4201(3) 1.0885(3) 0.19405(18)
C9 C 0.2515(4) 0.9293(3) 0.0625(2)
O2 O 0.7001(4) 0.4045(4) 0.4235(2)
C10 C 0.5619(3) 0.8614(3) 0.27925(18)
C11 C 0.3060(3) 0.9496(3) 0.1314(2)
H4 H 0.30500 0.88960 0.18330
C12 C 0.1243(4) 1.0153(3) 0.3374(2)
H5 H 0.14060 1.09020 0.29890
O3 O 0.4233(3) 1.3439(2) -0.04378(16)
C13 C 0.4786(3) 1.2855(3) 0.1016(2)
C14 C 0.7074(4) 0.8844(3) 0.2696(2)
H6 H 0.73050 0.95870 0.27490
C15 C 0.5285(4) 0.7512(3) 0.2701(2)
H7 H 0.43090 0.73460 0.27610
C16 C 0.2493(4) 1.0175(4) -0.0160(2)
H8 H 0.21000 1.00300 -0.06170
C17 C 0.2170(4) 0.8226(3) 0.4078(2)
H9 H 0.29560 0.76730 0.41780
O4 O 0.7095(3) 0.3827(2) 0.2060(2)
C18 C 0.3049(4) 1.1237(4) -0.0246(2)
H10 H 0.30450 1.18210 -0.07720
O5 O 0.4367(3) 0.4819(3) 0.4068(2)
C19 C -0.0163(4) 0.9863(4) 0.3810(3)
H11 H -0.09530 1.04180 0.37270
C20 C 0.6435(5) 0.6649(3) 0.2518(2)
H12 H 0.62240 0.59110 0.24440
O6 O 0.8171(4) 0.1799(3) 0.2177(3)
F1 F 1.1066(4) 0.2843(4) 0.1637(3)
C21 C 0.0738(5) 0.7942(4) 0.4506(3)
H13 H 0.05590 0.71940 0.48880
O7 O 0.8640(3) 0.3031(3) 0.3102(2)
C22 C 0.7854(5) 0.6886(4) 0.2447(3)
H14 H 0.86090 0.62980 0.23470
F2 F 1.0109(4) 0.4621(3) 0.1465(3)
C23 C -0.0414(4) 0.8760(4) 0.4367(3)
H15 H -0.13760 0.85640 0.46550
F3 F 0.9781(6) 0.3507(4) 0.0642(2)
C24 C 0.8185(5) 0.7983(4) 0.2521(3)
H16 H 0.91650 0.81470 0.24520
O8 O 0.2021(3) 0.4508(3) 0.5053(2)
F4 F 0.1924(5) 0.5880(4) 0.3233(3)
F5 F 0.0915(5) 0.4286(5) 0.3516(3)
F6 F 0.3027(6) 0.4519(5) 0.2638(3)
O9 O 0.3268(6) 0.2924(3) 0.4389(3)
C25 C 0.9905(6) 0.3512(5) 0.1445(4)
C26 C 0.2190(6) 0.4700(5) 0.3382(4)
H17 H 0.599(4) 1.399(4) 0.118(3)
H18 H 0.376(4) 0.951(3) 0.489(2)
H19 H 0.538(4) 0.896(3) 0.464(2)
H20 H 0.456(5) 1.411(3) -0.039(3)
H21 H 0.760(5) 0.363(5) 0.382(3)
H22 H 0.603(3) 0.428(6) 0.420(5)
H23 H 0.751(5) 0.466(3) 0.387(3)
Br1A Br 0.82309(5) 1.22163(4) 0.92655(3)
P1A P 0.57483(8) 1.01763(6) 0.70205(5)
C1A C 0.5254(3) 0.8006(3) 0.81849(19)
H1A H 0.49030 0.78290 0.77230
O1A O 0.4675(3) 0.6044(2) 0.91293(16)
C2A C 0.6368(3) 0.9401(3) 0.87573(18)
C3A C 0.6356(3) 0.8503(3) 0.95597(18)
C4A C 0.7571(3) 1.0664(3) 0.64978(18)
C5A C 0.5209(3) 0.9458(2) 0.62402(17)
H2A H 0.42190 0.91850 0.64930
H3A H 0.58740 0.87590 0.61620
C6A C 0.5767(4) 0.7394(3) 0.96598(19)
C7A C 0.5239(4) 1.0308(3) 0.53199(19)
C8A C 0.5799(3) 0.9115(3) 0.80595(18)
C9A C 0.7485(4) 1.0707(3) 0.9375(2)
C10A C 0.4381(3) 1.1386(3) 0.72075(18)
C11A C 0.6940(3) 1.0504(3) 0.8686(2)
H4A H 0.69500 1.11040 0.81670
C12A C 0.8757(4) 0.9847(3) 0.6626(2)
H5A H 0.85940 0.90980 0.70110
O3A O 0.5767(3) 0.6561(2) 1.04378(16)
C13A C 0.5214(3) 0.7145(3) 0.8984(2)
C14A C 0.2926(4) 1.1156(3) 0.7304(2)
H6A H 0.26950 1.04130 0.72510
C15A C 0.4715(4) 1.2488(3) 0.7299(2)
H7A H 0.56910 1.26540 0.72390
C16A C 0.7507(4) 0.9825(4) 1.0160(2)
H8A H 0.79000 0.99700 1.06170
C17A C 0.7830(4) 1.1774(3) 0.5922(2)
H9A H 0.70440 1.23270 0.58220
C18A C 0.6951(4) 0.8763(4) 1.0246(2)
H10A H 0.69550 0.81790 1.07720
C19A C 1.0163(4) 1.0137(4) 0.6190(3)
H11A H 1.09530 0.95820 0.62730
C20A C 0.3565(5) 1.3351(3) 0.7482(2)
H12A H 0.37760 1.40890 0.75560
C21A C 0.9262(5) 1.2058(4) 0.5494(3)
H13A H 0.94410 1.28060 0.51120
C22A C 0.2146(5) 1.3114(4) 0.7553(3)
H14A H 0.13910 1.37020 0.76530
C23A C 1.0414(4) 1.1240(4) 0.5633(3)
H15A H 1.13760 1.14360 0.53450
C24A C 0.1815(5) 1.2017(4) 0.7479(3)
H16A H 0.08350 1.18530 0.75480
H17A H 0.401(4) 0.601(4) 0.882(3)
H18A H 0.624(4) 1.049(3) 0.511(2)
H19A H 0.462(4) 1.104(3) 0.536(2)
H20A H 0.544(5) 0.589(3) 1.039(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
Br1 C9 1.895 1_555 1_555
P1 C4 1.793 1_555 1_555
S1 O4 1.417 1_555 1_555
S2 O5 1.427 1_555 1_555
C1 H1 0.930 1_555 1_555
O1 C13 1.362 1_555 1_555
C2 C3 1.420 1_555 1_555
C3 C6 1.404 1_555 1_555
C4 C12 1.386 1_555 1_555
C5 P1 1.811 1_555 1_555
H2 C5 0.970 1_555 1_555
H3 C5 0.970 1_555 1_555
C6 O3 1.356 1_555 1_555
C7 C5 1.530 1_555 1_555
C8 P1 1.790 1_555 1_555
C9 C11 1.369 1_555 1_555
O2 H21 0.935 1_555 1_555
C10 P1 1.803 1_555 1_555
C11 C2 1.399 1_555 1_555
H4 C11 0.930 1_555 1_555
C12 H5 0.930 1_555 1_555
O3 H20 0.885 1_555 1_555
C13 C1 1.392 1_555 1_555
C14 C10 1.378 1_555 1_555
H6 C14 0.930 1_555 1_555
C15 C10 1.383 1_555 1_555
H7 C15 0.930 1_555 1_555
C16 C9 1.395 1_555 1_555
H8 C16 0.930 1_555 1_555
C17 C4 1.383 1_555 1_555
H9 C17 0.930 1_555 1_555
C18 C3 1.420 1_555 1_555
H10 C18 0.929 1_555 1_555
C19 C12 1.365 1_555 1_555
H11 C19 0.930 1_555 1_555
C20 C15 1.400 1_555 1_555
H12 C20 0.930 1_555 1_555
O6 S1 1.422 1_555 1_555
F1 C25 1.306 1_555 1_555
C21 C17 1.382 1_555 1_555
H13 C21 0.929 1_555 1_555
O7 S1 1.438 1_555 1_555
C22 C20 1.355 1_555 1_555
H14 C22 0.930 1_555 1_555
F2 C25 1.317 1_555 1_555
C23 C19 1.365 1_555 1_555
H15 C23 0.930 1_555 1_555
F3 C25 1.288 1_555 1_555
C24 C14 1.373 1_555 1_555
H16 C24 0.930 1_555 1_555
O8 S2 1.425 1_555 1_555
F4 C26 1.323 1_555 1_555
F5 C26 1.283 1_555 1_555
F6 C26 1.286 1_555 1_555
O9 S2 1.399 1_555 1_555
C25 S1 1.804 1_555 1_555
C26 S2 1.783 1_555 1_555
H17 O1 0.881 1_555 1_555
H18 C7 0.943 1_555 1_555
H19 C7 0.970 1_555 1_555
H22 O2 0.925 1_555 1_555
H23 O2 0.898 1_555 1_555
Br1A C9A 1.895 1_555 1_555
P1A C4A 1.793 1_555 1_555
C1A H1A 0.930 1_555 1_555
O1A C13A 1.362 1_555 1_555
C2A C3A 1.420 1_555 1_555
C3A C6A 1.404 1_555 1_555
C4A C12A 1.386 1_555 1_555
C5A P1A 1.811 1_555 1_555
H2A C5A 0.970 1_555 1_555
H3A C5A 0.970 1_555 1_555
C6A O3A 1.356 1_555 1_555
C7A C7 1.522 1_555 1_555
C8A P1A 1.790 1_555 1_555
C9A C11A 1.369 1_555 1_555
C10A P1A 1.803 1_555 1_555
C11A C2A 1.399 1_555 1_555
H4A C11A 0.930 1_555 1_555
C12A H5A 0.930 1_555 1_555
O3A H20A 0.885 1_555 1_555
C13A C1A 1.392 1_555 1_555
C14A C10A 1.378 1_555 1_555
H6A C14A 0.930 1_555 1_555
C15A C10A 1.383 1_555 1_555
H7A C15A 0.930 1_555 1_555
C16A C9A 1.395 1_555 1_555
H8A C16A 0.930 1_555 1_555
C17A C4A 1.383 1_555 1_555
H9A C17A 0.930 1_555 1_555
C18A C3A 1.420 1_555 1_555
H10A C18A 0.929 1_555 1_555
C19A C12A 1.365 1_555 1_555
H11A C19A 0.930 1_555 1_555
C20A C15A 1.400 1_555 1_555
H12A C20A 0.930 1_555 1_555
C21A C17A 1.382 1_555 1_555
H13A C21A 0.929 1_555 1_555
C22A C20A 1.355 1_555 1_555
H14A C22A 0.930 1_555 1_555
C23A C19A 1.365 1_555 1_555
H15A C23A 0.930 1_555 1_555
C24A C14A 1.373 1_555 1_555
H16A C24A 0.930 1_555 1_555
H17A O1A 0.881 1_555 1_555
H18A C7A 0.943 1_555 1_555
H19A C7A 0.970 1_555 1_555
C1 C8 1.378 1_555 1_555
C2 C8 1.435 1_555 1_555
C6 C13 1.377 1_555 1_555
C16 C18 1.344 1_555 1_555
C21 C23 1.366 1_555 1_555
C22 C24 1.367 1_555 1_555
C1A C8A 1.378 1_555 1_555
C2A C8A 1.435 1_555 1_555
C5A C7A 1.530 1_555 1_555
C6A C13A 1.377 1_555 1_555
C16A C18A 1.344 1_555 1_555
C21A C23A 1.366 1_555 1_555
C22A C24A 1.367 1_555 1_555
#END

data_CSD_CIF_PAZHOP
_audit_creation_date 2012-10-16
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD PAZHOP
_database_code_depnum_ccdc_archive 'CCDC 798656'
_chemical_formula_sum 'C38 H43 Fe1 N8 O4'
_chemical_formula_moiety
;
C32 H34 N2 2+,C6 Fe1 N6 3-,H3 O1 1+,3(H2 O1)
;
_journal_coden_Cambridge 1186
_journal_volume 24
_journal_year 2012
_journal_page_first 415
_journal_name_full 'Supramol.Chem. '
loop_
_publ_author_name
"Fang Guo"
"Lei Li"
"Yi-Ning Zhang"
"Jian Tong"
"Chun-Liang Song"
"Fang Xia"
"Wen-Sheng Guo"
_chemical_name_systematic
;
N,N,N',N'-Tetrabenzyl-2-butyne-1,4-diaminium oxonium hexacyano-iron trihydrate
;
_cell_volume   1997.250
_exptl_crystal_density_diffrn 1.218
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0373
_refine_ls_wR_factor_gt 0.0373
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2'
_symmetry_Int_Tables_number 5
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
_cell_length_a 14.657(17)
_cell_length_b 15.761(17)
_cell_length_c 8.723(10)
_cell_angle_alpha 90
_cell_angle_beta 97.63(3)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
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 0.00000 0.47073(11) 0.50000
N1 N -0.00703(13) 0.4719(5) 0.14739(17)
N2 N 0.00000 0.2768(2) 0.50000
N3 N 0.21305(10) 0.4693(5) 0.55200(18)
N4 N 0.00000 0.6696(3) 0.50000
N5 N 0.29996(9) 0.4690(4) 0.87277(15)
H1 H 0.25770 0.46850 0.78640
C1 C -0.00348(12) 0.4697(5) 0.27970(19)
C2 C 0.00000 0.3465(2) 0.50000
C3 C 0.13349(12) 0.4710(5) 0.53010(17)
C4 C 0.00000 0.5914(4) 0.50000
C5 C 0.2820(2) 0.54935(18) 0.9616(3)
H2 H 0.21980 0.54640 0.98770
H3 H 0.32350 0.54940 1.05790
C6 C 0.2929(2) 0.63364(18) 0.8804(3)
C7 C 0.3717(2) 0.6810(2) 0.9190(4)
H4 H 0.41860 0.66320 0.99460
C8 C 0.3778(3) 0.7590(2) 0.8367(5)
H5 H 0.43040 0.79200 0.85980
C9 C 0.3113(3) 0.7868(2) 0.7282(4)
H6 H 0.31710 0.83760 0.67610
C10 C 0.2362(3) 0.7381(3) 0.6978(4)
H7 H 0.18970 0.75820 0.62380
C11 C 0.2214(2) 0.6625(2) 0.7644(4)
H8 H 0.16800 0.63130 0.73640
C12 C 0.2793(3) 0.39222(17) 0.9688(4)
H9 H 0.32050 0.39210 1.06550
H10 H 0.21670 0.39600 0.99300
C13 C 0.2907(2) 0.3115(2) 0.8833(4)
C14 C 0.2242(3) 0.2803(2) 0.7751(4)
H11 H 0.17020 0.31160 0.75340
C15 C 0.2310(3) 0.2030(2) 0.6922(5)
H12 H 0.18420 0.18360 0.61800
C16 C 0.3136(3) 0.1584(2) 0.7311(5)
H13 H 0.32230 0.10770 0.68040
C17 C 0.3837(3) 0.1878(3) 0.8443(6)
H14 H 0.43830 0.15770 0.86810
C18 C 0.3693(3) 0.2610(2) 0.9172(5)
H15 H 0.41460 0.27920 0.99520
C19 C 0.39323(12) 0.4687(5) 0.81806(19)
H16 H 0.39900 0.41850 0.75590
H17 H 0.39850 0.51800 0.75310
C20 C 0.46895(12) 0.4700(6) 0.9487(2)
O1 O 1.00000 0.8491(2) 0.50000
H18 H 1.0108(10) 0.835(1) 0.5924(7)
H19? H 1.0341(7) 0.8371(12) 0.4351(9)
O2 O 0.50000 0.5905(2) 0.50000
H20 H 0.50000 0.6448(4) 0.50000
H21 H 0.5245(17) 0.5671(7) 0.5832(15)
O3 O 0.37073(12) 0.4700(5) 0.3593(2)
H22 H 0.3317(6) 0.4443(7) 0.4074(16)
H23 H 0.3988(9) 0.5115(7) 0.408(2)
H24? H -0.002(3) 0.473(10) 0.073(3)
N1A N 0.00703(13) 0.4719(5) 0.85261(17)
N3A N -0.21305(10) 0.4693(5) 0.44800(18)
N5A N 0.70004(9) 0.4690(4) 1.12723(15)
H1A H 0.74230 0.46850 1.21360
C1A C 0.00348(12) 0.4697(5) 0.72030(19)
C3A C -0.13349(12) 0.4710(5) 0.46990(17)
C5A C 0.7180(2) 0.54935(18) 1.0384(3)
H2A H 0.78020 0.54640 1.01230
H3A H 0.67650 0.54940 0.94210
C6A C 0.7071(2) 0.63364(18) 1.1196(3)
C7A C 0.6283(2) 0.6810(2) 1.0810(4)
H4A H 0.58140 0.66320 1.00540
C8A C 0.6222(3) 0.7590(2) 1.1633(5)
H5A H 0.56960 0.79200 1.14020
C9A C 0.6887(3) 0.7868(2) 1.2718(4)
H6A H 0.68290 0.83760 1.32390
C10A C 0.7638(3) 0.7381(3) 1.3022(4)
H7A H 0.81030 0.75820 1.37620
C11A C 0.7786(2) 0.6625(2) 1.2356(4)
H8A H 0.83200 0.63130 1.26360
C12A C 0.7207(3) 0.39222(17) 1.0312(4)
H9A H 0.67950 0.39210 0.93450
H10A H 0.78330 0.39600 1.00700
C13A C 0.7093(2) 0.3115(2) 1.1167(4)
C14A C 0.7758(3) 0.2803(2) 1.2249(4)
H11A H 0.82980 0.31160 1.24660
C15A C 0.7690(3) 0.2030(2) 1.3078(5)
H12A H 0.81580 0.18360 1.38200
C16A C 0.6864(3) 0.1584(2) 1.2689(5)
H13A H 0.67770 0.10770 1.31960
C17A C 0.6163(3) 0.1878(3) 1.1557(6)
H14A H 0.56170 0.15770 1.13190
C18A C 0.6307(3) 0.2610(2) 1.0828(5)
H15A H 0.58540 0.27920 1.00480
C19A C 0.60677(12) 0.4687(5) 1.18194(19)
H16A H 0.60100 0.41850 1.24410
H17A H 0.60150 0.51800 1.24690
C20A C 0.53105(12) 0.4700(6) 1.0513(2)
H18A H 0.9892(10) 0.835(1) 0.4076(7)
H21A H 0.4755(17) 0.5671(7) 0.4168(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
Fe1 C1 1.916 1_555 1_555
N1 C1 1.149 1_555 1_555
N2 C2 1.099 1_555 1_555
N3 C3 1.157 1_555 1_555
N4 C4 1.233 1_555 1_555
N5 H1 0.910 1_555 1_555
C2 Fe1 1.958 1_555 1_555
C3 Fe1 1.939 1_555 1_555
C4 Fe1 1.902 1_555 1_555
C5 N5 1.526 1_555 1_555
H2 C5 0.970 1_555 1_555
H3 C5 0.970 1_555 1_555
C6 C5 1.524 1_555 1_555
C7 C6 1.379 1_555 1_555
H4 C7 0.930 1_555 1_555
C8 C7 1.432 1_555 1_555
H5 C8 0.930 1_555 1_555
C9 C8 1.339 1_555 1_555
H6 C9 0.930 1_555 1_555
C10 C9 1.339 1_555 1_555
H7 C10 0.930 1_555 1_555
C11 C6 1.431 1_555 1_555
H8 C11 0.929 1_555 1_555
C12 N5 1.525 1_555 1_555
H9 C12 0.970 1_555 1_555
H10 C12 0.970 1_555 1_555
C13 C12 1.495 1_555 1_555
C14 C13 1.356 1_555 1_555
H11 C14 0.931 1_555 1_555
C15 C14 1.427 1_555 1_555
H12 C15 0.930 1_555 1_555
C16 C15 1.402 1_555 1_555
H13 C16 0.930 1_555 1_555
C17 C16 1.406 1_555 1_555
H14 C17 0.930 1_555 1_555
C18 C13 1.399 1_555 1_555
H15 C18 0.931 1_555 1_555
C19 N5 1.507 1_555 1_555
H16 C19 0.969 1_555 1_555
H17 C19 0.971 1_555 1_555
C20 C19 1.482 1_555 1_555
O1 H18 0.831 1_555 1_555
O2 H20 0.856 1_555 1_555
H21 O2 0.850 1_555 1_555
O3 H22 0.855 1_555 1_555
H23 O3 0.855 1_555 1_555
N1A C1A 1.149 1_555 1_555
N3A C3A 1.157 1_555 1_555
N5A H1A 0.910 1_555 1_555
C1A Fe1 1.916 1_555 1_555
C3A Fe1 1.939 1_555 1_555
C5A N5A 1.526 1_555 1_555
H2A C5A 0.970 1_555 1_555
H3A C5A 0.970 1_555 1_555
C6A C5A 1.524 1_555 1_555
C7A C6A 1.379 1_555 1_555
H4A C7A 0.930 1_555 1_555
C8A C7A 1.432 1_555 1_555
H5A C8A 0.930 1_555 1_555
C9A C8A 1.339 1_555 1_555
H6A C9A 0.930 1_555 1_555
C10A C9A 1.339 1_555 1_555
H7A C10A 0.930 1_555 1_555
C11A C6A 1.431 1_555 1_555
H8A C11A 0.929 1_555 1_555
C12A N5A 1.525 1_555 1_555
H9A C12A 0.970 1_555 1_555
H10A C12A 0.970 1_555 1_555
C13A C12A 1.495 1_555 1_555
C14A C13A 1.356 1_555 1_555
H11A C14A 0.931 1_555 1_555
C15A C14A 1.427 1_555 1_555
H12A C15A 0.930 1_555 1_555
C16A C15A 1.402 1_555 1_555
H13A C16A 0.930 1_555 1_555
C17A C16A 1.406 1_555 1_555
H14A C17A 0.930 1_555 1_555
C18A C13A 1.399 1_555 1_555
H15A C18A 0.931 1_555 1_555
C19A N5A 1.507 1_555 1_555
H16A C19A 0.969 1_555 1_555
H17A C19A 0.971 1_555 1_555
C20A C20 1.189 1_555 1_555
H18A O1 0.831 1_555 1_555
H21A O2 0.850 1_555 1_555
C10 C11 1.356 1_555 1_555
C17 C18 1.347 1_555 1_555
C10A C11A 1.356 1_555 1_555
C17A C18A 1.347 1_555 1_555
C19A C20A 1.482 1_555 1_555
#END

data_CSD_CIF_PYDCNI07
_audit_creation_date 2014-05-09
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD PYDCNI07
_database_code_depnum_ccdc_archive 'CCDC 975086'
_chemical_formula_sum 'C14 H14 N2 Ni1 O11'
_chemical_formula_moiety
;
C14 H7 N2 Ni1 O8 1-,2(H2 O1),H3 O1 1+
;
_journal_coden_Cambridge 1350
_journal_volume 16
_journal_year 2014
_journal_page_first 5352
_journal_name_full 'CrystEngComm '
loop_
_publ_author_name
"M.Mirzaei"
"H.Eshtiagh-Hosseini"
"Z.Karrabi"
"K.Molcanov"
"E.Eydizadeh"
"J.T.Mague"
"A.Bauza"
"A.Frontera"
_chemical_name_systematic
;
Oxonium (hydrogen 
pyridine-2,6-dicarboxylato)-(pyridine-2,6-dicarboxylato)-nickel dihydrate
;
_cell_volume   1713.845
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.724
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0384
_refine_ls_wR_factor_gt 0.0384
_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 13.676(3)
_cell_length_b 10.0513(19)
_cell_length_c 13.785(3)
_cell_angle_alpha 90
_cell_angle_beta 115.251(13)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
Ni 1.24
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 0.9443(2) 0.6550(3) 0.36937(19)
C2 C 0.9789(2) 0.5136(2) 0.36692(16)
C3 C 0.91390(18) 0.3032(2) 0.30373(16)
C4 C 0.81026(19) 0.2312(2) 0.23991(16)
C5 C 1.0167(2) 0.2492(3) 0.34810(19)
H1 H 1.02800 0.15930 0.34040
C6 C 1.1020(2) 0.3337(3) 0.4043(2)
H2 H 1.17220 0.30060 0.43540
C7 C 1.0838(2) 0.4667(3) 0.41456(18)
H3 H 1.14100 0.52370 0.45270
C8 C 0.59903(19) 0.5340(2) 0.33995(16)
C9 C 0.54491(17) 0.5962(2) 0.22938(15)
C10 C 0.57240(18) 0.63595(19) 0.07644(15)
C11 C 0.6541(2) 0.6130(2) 0.03179(16)
C12 C 0.4750(2) 0.6991(2) 0.02648(17)
H4 H 0.45240 0.73330 -0.04240
C13 C 0.4108(2) 0.7108(2) 0.08159(19)
H5 H 0.34410 0.75310 0.04940
C14 C 0.4461(2) 0.6594(2) 0.18492(18)
H6 H 0.40410 0.66760 0.22280
N1 N 0.89702(15) 0.43156(18) 0.31355(13)
N2 N 0.60580(15) 0.58583(17) 0.17534(12)
Ni1 Ni 0.74988(2) 0.50662(3) 0.247914(19)
O1 O 0.84202(16) 0.67610(16) 0.31879(14)
O2 O 1.0132(2) 0.7387(2) 0.41804(19)
O3 O 0.72430(13) 0.29455(16) 0.20647(12)
O4 O 0.81898(16) 0.10702(17) 0.22396(14)
H7 H 0.75020 0.05990 0.17770
O5 O 0.69344(14) 0.48965(16) 0.36683(12)
O6 O 0.54776(16) 0.53029(19) 0.39610(13)
O7 O 0.74030(14) 0.55513(17) 0.09064(12)
O8 O 0.62900(17) 0.65359(19) -0.06305(13)
H8 H 0.69630 0.63480 -0.10510
O9 O 0.75463(19) 0.6105(2) -0.14465(16)
H9 H 0.80560 0.55090 -0.10500
H10 H 0.79130 0.69250 -0.15330
O10 O 0.1568(6) 0.5796(8) 0.0192(5)
H11 H 0.18250 0.59390 -0.02060
H12 H 0.10030 0.55710 0.05620
O11 O 0.34700(17) 0.48495(19) 0.39051(14)
H13 H 0.39900 0.49830 0.37840
H14 H 0.36980 0.49430 0.45860
O12? O 0.0786(9) 0.5235(7) -0.0049(8)
H15? H 0.07780 0.62070 -0.02310
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 1.503 1_555 1_555
C2 C7 1.381 1_555 1_555
C3 C4 1.498 1_555 1_555
C4 O3 1.240 1_555 1_555
C5 C3 1.383 1_555 1_555
H1 C5 0.930 1_555 1_555
C6 C5 1.383 1_555 1_555
H2 C6 0.930 1_555 1_555
C7 C6 1.378 1_555 1_555
H3 C7 0.930 1_555 1_555
C8 C9 1.516 1_555 1_555
C9 C14 1.378 1_555 1_555
C10 C11 1.506 1_555 1_555
C11 O7 1.253 1_555 1_555
C12 C10 1.367 1_555 1_555
H4 C12 0.930 1_555 1_555
C13 C12 1.390 1_555 1_555
H5 C13 0.930 1_555 1_555
C14 C13 1.394 1_555 1_555
H6 C14 0.930 1_555 1_555
N1 C2 1.331 1_555 1_555
N2 C9 1.337 1_555 1_555
Ni1 N1 1.971 1_555 1_555
O1 C1 1.287 1_555 1_555
O2 C1 1.227 1_555 1_555
O3 Ni1 2.196 1_555 1_555
O4 C4 1.282 1_555 1_555
H7 O4 1.002 1_555 1_555
O5 C8 1.263 1_555 1_555
O6 C8 1.247 1_555 1_555
O7 Ni1 2.171 1_555 1_555
O8 C11 1.269 1_555 1_555
H8 O9 1.168 1_555 1_555
O9 H9 0.905 1_555 1_555
H10 O9 0.998 1_555 1_555
O10 H11 0.781 1_555 1_555
H12 O10 1.116 1_555 1_555
O11 H13 0.808 1_555 1_555
H14 O11 0.859 1_555 1_555
C3 N1 1.328 1_555 1_555
C10 N2 1.338 1_555 1_555
N2 Ni1 1.958 1_555 1_555
Ni1 O1 2.096 1_555 1_555
Ni1 O5 2.096 1_555 1_555
#END

data_CSD_CIF_QEQNOP
_audit_creation_date 2001-05-23
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD QEQNOP
_database_code_depnum_ccdc_archive 'CCDC 159236'
_chemical_formula_sum 'C16 H17 Cl1 O9 P2'
_chemical_formula_moiety
;
H3 O1 1+,C16 H14 Cl1 O8 P2 1-
;
_journal_coden_Cambridge 444
_journal_volume 70
_journal_year 2000
_journal_page_first 1284
_journal_name_full 'Zh.Obshch.Khim.(Russ.)(Russ.J.Gen.Chem.) '
loop_
_publ_author_name
"V.F.Mironov"
"A.T.Gubaidullin"
"L.M.Burnaeva"
"I.A.Litvinov"
"S.V.Romanov"
"I.V.Konovalova"
"N.M.Azancheev"
"A.N.Pudovik"
_chemical_name_systematic
;
Oxonium 
2,5-dioxo-2-oxy-4-(p-chlorophenyl)-4-dimethoxyphosphoryl-1,3,2-benzodioxaphosp
hepinate
;
_chemical_melting_point 108
_cell_volume    954.334
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.55
_exptl_special_details
;
Melting point range 108-109K

;
_exptl_crystal_description 'prism'
_exptl_crystal_preparation 'dichloromethane/ether'
_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 0.043
_refine_ls_wR_factor_gt 0.043
_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 8.604(2)
_cell_length_b 8.733(1)
_cell_length_c 14.250(3)
_cell_angle_alpha 104.73(1)
_cell_angle_beta 98.91(2)
_cell_angle_gamma 107.75(1)
_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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 1.6439(2) 0.3123(3) -0.0111(2)
P1 P 1.2847(2) 0.2535(2) 0.3772(1)
P2 P 1.0922(2) 0.5543(2) 0.2503(1)
O1 O 1.1441(5) 0.0715(5) 0.3130(3)
O2 O 1.2120(4) 0.3808(4) 0.3394(3)
O3 O 0.8989(5) 0.1932(5) 0.1056(3)
O4 O 0.2590(5) 0.5434(5) 0.5975(3)
O5 O 1.2842(5) 0.2912(5) 0.4841(3)
O6 O 1.4406(5) 0.2478(5) 0.3476(3)
O7 O 0.9401(5) 0.5366(5) 0.2879(3)
O8 O 1.2523(5) 0.7078(5) 0.3191(3)
O9 O 1.0828(5) 0.5753(5) 0.1453(3)
C1 C 1.1438(7) 0.3607(6) 0.2363(4)
C2 C 0.9716(7) 0.2157(7) 0.1911(4)
C3 C 0.8896(7) 0.1138(7) 0.2512(4)
C4 C 0.9735(7) 0.0475(7) 0.3105(4)
C5 C 0.8913(8) -0.0552(7) 0.3605(5)
C6 C 0.7215(8) -0.0890(8) 0.3512(5)
C7 C 0.6332(7) -0.0235(8) 0.2919(5)
C8 C 0.7170(7) 0.0766(7) 0.2416(5)
C9 C 1.2701(7) 0.3429(7) 0.1720(4)
C10 C 1.4229(8) 0.4760(8) 0.1965(5)
C11 C 1.5411(8) 0.4665(8) 0.1427(5)
C12 C 1.5043(7) 0.3246(9) 0.0635(5)
C13 C 1.3584(8) 0.1900(9) 0.0402(5)
C14 C 1.2399(8) 0.2000(8) 0.0954(5)
C15 C 1.2819(9) 0.7780(9) 0.4267(5)
C16 C 1.0294(8) 0.7020(8) 0.1186(5)
H1 H 0.94860 -0.13040 0.39490
H2 H 0.64640 -0.16400 0.39220
H3 H 0.50310 -0.05320 0.29560
H4 H 0.65610 0.12450 0.19920
H5 H 1.44870 0.58110 0.25290
H6 H 1.64370 0.58190 0.13190
H7 H 1.33550 0.08440 -0.01590
H8 H 1.13360 0.10390 0.08010
H9 H 0.30710 0.46720 0.62030
H10 H 0.36560 0.66030 0.61890
H11 H 0.27320 0.43920 0.52820
H12 H 1.38280 0.86820 0.45620
H13 H 1.18920 0.81320 0.44250
H14 H 1.27960 0.68910 0.45750
H15 H 1.03660 0.69800 0.05110
H16 H 0.92240 0.69220 0.12540
H17 H 1.10900 0.81490 0.16180
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 C12 1.732 1_555 1_555
P1 O1 1.604 1_555 1_555
P2 O7 1.470 1_555 1_555
O1 C4 1.411 1_555 1_555
O2 P1 1.594 1_555 1_555
O3 C2 1.217 1_555 1_555
O4 H9 0.978 1_555 1_555
O5 P1 1.475 1_555 1_555
O6 P1 1.478 1_555 1_555
O8 P2 1.563 1_555 1_555
O9 P2 1.546 1_555 1_555
C1 P2 1.846 1_555 1_555
C2 C1 1.536 1_555 1_555
C3 C2 1.488 1_555 1_555
C4 C3 1.373 1_555 1_555
C5 C4 1.381 1_555 1_555
C6 C5 1.377 1_555 1_555
C7 C6 1.389 1_555 1_555
C8 C3 1.396 1_555 1_555
C9 C1 1.544 1_555 1_555
C10 C9 1.386 1_555 1_555
C11 C10 1.375 1_555 1_555
C12 C11 1.360 1_555 1_555
C13 C12 1.357 1_555 1_555
C14 C9 1.356 1_555 1_555
C15 O8 1.448 1_555 1_555
C16 O9 1.432 1_555 1_555
H1 C5 1.096 1_555 1_555
H2 C6 1.114 1_555 1_555
H3 C7 1.082 1_555 1_555
H4 C8 0.989 1_555 1_555
H5 C10 0.991 1_555 1_555
H6 C11 1.182 1_555 1_555
H7 C13 0.997 1_555 1_555
H8 C14 0.983 1_555 1_555
H10 O4 1.077 1_555 1_555
H11 O4 1.211 1_555 1_555
H12 C15 0.923 1_555 1_555
H13 C15 0.975 1_555 1_555
H14 C15 0.981 1_555 1_555
H15 C16 0.966 1_555 1_555
H16 C16 0.921 1_555 1_555
H17 C16 0.984 1_555 1_555
O2 C1 1.440 1_555 1_555
C7 C8 1.376 1_555 1_555
C13 C14 1.391 1_555 1_555
#END

data_CSD_CIF_QONNAJ
_audit_creation_date 2009-06-25
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD QONNAJ
_database_code_depnum_ccdc_archive 'CCDC 687194'
_chemical_formula_sum 'C33 H36 Cl3 N3 O9'
_chemical_formula_moiety
;
2(C11 H10 N1 O2 1+),C11 H9 N1 O2,H3 O1 1+,3(Cl1 1-),2(H2 O1)
;
_journal_coden_Cambridge 119
_journal_volume 918
_journal_year 2009
_journal_page_first 39
_journal_name_full 'J.Mol.Struct. '
loop_
_publ_author_name
"P.Barczynski"
"A.Katrusiak"
"J.Koput"
"Z.Dega-Szafran"
"M.Szafran"
_chemical_name_systematic
;
bis(1-methyl-3-carboxy-quinolinium) 1-methyl-3-carboxylato-quinolinium 
hydroxonium trichloride dihydrate
;
_cell_volume   3347.682
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.438
_exptl_crystal_description 'plate'
_exptl_crystal_preparation 'deuteromethanol'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.034
_refine_ls_wR_factor_gt 0.034
_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 11.4803(4)
_cell_length_b 17.1754(3)
_cell_length_c 17.7893(11)
_cell_angle_alpha 97.495(1)
_cell_angle_beta 101.26
_cell_angle_gamma 99.246(4)
_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 -0.2310(2) 0.38826(13) 0.32068(12)
Cl2 Cl -0.0593(2) 0.21649(12) -0.17925(12)
Cl3 Cl 0.5643(2) 0.27827(13) 0.67919(12)
Cl4 Cl 0.3924(2) 0.44998(12) 0.17911(12)
Cl5 Cl 0.1025(2) 0.05504(12) 0.32088(11)
Cl6 Cl 0.2741(2) -0.11663(12) -0.17924(12)
O1 O -0.2043(5) 0.2169(3) 0.6533(3)
H1 H -0.163(4) 0.216(3) 0.7015(14)
H2 H -0.276(2) 0.228(3) 0.662(3)
O2 O -0.2826(5) 0.2908(3) 0.1535(3)
H3 H -0.246(4) 0.321(3) 0.2007(13)
H4 H -0.266(5) 0.2433(17) 0.165(3)
O3 O 0.5391(5) 0.4509(4) 0.3456(3)
H5 H 0.608(3) 0.432(3) 0.343(3)
H6 H 0.493(5) 0.446(4) 0.2975(17)
O4 O 0.6127(5) 0.3751(3) -0.1532(3)
H7 H 0.591(5) 0.348(2) -0.2028(14)
H8 H 0.616(5) 0.4269(11) -0.158(3)
O5 O 0.1280(5) -0.1181(3) 0.6531(3)
H9 H 0.083(3) -0.0827(16) 0.665(2)
H10 H 0.179(4) -0.106(3) 0.6997(15)
O6 O 0.0538(5) -0.0422(3) 0.1536(3)
H11 H 0.059(4) -0.014(2) 0.2012(13)
H12 H 0.057(6) -0.0913(17) 0.166(3)
N1 N 0.0487(2) 0.34799(13) 0.37732(12)
C1 C 0.0160(3) 0.29297(18) 0.30071(16)
H13 H -0.06300 0.26180 0.29630
H14 H 0.07350 0.25820 0.29990
H15 H 0.01490 0.32180 0.25790
C2 C -0.0030(3) 0.32380(16) 0.43272(15)
H16 H -0.05810 0.27560 0.42250
C3 C 0.0251(2) 0.37074(16) 0.50671(16)
C4 C 0.1018(3) 0.44211(16) 0.52194(16)
H17 H 0.11850 0.47410 0.57060
C5 C 0.2387(3) 0.53896(18) 0.47538(16)
H18 H 0.25800 0.57130 0.52400
C6 C 0.2919(3) 0.56298(18) 0.41796(18)
H19 H 0.34510 0.61180 0.42660
C7 C 0.2650(3) 0.51292(17) 0.34620(18)
H20 H 0.30340 0.52920 0.30790
C8 C 0.1858(3) 0.44150(17) 0.32865(17)
H21 H 0.16890 0.40930 0.28010
C9 C 0.1320(2) 0.42016(15) 0.38866(16)
C10 C 0.1553(2) 0.46656(16) 0.46285(16)
C11 C -0.0285(3) 0.34317(17) 0.5718(2)
O7 O -0.1092(2) 0.27514(13) 0.54833(12)
H22 H -0.131(3) 0.2595(17) 0.5899(18)
O8 O -0.0004(2) 0.37868(13) 0.63770(13)
N2 N -0.0195(2) 0.41711(13) -0.12179(13)
C12 C -0.1029(3) 0.41272(19) -0.19821(17)
H23 H -0.17620 0.37580 -0.20020
H24 H -0.06750 0.39500 -0.24040
H25 H -0.12100 0.46480 -0.20250
C13 C -0.0677(3) 0.39021(15) -0.06553(17)
H26 H -0.15020 0.36940 -0.07590
C14 C 0.0016(3) 0.39237(15) 0.00779(16)
C15 C 0.1234(3) 0.42167(16) 0.02127(17)
H27 H 0.17150 0.42330 0.07020
C16 C 0.3026(3) 0.48004(17) -0.02408(18)
H28 H 0.35400 0.48130 0.02370
C17 C 0.3468(3) 0.50793(17) -0.0832(2)
H29 H 0.42900 0.52880 -0.07490
C18 C 0.2727(3) 0.50623(17) -0.15593(18)
H30 H 0.30620 0.52560 -0.19500
C19 C 0.1518(3) 0.47633(17) -0.16998(17)
H31 H 0.10220 0.47540 -0.21830
C20 C 0.1035(3) 0.44710(15) -0.11075(18)
C21 C 0.1767(3) 0.44897(16) -0.03663(16)
C22 C -0.0543(3) 0.36633(17) 0.07256(19)
O9 O -0.1706(2) 0.33528(12) 0.04911(12)
H32 H -0.230(2) 0.3074(13) 0.1321(14)
O10 O 0.0036(2) 0.37380(13) 0.13763(12)
N3 N 0.2858(2) 0.32046(13) 0.62338(13)
C23 C 0.3163(3) 0.37329(18) 0.69992(16)
H33 H 0.36150 0.42470 0.69770
H34 H 0.36360 0.34800 0.73660
H35 H 0.24270 0.37980 0.71580
C24 C 0.3362(3) 0.34223(17) 0.56587(16)
H36 H 0.39110 0.39050 0.57640
C25 C 0.3128(2) 0.29799(16) 0.49138(16)
C26 C 0.2314(3) 0.22652(17) 0.47877(16)
H37 H 0.21230 0.19510 0.42970
C27 C 0.0921(3) 0.12635(17) 0.52336(18)
H38 H 0.07170 0.09380 0.47490
C28 C 0.0410(3) 0.10436(18) 0.58228(19)
H39 H -0.01260 0.05570 0.57340
C29 C 0.0663(3) 0.15225(19) 0.65557(18)
H40 H 0.02910 0.13620 0.69450
C30 C 0.1479(3) 0.22417(18) 0.66887(17)
H41 H 0.16520 0.25670 0.71730
C31 C 0.2055(2) 0.24891(17) 0.60997(16)
C32 C 0.1764(3) 0.19929(16) 0.53660(16)
C33 C 0.3667(3) 0.3265(2) 0.42782(16)
O11 O 0.44358(19) 0.39240(12) 0.45046(12)
H42 H 0.499(2) 0.4293(14) 0.3761(15)
O12 O 0.3332(2) 0.28865(12) 0.36217(12)
N4 N 0.3545(2) 0.25034(13) 0.12280(13)
C34 C 0.4335(3) 0.25206(19) 0.19926(15)
H43 H 0.51390 0.27790 0.19870
H44 H 0.43440 0.19840 0.20890
H45 H 0.40510 0.28130 0.23950
C35 C 0.4036(3) 0.27707(15) 0.06672(16)
H46 H 0.48610 0.29800 0.07700
C36 C 0.3323(3) 0.27400(15) -0.00750(17)
C37 C 0.2103(3) 0.24537(15) -0.02163(16)
H47 H 0.16210 0.24420 -0.07040
C38 C 0.0333(3) 0.18599(16) 0.02399(17)
H48 H -0.01640 0.18340 -0.02460
C39 C -0.0146(3) 0.15900(16) 0.08212(18)
H49 H -0.09740 0.13980 0.07340
C40 C 0.0589(3) 0.15991(16) 0.15434(18)
H50 H 0.02490 0.14010 0.19300
C41 C 0.1818(3) 0.18980(16) 0.16959(18)
H51 H 0.23030 0.18990 0.21800
C42 C 0.2324(3) 0.21998(15) 0.11110(15)
C43 C 0.1578(2) 0.21776(15) 0.03722(16)
C44 C 0.3884(3) 0.30133(16) -0.07191(18)
O13 O 0.5044(2) 0.33131(13) -0.04877(13)
H52 H 0.540(3) 0.3445(18) -0.0879(19)
O14 O 0.3293(2) 0.29313(13) -0.13772(12)
N5 N 0.3815(2) 0.01335(13) 0.37861(13)
C45 C 0.3511(3) -0.03783(17) 0.30211(17)
H53 H 0.29030 -0.08330 0.30220
H54 H 0.42300 -0.05570 0.29310
H55 H 0.32180 -0.00930 0.26170
C46 C 0.3303(3) -0.00915(17) 0.43512(17)
H56 H 0.27520 -0.05730 0.42530
C47 C 0.3571(3) 0.03757(17) 0.50888(17)
C48 C 0.4378(3) 0.10894(16) 0.52212(17)
H57 H 0.45720 0.14050 0.57110
C49 C 0.5754(3) 0.20833(16) 0.47516(19)
H58 H 0.59390 0.24190 0.52300
C50 C 0.6292(3) 0.22987(18) 0.41699(19)
H59 H 0.68440 0.27780 0.42540
C51 C 0.6014(3) 0.18030(18) 0.34543(18)
H60 H 0.63960 0.19530 0.30660
C52 C 0.5184(3) 0.10907(17) 0.32995(17)
H61 H 0.50000 0.07770 0.28090
C53 C 0.4627(3) 0.08455(16) 0.38765(16)
C54 C 0.4915(2) 0.13509(16) 0.46329(16)
C55 C 0.3034(3) 0.0083(2) 0.57241(18)
O15 O 0.2244(2) -0.05917(14) 0.54838(14)
H62 H 0.185(3) -0.0753(16) 0.5774(16)
O16 O 0.3338(2) 0.04494(13) 0.63788(12)
N6 N 0.3096(2) 0.08270(13) -0.12284(13)
C56 C 0.2297(3) 0.0795(2) -0.19949(16)
H63 H 0.14620 0.06580 -0.19720
H64 H 0.24770 0.04060 -0.23720
H65 H 0.24490 0.13140 -0.21410
C57 C 0.2644(3) 0.05626(15) -0.06584(16)
H66 H 0.18210 0.03500 -0.07590
C58 C 0.3337(3) 0.05853(15) 0.00840(16)
C59 C 0.4553(3) 0.08741(15) 0.02198(16)
H67 H 0.50370 0.08870 0.07070
C60 C 0.6328(3) 0.14660(17) -0.02505(17)
H68 H 0.68270 0.14800 0.02320
C61 C 0.6821(3) 0.17476(17) -0.08188(18)
H69 H 0.76470 0.19490 -0.07300
C62 C 0.6068(3) 0.17285(16) -0.15362(18)
H70 H 0.64070 0.19320 -0.19210
C63 C 0.4855(3) 0.14269(15) -0.17059(16)
H71 H 0.43810 0.14160 -0.21970
C64 C 0.4340(3) 0.11328(15) -0.11170(16)
C65 C 0.5081(2) 0.11530(15) -0.03704(16)
C66 C 0.2802(3) 0.03260(16) 0.07270(19)
O17 O 0.16316(19) 0.00241(12) 0.04841(12)
H72 H 0.13580 -0.01130 0.08490
O18 O 0.3375(2) 0.04036(13) 0.13806(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
O1 H1 0.899 1_555 1_555
H2 O1 0.911 1_555 1_555
O2 H3 0.911 1_555 1_555
H4 O2 0.907 1_555 1_555
O3 H5 0.909 1_555 1_555
H6 O3 0.900 1_555 1_555
O4 H7 0.909 1_555 1_555
H8 O4 0.900 1_555 1_555
O5 H9 0.890 1_555 1_555
H10 O5 0.894 1_555 1_555
O6 H11 0.905 1_555 1_555
H12 O6 0.904 1_555 1_555
N1 C1 1.497 1_555 1_555
C1 H13 0.959 1_555 1_555
H14 C1 0.960 1_555 1_555
H15 C1 0.960 1_555 1_555
C2 N1 1.324 1_555 1_555
H16 C2 0.931 1_555 1_555
C3 C2 1.400 1_555 1_555
C4 C3 1.351 1_555 1_555
H17 C4 0.930 1_555 1_555
C5 H18 0.931 1_555 1_555
C6 C5 1.364 1_555 1_555
H19 C6 0.930 1_555 1_555
C7 C6 1.392 1_555 1_555
H20 C7 0.930 1_555 1_555
C8 C7 1.364 1_555 1_555
H21 C8 0.930 1_555 1_555
C9 N1 1.404 1_555 1_555
C10 C4 1.394 1_555 1_555
C11 C3 1.507 1_555 1_555
O7 C11 1.331 1_555 1_555
H22 O7 0.886 1_555 1_555
O8 C11 1.205 1_555 1_555
N2 C12 1.487 1_555 1_555
C12 H23 0.960 1_555 1_555
H24 C12 0.959 1_555 1_555
H25 C12 0.959 1_555 1_555
C13 N2 1.333 1_555 1_555
H26 C13 0.930 1_555 1_555
C14 C13 1.381 1_555 1_555
C15 C14 1.370 1_555 1_555
H27 C15 0.930 1_555 1_555
C16 H28 0.931 1_555 1_555
C17 C16 1.362 1_555 1_555
H29 C17 0.929 1_555 1_555
C18 C17 1.397 1_555 1_555
H30 C18 0.930 1_555 1_555
C19 C18 1.362 1_555 1_555
H31 C19 0.930 1_555 1_555
C20 N2 1.389 1_555 1_555
C21 C15 1.391 1_555 1_555
C22 C14 1.507 1_555 1_555
O9 C22 1.318 1_555 1_555
H32 O2 0.808 1_555 1_555
O10 C22 1.196 1_555 1_555
N3 C23 1.480 1_555 1_555
C23 H33 0.959 1_555 1_555
H34 C23 0.960 1_555 1_555
H35 C23 0.960 1_555 1_555
C24 N3 1.335 1_555 1_555
H36 C24 0.930 1_555 1_555
C25 C24 1.392 1_555 1_555
C26 C25 1.381 1_555 1_555
H37 C26 0.930 1_555 1_555
C27 H38 0.929 1_555 1_555
C28 C27 1.363 1_555 1_555
H39 C28 0.930 1_555 1_555
C29 C28 1.399 1_555 1_555
H40 C29 0.930 1_555 1_555
C30 C29 1.387 1_555 1_555
H41 C30 0.930 1_555 1_555
C31 N3 1.375 1_555 1_555
C32 C26 1.400 1_555 1_555
C33 C25 1.490 1_555 1_555
O11 C33 1.282 1_555 1_555
H42 O3 0.860 1_555 1_555
O12 C33 1.217 1_555 1_555
N4 C34 1.474 1_555 1_555
C34 H43 0.960 1_555 1_555
H44 C34 0.960 1_555 1_555
H45 C34 0.960 1_555 1_555
C35 N4 1.334 1_555 1_555
H46 C35 0.930 1_555 1_555
C36 C35 1.401 1_555 1_555
C37 C36 1.370 1_555 1_555
H47 C37 0.929 1_555 1_555
C38 H48 0.929 1_555 1_555
C39 C38 1.361 1_555 1_555
H49 C39 0.930 1_555 1_555
C40 C39 1.389 1_555 1_555
H50 C40 0.930 1_555 1_555
C41 C40 1.382 1_555 1_555
H51 C41 0.929 1_555 1_555
C42 N4 1.379 1_555 1_555
C43 C37 1.403 1_555 1_555
C44 C36 1.510 1_555 1_555
O13 C44 1.311 1_555 1_555
H52 O13 0.909 1_555 1_555
O14 C44 1.211 1_555 1_555
N5 C45 1.466 1_555 1_555
C45 H53 0.961 1_555 1_555
H54 C45 0.960 1_555 1_555
H55 C45 0.959 1_555 1_555
C46 N5 1.328 1_555 1_555
H56 C46 0.930 1_555 1_555
C47 C46 1.396 1_555 1_555
C48 C47 1.375 1_555 1_555
H57 C48 0.930 1_555 1_555
C49 H58 0.929 1_555 1_555
C50 C49 1.366 1_555 1_555
H59 C50 0.930 1_555 1_555
C51 C50 1.385 1_555 1_555
H60 C51 0.930 1_555 1_555
C52 C51 1.384 1_555 1_555
H61 C52 0.930 1_555 1_555
C53 N5 1.384 1_555 1_555
C54 C48 1.401 1_555 1_555
C55 C47 1.494 1_555 1_555
O15 C55 1.315 1_555 1_555
H62 O15 0.798 1_555 1_555
O16 C55 1.206 1_555 1_555
N6 C56 1.476 1_555 1_555
C56 H63 0.960 1_555 1_555
H64 C56 0.960 1_555 1_555
H65 C56 0.960 1_555 1_555
C57 N6 1.324 1_555 1_555
H66 C57 0.930 1_555 1_555
C58 C57 1.395 1_555 1_555
C59 C58 1.367 1_555 1_555
H67 C59 0.929 1_555 1_555
C60 H68 0.929 1_555 1_555
C61 C60 1.356 1_555 1_555
H69 C61 0.930 1_555 1_555
C62 C61 1.388 1_555 1_555
H70 C62 0.930 1_555 1_555
C63 C62 1.365 1_555 1_555
H71 C63 0.931 1_555 1_555
C64 N6 1.406 1_555 1_555
C65 C59 1.409 1_555 1_555
C66 C58 1.484 1_555 1_555
O17 C66 1.324 1_555 1_555
H72 O17 0.819 1_555 1_555
O18 C66 1.198 1_555 1_555
C5 C10 1.405 1_555 1_555
C8 C9 1.394 1_555 1_555
C9 C10 1.403 1_555 1_555
C16 C21 1.421 1_555 1_555
C19 C20 1.395 1_555 1_555
C20 C21 1.412 1_555 1_555
C27 C32 1.416 1_555 1_555
C30 C31 1.418 1_555 1_555
C31 C32 1.411 1_555 1_555
C38 C43 1.407 1_555 1_555
C41 C42 1.403 1_555 1_555
C42 C43 1.414 1_555 1_555
C49 C54 1.420 1_555 1_555
C52 C53 1.387 1_555 1_555
C53 C54 1.450 1_555 1_555
C60 C65 1.410 1_555 1_555
C63 C64 1.409 1_555 1_555
C64 C65 1.423 1_555 1_555
#END

data_CSD_CIF_QOZJAR
_audit_creation_date 2009-11-17
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD QOZJAR
_database_code_depnum_ccdc_archive 'CCDC 610099'
_chemical_formula_sum 'C4 H27 N1 Ni1 O17 P2'
_chemical_formula_moiety
;
3(H3 O1 1+),C4 H10 N1 Ni1 O10 P2 3-,4(H2 O1)
;
_journal_coden_Cambridge 440
_journal_volume 33
_journal_year 2009
_journal_page_first 886
_journal_name_full 'New J.Chem. '
loop_
_publ_author_name
"Kuirong Ma"
"Jianing Xu"
"Lirong Zhang"
"Jing Shi"
"Daojun Zhang"
"Yulan Zhu"
"Yong Fan"
"Tianyong Song"
_chemical_name_systematic
;
Trioxonium diaqua-((N,N-bis(phosphonatomethyl)amino)acetato)-nickel(ii) 
tetrahydrate
;
_cell_volume   1847.210
_exptl_crystal_colour 'green'
_exptl_crystal_density_diffrn 1.733
_exptl_special_details
;
magnetic study; photoluminescent

;
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0376
_refine_ls_wR_factor_gt 0.0376
_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 11.568(2)
_cell_length_b 10.689(2)
_cell_length_c 15.816(3)
_cell_angle_alpha 90
_cell_angle_beta 109.17(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
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 0.68313(3) 0.12201(3) 0.10137(2)
P1 P 0.76004(6) -0.06741(6) -0.01832(4)
P2 P 0.77230(6) 0.39566(6) 0.11162(5)
O1 O 0.69195(16) -0.05657(16) 0.05057(12)
O2 O 0.88086(17) -0.13594(18) 0.01988(14)
O3 O 0.67827(17) -0.12261(17) -0.10653(13)
O4 O 0.67582(16) 0.31431(17) 0.13325(12)
O5 O 0.72456(19) 0.52323(18) 0.07296(14)
O6 O 0.88942(18) 0.4042(2) 0.19092(14)
O7 O 0.83315(16) 0.09168(19) 0.21118(12)
O8 O 1.0355(2) 0.1075(3) 0.26192(15)
O9 O 0.57035(17) 0.07275(19) 0.17279(13)
H1 H 0.584(4) 0.010(3) 0.211(2)
H2 H 0.4923(18) 0.078(3) 0.147(2)
O10 O 0.53628(17) 0.15434(19) -0.01072(14)
H3 H 0.517(3) 0.231(2) -0.032(2)
H4 H 0.463(2) 0.120(4) -0.026(3)
O11 O 0.8872(4) -0.4520(5) -0.1777(4)
H5 H 0.963(3) -0.443(5) -0.185(3)
H6 H 0.871(5) -0.535(2) -0.192(4)
O12 O 1.0312(3) -0.1836(4) 0.1905(2)
H7 H 0.990(4) -0.152(4) 0.1353(19)
H8 H 1.041(5) -0.260(2) 0.168(3)
O13 O 1.2480(3) 0.1894(4) 0.2461(2)
H9 H 1.175(3) 0.162(5) 0.250(3)
H10 H 1.222(5) 0.265(3) 0.223(4)
H11 H 1.258(4) 0.161(4) 0.1946(19)
O14 O 0.8833(3) -0.3823(2) -0.0124(3)
H12 H 0.880(4) -0.301(2) -0.003(3)
H13 H 0.832(4) -0.412(4) 0.014(3)
O15 O 0.4311(2) 0.3660(3) 0.1120(2)
H14 H 0.513(2) 0.349(3) 0.111(2)
H15 H 0.430(4) 0.408(4) 0.166(2)
H16 H 0.386(4) 0.290(3) 0.106(3)
O16 O 0.7834(3) -0.2416(3) 0.18319(17)
H17 H 0.746(3) -0.176(3) 0.142(2)
H18 H 0.761(4) -0.326(2) 0.163(3)
H19 H 0.789(4) -0.222(5) 0.2428(17)
O17 O 0.5110(2) 0.6186(2) 0.07947(15)
H20 H 0.509(3) 0.617(3) 0.1353(15)
H21 H 0.582(3) 0.580(4) 0.081(3)
N1 N 0.81501(18) 0.17257(19) 0.04129(13)
C1 C 0.7894(2) 0.0951(2) -0.04093(17)
H22 H 0.85880 0.09870 -0.06240
H23 H 0.71870 0.12860 -0.08740
C2 C 0.8017(2) 0.3089(2) 0.02117(17)
H24 H 0.73470 0.32220 -0.03410
H25 H 0.87600 0.34010 0.01290
C3 C 0.9372(2) 0.1432(3) 0.10691(17)
H26 H 0.99100 0.21400 0.11080
H27 H 0.97140 0.07220 0.08510
C4 C 0.9342(3) 0.1132(3) 0.20018(19)
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 O1 2.086 1_555 1_555
P1 O1 1.544 1_555 1_555
P2 O4 1.539 1_555 1_555
O2 P1 1.517 1_555 1_555
O3 P1 1.524 1_555 1_555
O4 Ni1 2.125 1_555 1_555
O5 P2 1.522 1_555 1_555
O6 P2 1.517 1_555 1_555
O7 Ni1 2.038 1_555 1_555
O8 C4 1.257 1_555 1_555
O9 Ni1 2.055 1_555 1_555
H1 O9 0.882 1_555 1_555
H2 O9 0.862 1_555 1_555
O10 Ni1 2.042 1_555 1_555
H3 O10 0.886 1_555 1_555
H4 O10 0.882 1_555 1_555
O11 H5 0.926 1_555 1_555
H6 O11 0.920 1_555 1_555
O12 H7 0.911 1_555 1_555
H8 O12 0.913 1_555 1_555
O13 H9 0.915 1_555 1_555
H10 O13 0.897 1_555 1_555
H11 O13 0.912 1_555 1_555
O14 H12 0.885 1_555 1_555
H13 O14 0.889 1_555 1_555
O15 H14 0.970 1_555 1_555
H15 O15 0.969 1_555 1_555
H16 O15 0.953 1_555 1_555
O16 H17 0.958 1_555 1_555
H18 O16 0.964 1_555 1_555
H19 O16 0.947 1_555 1_555
O17 H20 0.891 1_555 1_555
H21 O17 0.912 1_555 1_555
N1 Ni1 2.115 1_555 1_555
C1 P1 1.828 1_555 1_555
H22 C1 0.970 1_555 1_555
H23 C1 0.971 1_555 1_555
C2 P2 1.828 1_555 1_555
H24 C2 0.970 1_555 1_555
H25 C2 0.970 1_555 1_555
C3 N1 1.487 1_555 1_555
H26 C3 0.969 1_555 1_555
H27 C3 0.970 1_555 1_555
C4 O7 1.258 1_555 1_555
N1 C1 1.487 1_555 1_555
N1 C2 1.489 1_555 1_555
C3 C4 1.521 1_555 1_555
#END

data_CSD_CIF_QUMCIM
_audit_creation_date 2015-06-10
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD QUMCIM
_database_code_depnum_ccdc_archive 'CCDC 1041850'
_chemical_formula_sum 'C30 H27 Co1 N12 Nd1 O19'
_chemical_formula_moiety
;
H3 O1 1+,C30 H24 Co1 N6 2+,N6 Nd1 O18 3-
;
_journal_coden_Cambridge 315
_journal_volume 150
_journal_year 2015
_journal_page_first 308
_journal_name_full 'Spectrochim.Acta,Part A '
loop_
_publ_author_name
"Jian Song"
"Cheng-Ren Li"
"Qi Xu"
"Xue-Ting Xu"
"Li-Xian Sun"
"Yong-Heng Xing"
_chemical_name_systematic
;
Oxonium tris(2,2'-bipyridine)-cobalt hexakis(nitrato-O,O')-neodymium
;
_cell_volume   1915.198
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.843
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0258
_refine_ls_wR_factor_gt 0.0258
_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 9.9141(9)
_cell_length_b 11.9463(11)
_cell_length_c 16.8641(16)
_cell_angle_alpha 88.553(2)
_cell_angle_beta 73.592(2)
_cell_angle_gamma 88.839(2)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Co 1.26
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 0.509592(16) 0.807082(13) 0.272092(10)
N1 N 0.7137(3) 0.6847(2) 0.34867(17)
N2 N 0.7886(3) 0.9162(2) 0.19403(15)
N3 N 0.3757(3) 1.0146(2) 0.36670(18)
N4 N 0.2833(3) 0.7262(2) 0.42274(17)
N5 N 0.4681(4) 0.6004(3) 0.1797(2)
N6 N 0.3927(4) 0.9050(3) 0.13760(19)
O1 O 0.6698(3) 0.64055(19) 0.29378(14)
O2 O 0.6787(3) 0.78477(19) 0.36487(15)
O3 O 0.7587(2) 0.82146(18) 0.17333(14)
O4 O 0.6928(3) 0.96800(19) 0.24638(14)
O5 O 0.4450(3) 0.94487(19) 0.39732(14)
O6 O 0.3796(3) 1.0013(2) 0.29226(16)
O7 O 0.2534(2) 0.7832(2) 0.36605(16)
O8 O 0.4081(3) 0.6944(2) 0.41030(15)
O9 O 0.5641(3) 0.6674(2) 0.14860(16)
O10 O 0.3967(3) 0.6156(2) 0.25231(18)
O11 O 0.5181(3) 0.9194(2) 0.13603(15)
O12 O 0.3252(3) 0.8320(2) 0.18877(18)
O13 O 0.7868(3) 0.6318(2) 0.38413(18)
O14 O 0.9056(2) 0.9552(2) 0.16373(16)
O15 O 0.3085(3) 1.0910(2) 0.40710(19)
O16 O 0.1936(3) 0.7013(2) 0.48669(16)
O17 O 0.4402(6) 0.5258(4) 0.1381(3)
O18 O 0.3372(4) 0.9585(4) 0.0926(2)
Co1 Co 0.96790(4) 0.28082(3) 0.24539(2)
C1 C 0.9340(4) 0.4762(3) 0.1411(2)
H1 H 0.89310 0.42840 0.11210
C2 C 0.9511(4) 0.5866(3) 0.1170(2)
H2 H 0.91970 0.61370 0.07310
C3 C 1.0148(4) 0.6572(3) 0.1579(2)
H3 H 1.02890 0.73180 0.14120
C4 C 1.0574(4) 0.6162(3) 0.2239(2)
H4 H 1.10200 0.66240 0.25190
C5 C 1.0335(3) 0.5057(2) 0.24803(19)
C6 C 1.0677(3) 0.4534(2) 0.31959(18)
C7 C 1.1225(3) 0.5093(3) 0.3735(2)
H5 H 1.13670 0.58620 0.36740
C8 C 1.1562(3) 0.4498(3) 0.4371(2)
H6 H 1.19320 0.48630 0.47410
C9 C 1.1345(3) 0.3370(3) 0.4447(2)
H7 H 1.15820 0.29570 0.48640
C10 C 1.0774(3) 0.2853(3) 0.39020(18)
H8 H 1.06130 0.20870 0.39640
C11 C 0.6951(3) 0.3855(3) 0.3257(2)
H9 H 0.72730 0.44950 0.29390
C12 C 0.5613(4) 0.3859(3) 0.3788(2)
H10 H 0.50410 0.44950 0.38320
C13 C 0.5133(4) 0.2917(3) 0.4252(2)
H11 H 0.42270 0.29060 0.46100
C14 C 0.5993(3) 0.1987(3) 0.4186(2)
H12 H 0.56740 0.13410 0.44960
C15 C 0.7335(3) 0.2024(2) 0.36538(18)
C16 C 0.8371(3) 0.1114(2) 0.35333(18)
C17 C 0.8193(4) 0.0119(3) 0.3980(2)
H13 H 0.73660 -0.00170 0.43950
C18 C 0.9258(4) -0.0669(3) 0.3800(3)
H14 H 0.91620 -0.13390 0.41020
C19 C 1.0457(4) -0.0470(3) 0.3180(3)
H15 H 1.11710 -0.10090 0.30480
C20 C 1.0599(4) 0.0534(3) 0.2753(2)
H16 H 1.14160 0.06720 0.23300
C21 C 0.7753(4) 0.1944(3) 0.1571(2)
H17 H 0.70230 0.20800 0.20450
C22 C 0.7452(4) 0.1468(3) 0.0901(2)
H18 H 0.65350 0.12770 0.09290
C23 C 0.8523(4) 0.1282(3) 0.0198(2)
H19 H 0.83390 0.09760 -0.02620
C24 C 0.9867(4) 0.1550(3) 0.0180(2)
H20 H 1.06040 0.14330 -0.02950
C25 C 1.0124(3) 0.1994(3) 0.08678(19)
C26 C 1.1522(3) 0.2251(3) 0.09300(19)
C27 C 1.2749(4) 0.2139(3) 0.0297(2)
H21 H 1.27220 0.18870 -0.02160
C28 C 1.4007(4) 0.2400(4) 0.0427(3)
H22 H 1.48400 0.23320 0.00040
C29 C 1.4023(4) 0.2763(3) 0.1188(3)
H23 H 1.48670 0.29480 0.12870
C30 C 1.2767(3) 0.2851(3) 0.1807(2)
H24 H 1.27810 0.30930 0.23250
N7 N 0.9751(2) 0.4354(2) 0.20581(15)
N8 N 1.0439(2) 0.34177(19) 0.32786(14)
N9 N 0.7800(2) 0.2959(2) 0.31846(15)
N10 N 0.9578(3) 0.13207(19) 0.29347(15)
N11 N 0.9057(3) 0.2215(2) 0.15559(15)
N12 N 1.1541(3) 0.2598(2) 0.16831(15)
O19 O 0.7187(6) 0.4676(6) 0.0144(4)
H25 H 0.63280 0.48290 0.03790
H26 H 0.76120 0.52720 -0.00620
H27 H 0.72410 0.42130 -0.02390
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 O1 2.603 1_555 1_555
N1 O1 1.259 1_555 1_555
N2 O3 1.258 1_555 1_555
N3 O5 1.260 1_555 1_555
N4 O7 1.259 1_555 1_555
N5 O9 1.245 1_555 1_555
N6 O11 1.251 1_555 1_555
O2 Nd1 2.602 1_555 1_555
O3 Nd1 2.565 1_555 1_555
O4 Nd1 2.615 1_555 1_555
O5 Nd1 2.636 1_555 1_555
O6 Nd1 2.614 1_555 1_555
O7 Nd1 2.603 1_555 1_555
O8 Nd1 2.613 1_555 1_555
O9 Nd1 2.630 1_555 1_555
O10 Nd1 2.636 1_555 1_555
O11 Nd1 2.610 1_555 1_555
O12 Nd1 2.610 1_555 1_555
O13 N1 1.220 1_555 1_555
O14 N2 1.224 1_555 1_555
O15 N3 1.221 1_555 1_555
O16 N4 1.223 1_555 1_555
O17 N5 1.230 1_555 1_555
O18 N6 1.218 1_555 1_555
Co1 N7 1.943 1_555 1_555
C1 H1 0.930 1_555 1_555
C2 C1 1.370 1_555 1_555
H2 C2 0.929 1_555 1_555
C3 C2 1.372 1_555 1_555
H3 C3 0.929 1_555 1_555
C4 C3 1.374 1_555 1_555
H4 C4 0.930 1_555 1_555
C5 C4 1.377 1_555 1_555
C6 C5 1.465 1_555 1_555
C7 C6 1.376 1_555 1_555
H5 C7 0.931 1_555 1_555
C8 C7 1.386 1_555 1_555
H6 C8 0.929 1_555 1_555
C9 C8 1.366 1_555 1_555
H7 C9 0.930 1_555 1_555
C10 C9 1.372 1_555 1_555
H8 C10 0.930 1_555 1_555
C11 H9 0.931 1_555 1_555
C12 C11 1.375 1_555 1_555
H10 C12 0.931 1_555 1_555
C13 C12 1.368 1_555 1_555
H11 C13 0.930 1_555 1_555
C14 C13 1.374 1_555 1_555
H12 C14 0.930 1_555 1_555
C15 C14 1.380 1_555 1_555
C16 C15 1.458 1_555 1_555
C17 C16 1.378 1_555 1_555
H13 C17 0.929 1_555 1_555
C18 C17 1.373 1_555 1_555
H14 C18 0.930 1_555 1_555
C19 C18 1.364 1_555 1_555
H15 C19 0.930 1_555 1_555
C20 C19 1.372 1_555 1_555
H16 C20 0.930 1_555 1_555
C21 H17 0.930 1_555 1_555
C22 C21 1.385 1_555 1_555
H18 C22 0.930 1_555 1_555
C23 C22 1.369 1_555 1_555
H19 C23 0.930 1_555 1_555
C24 C23 1.369 1_555 1_555
H20 C24 0.931 1_555 1_555
C25 C24 1.377 1_555 1_555
C26 C25 1.459 1_555 1_555
C27 C26 1.380 1_555 1_555
H21 C27 0.931 1_555 1_555
C28 C27 1.369 1_555 1_555
H22 C28 0.930 1_555 1_555
C29 C28 1.369 1_555 1_555
H23 C29 0.930 1_555 1_555
C30 C29 1.385 1_555 1_555
H24 C30 0.931 1_555 1_555
N7 C1 1.346 1_555 1_555
N8 Co1 1.923 1_555 1_555
N9 Co1 1.929 1_555 1_555
N10 Co1 1.927 1_555 1_555
N11 Co1 1.943 1_555 1_555
N12 Co1 1.950 1_555 1_555
O19 H25 0.850 1_555 1_555
H26 O19 0.850 1_555 1_555
H27 O19 0.850 1_555 1_555
N1 O2 1.253 1_555 1_555
N2 O4 1.263 1_555 1_555
N3 O6 1.259 1_555 1_555
N4 O8 1.248 1_555 1_555
N5 O10 1.245 1_555 1_555
N6 O12 1.270 1_555 1_555
C5 N7 1.353 1_555 1_555
C6 N8 1.356 1_555 1_555
C10 N8 1.350 1_555 1_555
C11 N9 1.335 1_555 1_555
C15 N9 1.363 1_555 1_555
C16 N10 1.352 1_555 1_555
C20 N10 1.343 1_555 1_555
C21 N11 1.332 1_555 1_555
C25 N11 1.359 1_555 1_555
C26 N12 1.351 1_555 1_555
C30 N12 1.332 1_555 1_555
#END

data_CSD_CIF_SIBMAT
_audit_creation_date 2013-07-24
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD SIBMAT
_database_code_depnum_ccdc_archive 'CCDC 820685'
_chemical_formula_sum 'C65 H58 B2 Cl5 F8 O3 Os1 P3'
_chemical_formula_moiety
;
C63 H51 Cl1 O2 Os1 P3 1+,2(B1 F4 1-),2(C1 H2 Cl2),H3 O1 1+
;
_journal_coden_Cambridge 1441
_journal_volume 5
_journal_year 2013
_journal_page_first 698
_journal_name_full 'Nature Chemistry '
loop_
_publ_author_name
"Congqing Zhu"
"Jun Zhu"
"Haiping Xia"
_chemical_name_systematic
;
hydroxonium 
(6-(methoxycarbonyl)-2-(triphenylphosphonio)hepta-1,3,5-triene-1,4-diyl-7-ylid
yne)-chloro-bis(triphenylphosphine)-osmium bis(tetrafluoroborate) 
dichloromethane solvate
;
_cell_volume   3192.850
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 1.582
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 173
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0456
_refine_ls_wR_factor_gt 0.0456
_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 13.8145(6)
_cell_length_b 15.1705(6)
_cell_length_c 17.3902(6)
_cell_angle_alpha 80.617(3)
_cell_angle_beta 81.263(3)
_cell_angle_gamma 63.058(4)
_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
O 0.68
Os 1.44
P 1.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Os1 Os 0.30728(2) -0.00704(2) 0.201787(15)
P1 P 0.44394(14) -0.00848(14) 0.27344(9)
P2 P 0.17745(13) 0.00287(13) 0.11828(9)
P3 P 0.49957(14) -0.35427(13) 0.19848(9)
Cl1 Cl 0.37190(13) 0.07808(12) 0.09066(8)
O1 O 0.0674(4) 0.1961(4) 0.3924(3)
O2 O 0.0699(4) 0.0625(4) 0.4707(2)
C1 C 0.4104(4) -0.1432(4) 0.1705(3)
H1 H 0.45570 -0.14930 0.12420
C2 C 0.4148(5) -0.2290(5) 0.2176(3)
C3 C 0.3408(5) -0.2048(5) 0.2862(3)
H2 H 0.33470 -0.25280 0.32470
C4 C 0.2804(5) -0.1064(5) 0.2904(3)
C5 C 0.2058(5) -0.0630(6) 0.3547(4)
H3 H 0.18890 -0.09980 0.39820
C6 C 0.1610(5) 0.0397(5) 0.3457(3)
C7 C 0.2055(5) 0.0669(5) 0.2704(3)
C8 C 0.0948(5) 0.1086(6) 0.4029(4)
C9 C 0.0111(6) 0.1258(6) 0.5330(4)
H4 H 0.00260 0.08560 0.57980
H5 H -0.05940 0.17350 0.51760
H6 H 0.05130 0.15990 0.54260
C10 C 0.5821(5) -0.0995(5) 0.2497(4)
C11 C 0.6548(5) -0.1597(5) 0.3049(4)
H7 H 0.63380 -0.15220 0.35770
C12 C 0.7579(6) -0.2307(6) 0.2824(5)
H8 H 0.80420 -0.27190 0.32020
C13 C 0.7916(6) -0.2404(5) 0.2055(5)
H9 H 0.86130 -0.28750 0.19080
C14 C 0.7227(5) -0.1807(5) 0.1490(4)
H10 H 0.74600 -0.18720 0.09630
C15 C 0.6197(5) -0.1117(5) 0.1710(4)
H11 H 0.57370 -0.07200 0.13250
C16 C 0.4531(5) 0.1096(5) 0.2617(3)
C17 C 0.5508(5) 0.1097(5) 0.2757(3)
H12 H 0.61180 0.05010 0.28640
C18 C 0.5546(6) 0.1999(6) 0.2732(4)
H13 H 0.61870 0.20070 0.28270
C19 C 0.4660(7) 0.2869(6) 0.2571(4)
H14 H 0.46940 0.34690 0.25660
C20 C 0.3698(6) 0.2873(5) 0.2414(4)
H15 H 0.30960 0.34710 0.22940
C21 C 0.3649(5) 0.1986(5) 0.2439(3)
H16 H 0.30090 0.19860 0.23330
C22 C 0.4164(5) -0.0294(6) 0.3792(4)
C23 C 0.4323(5) -0.1233(6) 0.4151(4)
H17 H 0.46770 -0.17760 0.38620
C24 C 0.3962(6) -0.1378(7) 0.4936(4)
H18 H 0.40700 -0.20090 0.51680
C25 C 0.3455(7) -0.0584(8) 0.5350(4)
H19 H 0.31910 -0.06690 0.58680
C26 C 0.3320(6) 0.0344(7) 0.5023(4)
H20 H 0.30000 0.08760 0.53230
C27 C 0.3669(6) 0.0486(6) 0.4230(4)
H21 H 0.35600 0.11190 0.40030
C28 C 0.0633(5) -0.0208(5) 0.1673(3)
C29 C -0.0440(5) 0.0468(5) 0.1562(3)
H22 H -0.05840 0.10580 0.12380
C30 C -0.1300(5) 0.0274(6) 0.1928(4)
H23 H -0.20150 0.07440 0.18660
C31 C -0.1093(6) -0.0610(6) 0.2382(4)
H24 H -0.16670 -0.07500 0.26160
C32 C -0.0039(5) -0.1286(5) 0.2488(3)
H25 H 0.01060 -0.18870 0.27950
C33 C 0.0806(5) -0.1076(5) 0.2142(3)
H26 H 0.15170 -0.15370 0.22290
C34 C 0.1093(5) 0.1246(5) 0.0643(3)
C35 C 0.0773(5) 0.2094(5) 0.1003(3)
H27 H 0.09960 0.20380 0.14940
C36 C 0.0134(5) 0.3016(5) 0.0653(4)
H28 H -0.00920 0.35760 0.09130
C37 C -0.0177(5) 0.3115(5) -0.0097(4)
H29 H -0.05970 0.37390 -0.03450
C38 C 0.0144(5) 0.2283(6) -0.0457(4)
H30 H -0.00580 0.23460 -0.09570
C39 C 0.0765(5) 0.1344(5) -0.0098(3)
H31 H 0.09620 0.07830 -0.03500
C40 C 0.2386(5) -0.0822(5) 0.0427(3)
C41 C 0.3203(5) -0.0751(5) -0.0102(3)
H32 H 0.34220 -0.02600 -0.00790
C42 C 0.3701(5) -0.1401(5) -0.0662(3)
H33 H 0.42510 -0.13410 -0.10160
C43 C 0.3401(5) -0.2141(5) -0.0712(3)
H34 H 0.37370 -0.25730 -0.10960
C44 C 0.2594(5) -0.2225(5) -0.0180(4)
H35 H 0.23970 -0.27310 -0.01960
C45 C 0.2072(5) -0.1565(5) 0.0380(3)
H36 H 0.15110 -0.16170 0.07250
C46 C 0.4204(5) -0.4057(5) 0.1638(3)
C47 C 0.4709(5) -0.4788(5) 0.1149(4)
H37 H 0.54500 -0.50180 0.09950
C48 C 0.4108(6) -0.5186(5) 0.0883(4)
H38 H 0.44420 -0.56860 0.05520
C49 C 0.3019(6) -0.4832(5) 0.1117(4)
H39 H 0.26120 -0.50920 0.09360
C50 C 0.2516(5) -0.4104(5) 0.1611(4)
H40 H 0.17740 -0.38680 0.17630
C51 C 0.5241(6) -0.4979(5) 0.3252(4)
H41 H 0.47790 -0.51360 0.30240
C52 C 0.3119(5) -0.3728(5) 0.1878(3)
H42 H 0.27890 -0.32460 0.22250
C53 C 0.5530(5) -0.4246(5) 0.2892(3)
C54 C 0.6180(5) -0.3988(5) 0.3262(4)
H43 H 0.63500 -0.34720 0.30320
C55 C 0.6563(6) -0.4487(6) 0.3951(4)
H44 H 0.70170 -0.43240 0.41810
C56 C 0.6295(7) -0.5227(7) 0.4317(4)
H45 H 0.65480 -0.55510 0.47990
C57 C 0.5648(6) -0.5484(6) 0.3963(4)
H46 H 0.54800 -0.60000 0.42000
C58 C 0.6055(5) -0.3614(5) 0.1245(3)
C59 C 0.7146(5) -0.4124(5) 0.1350(4)
H47 H 0.73670 -0.44770 0.18310
C60 C 0.7925(5) -0.4115(5) 0.0742(4)
H48 H 0.86630 -0.44510 0.08190
C61 C 0.7596(6) -0.3608(5) 0.0026(4)
H49 H 0.81150 -0.36050 -0.03820
C62 C 0.6522(6) -0.3110(5) -0.0089(4)
H50 H 0.63130 -0.27730 -0.05770
C63 C 0.5733(5) -0.3097(5) 0.0509(3)
H51 H 0.49980 -0.27500 0.04250
B1 B 0.0267(8) 0.4636(8) 0.2273(6)
F1 F -0.0024(6) 0.4991(5) 0.3057(3)
F2 F 0.1131(5) 0.3813(6) 0.2263(5)
F3 F 0.0379(4) 0.5334(5) 0.1770(3)
F4 F -0.0588(4) 0.4458(4) 0.2171(2)
B2 B -0.1716(11) 0.3983(12) 0.6177(7)
F5 F -0.1579(4) 0.4302(4) 0.5401(3)
F6 F -0.1864(6) 0.3214(5) 0.6287(4)
F7 F -0.2713(5) 0.4786(5) 0.6449(4)
F8 F -0.0927(6) 0.3925(5) 0.6571(3)
O3 O -0.0668(5) 0.3910(5) 0.4004(3)
H52 H -0.04490 0.42740 0.36730
H53 H -0.08810 0.41730 0.44320
H54 H -0.01510 0.33300 0.40750
C64 C 0.1581(7) -0.2819(7) -0.2859(4)
H55 H 0.17300 -0.34070 -0.30990
H56 H 0.08200 -0.25330 -0.26580
Cl2 Cl 0.1799(2) -0.1970(2) -0.35650(13)
Cl3 Cl 0.23919(17) -0.31721(17) -0.20766(12)
C65 C 0.2159(6) 0.3352(7) 0.4335(5)
H57 H 0.20360 0.39900 0.40430
H58 H 0.20700 0.29460 0.40010
Cl4 Cl 0.1218(2) 0.3518(3) 0.52078(17)
Cl5 Cl 0.3520(2) 0.2735(2) 0.46796(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
Os1 P1 2.405 1_555 1_555
P1 C10 1.811 1_555 1_555
P2 Os1 2.413 1_555 1_555
P3 C2 1.779 1_555 1_555
Cl1 Os1 2.430 1_555 1_555
O1 C8 1.194 1_555 1_555
O2 C8 1.350 1_555 1_555
C1 Os1 2.014 1_555 1_555
H1 C1 0.931 1_555 1_555
C2 C1 1.402 1_555 1_555
C3 C2 1.427 1_555 1_555
H2 C3 0.930 1_555 1_555
C4 Os1 2.088 1_555 1_555
C5 C4 1.422 1_555 1_555
H3 C5 0.930 1_555 1_555
C6 C5 1.382 1_555 1_555
C7 Os1 1.777 1_555 1_555
C8 C6 1.454 1_555 1_555
C9 O2 1.456 1_555 1_555
H4 C9 0.960 1_555 1_555
H5 C9 0.960 1_555 1_555
H6 C9 0.959 1_555 1_555
C10 C11 1.393 1_555 1_555
C11 H7 0.929 1_555 1_555
C12 C11 1.386 1_555 1_555
H8 C12 0.929 1_555 1_555
C13 C12 1.356 1_555 1_555
H9 C13 0.930 1_555 1_555
C14 C13 1.380 1_555 1_555
H10 C14 0.930 1_555 1_555
C15 C10 1.399 1_555 1_555
H11 C15 0.930 1_555 1_555
C16 P1 1.829 1_555 1_555
C17 C16 1.408 1_555 1_555
H12 C17 0.930 1_555 1_555
C18 C17 1.386 1_555 1_555
H13 C18 0.931 1_555 1_555
C19 C18 1.356 1_555 1_555
H14 C19 0.931 1_555 1_555
C20 C19 1.394 1_555 1_555
H15 C20 0.930 1_555 1_555
C21 C16 1.375 1_555 1_555
H16 C21 0.930 1_555 1_555
C22 P1 1.826 1_555 1_555
C23 C22 1.391 1_555 1_555
H17 C23 0.930 1_555 1_555
C24 C23 1.398 1_555 1_555
H18 C24 0.930 1_555 1_555
C25 C24 1.351 1_555 1_555
H19 C25 0.931 1_555 1_555
C26 C25 1.369 1_555 1_555
H20 C26 0.929 1_555 1_555
C27 C22 1.360 1_555 1_555
H21 C27 0.930 1_555 1_555
C28 P2 1.830 1_555 1_555
C29 C28 1.390 1_555 1_555
H22 C29 0.931 1_555 1_555
C30 C29 1.389 1_555 1_555
H23 C30 0.930 1_555 1_555
C31 C30 1.371 1_555 1_555
H24 C31 0.931 1_555 1_555
C32 C31 1.368 1_555 1_555
H25 C32 0.930 1_555 1_555
C33 C28 1.371 1_555 1_555
H26 C33 0.930 1_555 1_555
C34 P2 1.818 1_555 1_555
C35 C34 1.380 1_555 1_555
H27 C35 0.929 1_555 1_555
C36 C35 1.369 1_555 1_555
H28 C36 0.930 1_555 1_555
C37 C36 1.399 1_555 1_555
H29 C37 0.929 1_555 1_555
C38 C37 1.359 1_555 1_555
H30 C38 0.930 1_555 1_555
C39 C34 1.393 1_555 1_555
H31 C39 0.931 1_555 1_555
C40 P2 1.826 1_555 1_555
C41 C40 1.376 1_555 1_555
H32 C41 0.930 1_555 1_555
C42 C41 1.374 1_555 1_555
H33 C42 0.931 1_555 1_555
C43 C42 1.380 1_555 1_555
H34 C43 0.929 1_555 1_555
C44 C43 1.375 1_555 1_555
H35 C44 0.929 1_555 1_555
C45 C40 1.396 1_555 1_555
H36 C45 0.930 1_555 1_555
C46 P3 1.815 1_555 1_555
C47 C46 1.366 1_555 1_555
H37 C47 0.930 1_555 1_555
C48 C47 1.389 1_555 1_555
H38 C48 0.930 1_555 1_555
C49 C48 1.368 1_555 1_555
H39 C49 0.931 1_555 1_555
C50 C49 1.369 1_555 1_555
H40 C50 0.930 1_555 1_555
C51 H41 0.931 1_555 1_555
C52 C46 1.367 1_555 1_555
H42 C52 0.930 1_555 1_555
C53 P3 1.806 1_555 1_555
C54 C53 1.396 1_555 1_555
H43 C54 0.929 1_555 1_555
C55 C54 1.350 1_555 1_555
H44 C55 0.929 1_555 1_555
C56 C55 1.369 1_555 1_555
H45 C56 0.930 1_555 1_555
C57 C51 1.394 1_555 1_555
H46 C57 0.931 1_555 1_555
C58 P3 1.772 1_555 1_555
C59 C58 1.373 1_555 1_555
H47 C59 0.929 1_555 1_555
C60 C59 1.393 1_555 1_555
H48 C60 0.930 1_555 1_555
C61 C60 1.375 1_555 1_555
H49 C61 0.930 1_555 1_555
C62 C61 1.355 1_555 1_555
H50 C62 0.930 1_555 1_555
C63 C58 1.407 1_555 1_555
H51 C63 0.930 1_555 1_555
B1 F1 1.479 1_555 1_555
F2 B1 1.278 1_555 1_555
F3 B1 1.310 1_555 1_555
F4 B1 1.367 1_555 1_555
B2 F5 1.372 1_555 1_555
F6 B2 1.253 1_555 1_555
F7 B2 1.440 1_555 1_555
F8 B2 1.336 1_555 1_555
O3 H52 0.850 1_555 1_555
H53 O3 0.851 1_555 1_555
H54 O3 0.849 1_555 1_555
C64 H55 0.970 1_555 1_555
H56 C64 0.970 1_555 1_555
Cl2 C64 1.726 1_555 1_555
Cl3 C64 1.753 1_555 1_555
C65 H57 0.970 1_555 1_555
H58 C65 0.969 1_555 1_555
Cl4 C65 1.813 1_555 1_555
Cl5 C65 1.826 1_555 1_555
C3 C4 1.348 1_555 1_555
C6 C7 1.439 1_555 1_555
C14 C15 1.372 1_555 1_555
C20 C21 1.371 1_555 1_555
C26 C27 1.406 1_555 1_555
C32 C33 1.374 1_555 1_555
C38 C39 1.386 1_555 1_555
C44 C45 1.386 1_555 1_555
C50 C52 1.367 1_555 1_555
C51 C53 1.374 1_555 1_555
C56 C57 1.375 1_555 1_555
C62 C63 1.383 1_555 1_555
#END

data_CSD_CIF_SINNAF
_audit_creation_date 2008-03-04
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD SINNAF
_database_code_depnum_ccdc_archive 'CCDC 290087'
_chemical_formula_sum 'C40 H55 F6 O15 Ta1'
_chemical_formula_moiety
;
2(C20 H24 O6),H3 O1 1+,F6 Ta1 1-,2(H2 O1)
;
_journal_coden_Cambridge 960
_journal_volume 56
_journal_year 2006
_journal_page_first 345
_journal_name_full 'J.Inclusion Phenom.Macrocyclic Chem. '
loop_
_publ_author_name
"E.V.Ganin"
"V.O.Gelmboldt"
"L.V.Koroeva"
"M.S.Fonari"
"Yu.A.Simonov"
"J.Lipkowski"
"S.A.Kotlyar"
"G.L.Kamalov"
_chemical_name_systematic
;
bis(6,7,9,10,12,13,15,16-Octahydrodibenzo(b,e)-1,4,7,10,13,16-hexaoxacyclo-oct
adecine) oxonium hexafluoro-tantalum dihydrate
;
_chemical_name_common
;
bis((1.5)Dibenzo-18-crown-6) oxonium hexafluorotantalate dihydrate
;
_chemical_melting_point 438.15
_cell_volume  17865.576
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.592
_exptl_special_details
;
Melts with decomposition.

;
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 123
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0462
_refine_ls_wR_factor_gt 0.0462
_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 43.1850(4)
_cell_length_b 18.0440(6)
_cell_length_c 23.7560(7)
_cell_angle_alpha 90
_cell_angle_beta 105.1790(16)
_cell_angle_gamma 90
_cell_formula_units_Z 16
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
F 0.64
O 0.68
Ta 1.43
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ta1 Ta 0.50000 0.304434(14) 0.25000
F1 F 0.45463(6) 0.30335(16) 0.23164(13)
F2 F 0.50000 0.4091(2) 0.25000
F3 F 0.50000 0.1998(2) 0.25000
F4 F 0.50135(7) 0.30571(14) 0.33036(11)
Ta2 Ta 0.50000 0.190224(14) 0.75000
F5 F 0.47151(7) 0.11656(15) 0.76244(13)
F6 F 0.47172(6) 0.26497(14) 0.76232(12)
F7 F 0.47922(6) 0.19008(14) 0.66916(11)
Ta3 Ta 0.234808(5) 0.056222(11) 0.243962(8)
F8 F 0.27823(9) 0.0328(3) 0.26273(18)
F9 F 0.19085(7) 0.0763(2) 0.22469(16)
F10 F 0.22531(12) -0.04454(17) 0.24895(15)
F11 F 0.24402(9) 0.15710(18) 0.23893(13)
F12 F 0.23689(8) 0.06791(15) 0.32395(12)
F13 F 0.23333(9) 0.04755(19) 0.16432(13)
O1 O 0.46855(6) 0.03775(14) 0.51510(12)
C1 C 0.48826(10) 0.0632(2) 0.57028(18)
H1 H 0.48280 0.11510 0.57720
H2 H 0.51120 0.06130 0.57030
C2 C 0.48242(10) 0.0140(2) 0.61727(19)
H3 H 0.48680 -0.03820 0.60920
H4 H 0.49690 0.02810 0.65540
O2 O 0.44975(7) 0.02198(16) 0.61878(13)
C3 C 0.44265(12) -0.0177(3) 0.6658(2)
H5 H 0.45510 0.00280 0.70360
H6 H 0.44830 -0.07070 0.66410
C4 C 0.40719(12) -0.0096(3) 0.6599(2)
H7 H 0.40170 -0.03170 0.69420
H8 H 0.40130 0.04360 0.65790
O3 O 0.39021(7) -0.04640(15) 0.60807(13)
C5 C 0.35616(11) -0.0386(2) 0.5966(2)
H9 H 0.35040 -0.03410 0.63410
H10 H 0.34570 -0.08390 0.57680
C6 C 0.34348(11) 0.0279(2) 0.5591(2)
H11 H 0.32060 0.03600 0.55780
H12 H 0.35570 0.07270 0.57580
O4 O 0.34679(7) 0.01479(16) 0.50100(14)
C7 C 0.33234(11) 0.0703(2) 0.4598(2)
H13 H 0.34410 0.11770 0.46940
H14 H 0.30980 0.07830 0.46080
C8 C 0.3335(1) 0.0447(2) 0.4008(2)
H15 H 0.32290 -0.00420 0.39220
H16 H 0.32220 0.08040 0.37080
O5 O 0.36671(7) 0.03913(15) 0.40066(13)
C9 C 0.37385(10) -0.0060(2) 0.35971(19)
C10 C 0.40593(10) -0.0272(2) 0.36911(18)
O6 O 0.42822(6) -0.00362(15) 0.41991(12)
C11 C 0.44704(9) 0.0573(2) 0.41507(18)
C12 C 0.46906(10) 0.0790(2) 0.46659(18)
C13 C 0.4892(1) 0.1380(2) 0.4657(2)
H17 H 0.50430 0.15310 0.50060
C14 C 0.48754(11) 0.1755(2) 0.4138(2)
H18 H 0.50170 0.21570 0.41340
C15 C 0.46551(11) 0.1548(2) 0.3632(2)
H19 H 0.46400 0.18140 0.32800
C16 C 0.4453(1) 0.0946(2) 0.36379(19)
H20 H 0.43040 0.07930 0.32880
C17 C 0.35184(11) -0.0313(2) 0.3096(2)
H21 H 0.32990 -0.01700 0.30180
C18 C 0.36175(12) -0.0770(3) 0.2713(2)
H22 H 0.34650 -0.09420 0.23730
C19 C 0.39345(12) -0.0986(3) 0.2813(2)
H23 H 0.39990 -0.13050 0.25470
C20 C 0.41567(11) -0.0730(2) 0.33067(19)
H24 H 0.43760 -0.08700 0.33800
O7 O 0.22020(6) 0.29061(15) 0.51832(12)
C21 C 0.24099(10) 0.3149(2) 0.57277(18)
H25 H 0.23620 0.36700 0.58050
H26 H 0.26370 0.31190 0.57140
C22 C 0.23549(10) 0.2655(2) 0.61989(19)
H27 H 0.23890 0.21310 0.61060
H28 H 0.25090 0.27790 0.65750
O8 O 0.20361(7) 0.27531(16) 0.62445(13)
C23 C 0.19754(11) 0.2341(3) 0.6712(2)
H29 H 0.21010 0.25460 0.70890
H30 H 0.20390 0.18170 0.66870
C24 C 0.16247(11) 0.2389(3) 0.6671(2)
H31 H 0.15800 0.21700 0.70230
H32 H 0.15560 0.29140 0.66440
O9 O 0.14534(7) 0.19952(16) 0.61650(13)
C25 C 0.11153(11) 0.2068(2) 0.6063(2)
H33 H 0.10610 0.20800 0.64430
H34 H 0.10100 0.16270 0.58470
C26 C 0.09829(11) 0.2760(2) 0.5720(2)
H35 H 0.07540 0.28250 0.57110
H36 H 0.11020 0.32020 0.59080
O10 O 0.10161(7) 0.26818(15) 0.51386(13)
C27 C 0.08862(11) 0.3287(2) 0.4765(2)
H37 H 0.10210 0.37340 0.48800
H38 H 0.06670 0.34010 0.47940
C28 C 0.0879(1) 0.3070(2) 0.4158(2)
H39 H 0.07570 0.26040 0.40520
H40 H 0.07740 0.34620 0.38820
O11 O 0.12056(7) 0.29690(15) 0.41289(13)
C29 C 0.12494(10) 0.2526(2) 0.36867(18)
C30 C 0.15604(10) 0.2282(2) 0.37341(18)
O12 O 0.18032(6) 0.24788(15) 0.42247(12)
C31 C 0.19867(10) 0.3093(2) 0.41767(18)
C32 C 0.2208(1) 0.3316(2) 0.46975(18)
C33 C 0.24138(10) 0.3902(2) 0.4684(2)
H41 H 0.25670 0.40510 0.50310
C34 C 0.23961(11) 0.4272(2) 0.4160(2)
H42 H 0.25400 0.46690 0.41510
C35 C 0.21736(10) 0.4068(2) 0.3660(2)
H43 H 0.21570 0.43350 0.33080
C36 C 0.19717(10) 0.3468(2) 0.36679(19)
H44 H 0.18220 0.33170 0.33180
C37 C 0.16266(11) 0.1819(2) 0.33166(19)
H45 H 0.18400 0.16580 0.33510
C38 C 0.13789(12) 0.1590(3) 0.2846(2)
H46 H 0.14210 0.12680 0.25590
C39 C 0.10729(12) 0.1835(3) 0.2802(2)
H47 H 0.09040 0.16790 0.24800
C40 C 0.10041(11) 0.2302(2) 0.3211(2)
H48 H 0.07910 0.24700 0.31700
O13 O 0.08274(7) -0.10886(15) 0.47404(12)
C41 C 0.07876(10) -0.1409(2) 0.41716(18)
H49 H 0.05730 -0.16400 0.40370
H50 H 0.09520 -0.17960 0.41850
C42 C 0.08228(10) -0.0803(2) 0.37663(19)
H51 H 0.10270 -0.05340 0.39270
H52 H 0.08270 -0.10130 0.33830
O14 O 0.05603(7) -0.03116(16) 0.36978(13)
C43 C 0.05741(11) 0.0290(3) 0.3326(2)
H53 H 0.05580 0.01090 0.29260
H54 H 0.07800 0.05570 0.34680
C44 C 0.03001(12) 0.0799(3) 0.3324(2)
H55 H 0.02930 0.12070 0.30420
H56 H 0.00950 0.05240 0.32050
O15 O 0.03424(7) 0.10940(16) 0.38965(13)
C45 C 0.00665(11) 0.1488(2) 0.3963(2)
H57 H -0.01260 0.11680 0.38430
H58 H 0.00310 0.19330 0.37100
C46 C 0.01171(11) 0.1716(2) 0.4588(2)
H59 H 0.03230 0.19860 0.47230
H60 H -0.00580 0.20480 0.46270
O16 O 0.01217(7) 0.10682(15) 0.49267(13)
C47 C 0.01153(11) 0.1228(2) 0.55105(19)
H61 H -0.00740 0.15360 0.55110
H62 H 0.03110 0.15050 0.57130
C48 C 0.00996(11) 0.0507(2) 0.5818(2)
H63 H 0.00680 0.06090 0.62080
H64 H -0.00870 0.02180 0.55940
O17 O 0.03882(7) 0.00747(15) 0.58807(13)
C49 C 0.06569(11) 0.0280(2) 0.62901(18)
C50 C 0.09416(11) -0.0026(2) 0.62224(18)
O18 O 0.09290(7) -0.04464(14) 0.57225(12)
C51 C 0.08398(10) -0.1183(2) 0.57219(18)
C52 C 0.07962(10) -0.1541(2) 0.51831(18)
C53 C 0.07311(10) -0.2292(2) 0.51447(19)
H65 H 0.07040 -0.25430 0.47840
C54 C 0.07057(10) -0.2677(2) 0.56378(19)
H66 H 0.06630 -0.31940 0.56110
C55 C 0.07420(11) -0.2322(2) 0.6161(2)
H67 H 0.07210 -0.25900 0.64940
C56 C 0.08097(10) -0.1564(2) 0.62029(19)
H68 H 0.08350 -0.13130 0.65640
C57 C 0.12327(11) 0.0110(2) 0.66158(19)
H69 H 0.14230 -0.01080 0.65620
C58 C 0.12464(12) 0.0564(2) 0.7088(2)
H70 H 0.14460 0.06580 0.73620
C59 C 0.09663(12) 0.0883(2) 0.71601(19)
H71 H 0.09750 0.11980 0.74840
C60 C 0.06747(11) 0.0745(2) 0.67647(19)
H72 H 0.04850 0.09700 0.68170
O19 O 0.33692(7) -0.34867(15) 0.48838(12)
C61 C 0.33477(11) -0.3813(2) 0.43252(18)
H73 H 0.31370 -0.40580 0.41770
H74 H 0.35180 -0.41900 0.43580
C62 C 0.33868(10) -0.3208(2) 0.39157(19)
H75 H 0.35780 -0.29050 0.40960
H76 H 0.34150 -0.34230 0.35490
O20 O 0.31056(7) -0.27608(16) 0.37987(13)
C63 C 0.31194(12) -0.2164(3) 0.3416(2)
H77 H 0.31190 -0.23570 0.30260
H78 H 0.33180 -0.18740 0.35690
C64 C 0.28337(11) -0.1687(3) 0.3373(2)
H79 H 0.28280 -0.12860 0.30860
H80 H 0.26350 -0.19840 0.32420
O21 O 0.28535(7) -0.13770(16) 0.39352(14)
C65 C 0.25661(11) -0.1007(3) 0.3967(2)
H81 H 0.23800 -0.13400 0.38290
H82 H 0.25320 -0.05610 0.37150
C66 C 0.25948(12) -0.0788(2) 0.4581(2)
H83 H 0.27940 -0.04980 0.47340
H84 H 0.24100 -0.04760 0.46030
O22 O 0.26028(7) -0.14393(16) 0.49218(14)
C67 C 0.25871(12) -0.1282(3) 0.5499(2)
H85 H 0.23880 -0.10050 0.54910
H86 H 0.27730 -0.09740 0.57010
C68 C 0.25908(12) -0.1995(3) 0.5817(2)
H87 H 0.25420 -0.18980 0.61940
H88 H 0.24210 -0.23250 0.55850
O23 O 0.28976(7) -0.23653(17) 0.59219(14)
C69 C 0.31485(12) -0.2123(2) 0.6355(2)
C70 C 0.34489(11) -0.2428(2) 0.63505(18)
O24 O 0.34667(7) -0.28673(15) 0.58758(12)
C71 C 0.33759(10) -0.3603(2) 0.58671(19)
C72 C 0.33384(10) -0.3949(2) 0.53238(18)
C73 C 0.32741(10) -0.4702(2) 0.5275(2)
H89 H 0.32490 -0.49450 0.49100
C74 C 0.32460(11) -0.5103(2) 0.5761(2)
H90 H 0.32070 -0.56220 0.57300
C75 C 0.32744(11) -0.4749(3) 0.6288(2)
H91 H 0.32490 -0.50220 0.66150
C76 C 0.33402(10) -0.3992(2) 0.63413(19)
H92 H 0.33600 -0.37490 0.67030
C77 C 0.37230(12) -0.2251(3) 0.6766(2)
H93 H 0.39220 -0.24660 0.67570
C78 C 0.37065(14) -0.1749(3) 0.7207(2)
H94 H 0.38940 -0.16180 0.75000
C79 C 0.34137(15) -0.1447(3) 0.7209(2)
H95 H 0.34030 -0.11050 0.75070
C80 C 0.31370(13) -0.1626(3) 0.6792(2)
H96 H 0.29390 -0.14090 0.68040
O25 O 0.17854(8) 0.15817(18) 0.52781(15)
H97 H 0.1871(12) 0.189(2) 0.5095(19)
H98 H 0.1742(12) 0.171(3) 0.5590(14)
O26 O 0.08036(8) 0.05779(18) 0.48120(15)
H99 H 0.0804(12) 0.0151(16) 0.4966(13)
H100 H 0.0578(6) 0.068(3) 0.480(2)
O27 O 0.12085(8) 0.14674(17) 0.47151(15)
H101 H 0.1087(8) 0.1107(16) 0.481(2)
H102 H 0.1125(9) 0.1903(13) 0.478(2)
H103 H 0.1410(5) 0.144(2) 0.491(2)
O28 O 0.42683(8) -0.08937(17) 0.52622(15)
H104 H 0.4378(11) -0.060(2) 0.5101(19)
H105 H 0.4199(11) -0.072(2) 0.5536(16)
O29 O 0.32971(8) -0.18888(17) 0.49113(15)
H106 H 0.3071(5) -0.182(3) 0.488(2)
H107 H 0.3265(10) -0.2369(8) 0.491(2)
O30 O 0.36955(8) -0.10717(17) 0.46801(15)
H108 H 0.3574(8) -0.1426(17) 0.479(2)
H109 H 0.3616(9) -0.0631(12) 0.474(2)
H110 H 0.3897(5) -0.110(2) 0.4913(18)
F1B F 0.54537(6) 0.30335(16) 0.26836(13)
F4B F 0.49865(7) 0.30571(14) 0.16964(11)
F5B F 0.52849(7) 0.11656(15) 0.73756(13)
F6B F 0.52828(6) 0.26497(14) 0.73768(12)
F7B F 0.52078(6) 0.19008(14) 0.83084(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
Ta1 F1 1.893 1_555 1_555
F2 Ta1 1.889 1_555 1_555
F3 Ta1 1.888 1_555 1_555
F4 Ta1 1.895 1_555 1_555
Ta2 F5 1.886 1_555 1_555
F6 Ta2 1.893 1_555 1_555
F7 Ta2 1.895 1_555 1_555
Ta3 F8 1.859 1_555 1_555
F9 Ta3 1.868 1_555 1_555
F10 Ta3 1.874 1_555 1_555
F11 Ta3 1.874 1_555 1_555
F12 Ta3 1.890 1_555 1_555
F13 Ta3 1.883 1_555 1_555
O1 C1 1.439 1_555 1_555
C1 H1 0.990 1_555 1_555
H2 C1 0.991 1_555 1_555
C2 C1 1.498 1_555 1_555
H3 C2 0.989 1_555 1_555
H4 C2 0.990 1_555 1_555
O2 C2 1.428 1_555 1_555
C3 O2 1.426 1_555 1_555
H5 C3 0.990 1_555 1_555
H6 C3 0.990 1_555 1_555
C4 C3 1.508 1_555 1_555
H7 C4 0.990 1_555 1_555
H8 C4 0.991 1_555 1_555
O3 C4 1.422 1_555 1_555
C5 O3 1.431 1_555 1_555
H9 C5 0.989 1_555 1_555
H10 C5 0.991 1_555 1_555
C6 C5 1.509 1_555 1_555
H11 C6 0.991 1_555 1_555
H12 C6 0.990 1_555 1_555
O4 C6 1.444 1_555 1_555
C7 O4 1.425 1_555 1_555
H13 C7 0.990 1_555 1_555
H14 C7 0.990 1_555 1_555
C8 C7 1.489 1_555 1_555
H15 C8 0.990 1_555 1_555
H16 C8 0.989 1_555 1_555
O5 C8 1.439 1_555 1_555
C9 O5 1.364 1_555 1_555
C10 C9 1.398 1_555 1_555
O6 C10 1.398 1_555 1_555
C11 O6 1.390 1_555 1_555
C12 O1 1.377 1_555 1_555
C13 C12 1.378 1_555 1_555
H17 C13 0.951 1_555 1_555
C14 C13 1.392 1_555 1_555
H18 C14 0.950 1_555 1_555
C15 C14 1.375 1_555 1_555
H19 C15 0.951 1_555 1_555
C16 C11 1.376 1_555 1_555
H20 C16 0.949 1_555 1_555
C17 C9 1.392 1_555 1_555
H21 C17 0.952 1_555 1_555
C18 C17 1.377 1_555 1_555
H22 C18 0.951 1_555 1_555
C19 C18 1.383 1_555 1_555
H23 C19 0.949 1_555 1_555
C20 C10 1.377 1_555 1_555
H24 C20 0.951 1_555 1_555
O7 C21 1.436 1_555 1_555
C21 H25 0.990 1_555 1_555
H26 C21 0.991 1_555 1_555
C22 C21 1.498 1_555 1_555
H27 C22 0.991 1_555 1_555
H28 C22 0.990 1_555 1_555
O8 C22 1.420 1_555 1_555
C23 O8 1.417 1_555 1_555
H29 C23 0.989 1_555 1_555
H30 C23 0.991 1_555 1_555
C24 C23 1.494 1_555 1_555
H31 C24 0.989 1_555 1_555
H32 C24 0.990 1_555 1_555
O9 C24 1.425 1_555 1_555
C25 O9 1.422 1_555 1_555
H33 C25 0.991 1_555 1_555
H34 C25 0.991 1_555 1_555
C26 C25 1.519 1_555 1_555
H35 C26 0.990 1_555 1_555
H36 C26 0.990 1_555 1_555
O10 C26 1.432 1_555 1_555
C27 O10 1.426 1_555 1_555
H37 C27 0.990 1_555 1_555
H38 C27 0.989 1_555 1_555
C28 C27 1.487 1_555 1_555
H39 C28 0.989 1_555 1_555
H40 C28 0.990 1_555 1_555
O11 C28 1.442 1_555 1_555
C29 O11 1.372 1_555 1_555
C30 C29 1.390 1_555 1_555
O12 C30 1.394 1_555 1_555
C31 O12 1.384 1_555 1_555
C32 O7 1.376 1_555 1_555
C33 C32 1.387 1_555 1_555
H41 C33 0.951 1_555 1_555
C34 C33 1.397 1_555 1_555
H42 C34 0.952 1_555 1_555
C35 C34 1.368 1_555 1_555
H43 C35 0.951 1_555 1_555
C36 C31 1.372 1_555 1_555
H44 C36 0.950 1_555 1_555
C37 C30 1.383 1_555 1_555
H45 C37 0.949 1_555 1_555
C38 C37 1.392 1_555 1_555
H46 C38 0.949 1_555 1_555
C39 C38 1.371 1_555 1_555
H47 C39 0.951 1_555 1_555
C40 C29 1.391 1_555 1_555
H48 C40 0.949 1_555 1_555
O13 C41 1.438 1_555 1_555
C41 H49 0.990 1_555 1_555
H50 C41 0.990 1_555 1_555
C42 C41 1.491 1_555 1_555
H51 C42 0.991 1_555 1_555
H52 C42 0.991 1_555 1_555
O14 C42 1.415 1_555 1_555
C43 O14 1.411 1_555 1_555
H53 C43 0.990 1_555 1_555
H54 C43 0.990 1_555 1_555
C44 C43 1.497 1_555 1_555
H55 C44 0.990 1_555 1_555
H56 C44 0.990 1_555 1_555
O15 C44 1.427 1_555 1_555
C45 O15 1.431 1_555 1_555
H57 C45 0.991 1_555 1_555
H58 C45 0.991 1_555 1_555
C46 C45 1.501 1_555 1_555
H59 C46 0.991 1_555 1_555
H60 C46 0.988 1_555 1_555
O16 C46 1.416 1_555 1_555
C47 O16 1.424 1_555 1_555
H61 C47 0.989 1_555 1_555
H62 C47 0.991 1_555 1_555
C48 C47 1.502 1_555 1_555
H63 C48 0.988 1_555 1_555
H64 C48 0.990 1_555 1_555
O17 C48 1.445 1_555 1_555
C49 O17 1.356 1_555 1_555
C50 C49 1.395 1_555 1_555
O18 C50 1.398 1_555 1_555
C51 O18 1.384 1_555 1_555
C52 O13 1.366 1_555 1_555
C53 C52 1.382 1_555 1_555
H65 C53 0.949 1_555 1_555
C54 C53 1.391 1_555 1_555
H66 C54 0.950 1_555 1_555
C55 C54 1.370 1_555 1_555
H67 C55 0.952 1_555 1_555
C56 C51 1.369 1_555 1_555
H68 C56 0.951 1_555 1_555
C57 C50 1.378 1_555 1_555
H69 C57 0.949 1_555 1_555
C58 C57 1.378 1_555 1_555
H70 C58 0.950 1_555 1_555
C59 C58 1.390 1_555 1_555
H71 C59 0.949 1_555 1_555
C60 C49 1.391 1_555 1_555
H72 C60 0.951 1_555 1_555
O19 C61 1.432 1_555 1_555
C61 H73 0.990 1_555 1_555
H74 C61 0.990 1_555 1_555
C62 C61 1.501 1_555 1_555
H75 C62 0.989 1_555 1_555
H76 C62 0.990 1_555 1_555
O20 C62 1.423 1_555 1_555
C63 O20 1.421 1_555 1_555
H77 C63 0.989 1_555 1_555
H78 C63 0.989 1_555 1_555
C64 C63 1.486 1_555 1_555
H79 C64 0.990 1_555 1_555
H80 C64 0.990 1_555 1_555
O21 C64 1.430 1_555 1_555
C65 O21 1.429 1_555 1_555
H81 C65 0.988 1_555 1_555
H82 C65 0.991 1_555 1_555
C66 C65 1.485 1_555 1_555
H83 C66 0.991 1_555 1_555
H84 C66 0.989 1_555 1_555
O22 C66 1.422 1_555 1_555
C67 O22 1.419 1_555 1_555
H85 C67 0.990 1_555 1_555
H86 C67 0.991 1_555 1_555
C68 C67 1.490 1_555 1_555
H87 C68 0.988 1_555 1_555
H88 C68 0.992 1_555 1_555
O23 C68 1.446 1_555 1_555
C69 O23 1.356 1_555 1_555
C70 C69 1.412 1_555 1_555
O24 C70 1.397 1_555 1_555
C71 O24 1.383 1_555 1_555
C72 O19 1.371 1_555 1_555
C73 C72 1.386 1_555 1_555
H89 C73 0.952 1_555 1_555
C74 C73 1.394 1_555 1_555
H90 C74 0.951 1_555 1_555
C75 C74 1.382 1_555 1_555
H91 C75 0.950 1_555 1_555
C76 C71 1.370 1_555 1_555
H92 C76 0.948 1_555 1_555
C77 C70 1.366 1_555 1_555
H93 C77 0.948 1_555 1_555
C78 C77 1.401 1_555 1_555
H94 C78 0.949 1_555 1_555
C79 C78 1.378 1_555 1_555
H95 C79 0.949 1_555 1_555
C80 C69 1.383 1_555 1_555
H96 C80 0.948 1_555 1_555
O25 H97 0.848 1_555 1_555
H98 O25 0.843 1_555 1_555
O26 H99 0.853 1_555 1_555
H100 O26 0.985 1_555 1_555
O27 H101 0.901 1_555 1_555
H102 O27 0.895 1_555 1_555
H103 O27 0.874 1_555 1_555
O28 H104 0.864 1_555 1_555
H105 O28 0.844 1_555 1_555
O29 H106 0.968 1_555 1_555
H107 O29 0.877 1_555 1_555
O30 H108 0.908 1_555 1_555
H109 O30 0.892 1_555 1_555
H110 O30 0.902 1_555 1_555
F1B Ta1 1.893 1_555 1_555
F4B Ta1 1.895 1_555 1_555
F5B Ta2 1.886 1_555 1_555
F6B Ta2 1.893 1_555 1_555
F7B Ta2 1.895 1_555 1_555
C11 C12 1.395 1_555 1_555
C15 C16 1.396 1_555 1_555
C19 C20 1.386 1_555 1_555
C31 C32 1.410 1_555 1_555
C35 C36 1.393 1_555 1_555
C39 C40 1.376 1_555 1_555
C51 C52 1.402 1_555 1_555
C55 C56 1.397 1_555 1_555
C59 C60 1.382 1_555 1_555
C71 C72 1.404 1_555 1_555
C75 C76 1.394 1_555 1_555
C79 C80 1.376 1_555 1_555
#END

data_CSD_CIF_SOGWIV
_audit_creation_date 2009-03-18
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD SOGWIV
_database_code_depnum_ccdc_archive 'CCDC 648461'
_chemical_formula_sum 'C12 H32 Cd2 O26'
_chemical_formula_moiety
;
(H2 O1)2n,n(C8 H4 Cd2 O18 4-),4n(H3 O1 1+),2n(C2 H6 O1)
;
_journal_coden_Cambridge 1295
_journal_volume 11
_journal_year 2008
_journal_page_first 951
_journal_name_full 'Inorg.Chem.Commun. '
loop_
_publ_author_name
"Rui-Qin Zhong"
"Ru-Qiang Zou"
"D.S.Pandey"
"T.Kiyobayashi"
"Qiang Xu"
_chemical_name_systematic
;
catena-(tetrakis(μ₂-Oxalato)-diaqua-di-cadmium tetrakis(hydroxonium) 
bis(ethanol) dihydrate clathrate)
;
_cell_volume   1372.507
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.977
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 183
#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 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 9.6172(5)
_cell_length_b 11.7826(6)
_cell_length_c 12.2734(6)
_cell_angle_alpha 90
_cell_angle_beta 99.295(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cd 1.76
O 0.71
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.2003(6) 0.2515(5) 0.7824(5)
C2 C 0.2996(6) 0.2087(5) 0.7047(5)
C3 C 0.5058(6) -0.0656(5) 1.0012(5)
C4 C -0.0632(7) -0.0007(5) 0.9529(5)
C5 C 0.3499(10) 0.1264(11) 0.2410(8)
H1 H 0.37340 0.04740 0.22670
H2 H 0.43230 0.16380 0.28350
H3 H 0.32240 0.16620 0.17070
C6 C 0.2315(6) 0.1290(6) 0.3048(5)
O1 O 0.3131(5) 0.1035(4) 0.6966(4)
O2 O 0.3611(5) 0.2828(4) 0.6564(4)
O3 O 0.1943(5) 0.3562(4) 0.7969(4)
O4 O 0.1319(5) 0.1790(4) 0.8262(3)
O5 O -0.0355(5) -0.0159(4) 0.8572(4)
O6 O -0.1828(5) 0.0130(4) 0.9769(4)
O7 O 0.4187(5) -0.1188(4) 0.9327(4)
O8 O 0.6002(5) -0.1077(4) 1.0688(4)
O9 O 0.1938(12) 0.2497(10) 0.3275(9)
H4 H 0.12660 0.25020 0.36360
O10 O 0.0433(5) -0.0251(4) 0.6520(4)
H5 H 0.05400 -0.06800 0.60040
H6 H 0.00700 0.03500 0.62610
O11 O 0.9194(7) 0.1582(5) 0.5345(5)
H7 H 0.91270 0.10990 0.48470
H8 H 0.95330 0.21700 0.51290
O12 O 0.9135(8) 0.7191(5) 0.9692(5)
H9 H 0.99440 0.69470 0.99410
H10 H 0.89580 0.76340 1.01790
H11 H 0.92660 0.76390 0.91950
O13 O 0.3299(9) 0.0036(5) 0.4914(5)
H12 H 0.35410 0.03540 0.55120
H13 H 0.38570 0.02450 0.45090
H14 H 0.35510 -0.06190 0.51030
Cd1 Cd 0.21337(3) -0.01752(3) 0.82941(2)
C1A C 0.2997(6) -0.2485(5) 0.7176(5)
C2A C 0.2004(6) -0.2913(5) 0.7953(5)
C3B C 0.4942(6) 0.0656(5) 0.9988(5)
C4B C 0.0632(7) 0.0007(5) 1.0471(5)
O1A O 0.1869(5) -0.3965(4) 0.8034(4)
O2A O 0.1389(5) -0.2172(4) 0.8436(4)
O2* O 0.3611(5) -0.7172(4) 0.6564(4)
O3A O 0.3057(5) -0.1438(4) 0.7031(4)
O3* O 0.1943(5) -0.6438(4) 0.7969(4)
O4A O 0.3681(5) -0.3210(4) 0.6738(3)
O5B O 0.0355(5) 0.0159(4) 1.1428(4)
O5A O 0.5355(5) -0.5159(4) 0.6428(4)
O6B O 0.1828(5) -0.0130(4) 1.0231(4)
O6C O 0.3172(5) -0.5130(4) 0.4769(4)
O7B O 0.5813(5) 0.1188(4) 1.0673(4)
O7A O 0.0813(5) -0.6188(4) 0.5673(4)
O8B O 0.3998(5) 0.1077(4) 0.9312(4)
O8C O 0.1002(5) -0.3923(4) 0.5688(4)
O10A O 0.4567(5) -0.5251(4) 0.8480(4)
H5A H 0.44600 -0.56800 0.89960
H6A H 0.49300 -0.46500 0.87390
Cd1A Cd 0.28663(3) -0.51752(3) 0.67059(2)
Cd1A* Cd 0.28663(3) 0.48248(3) 0.67059(2)
Cd1B Cd -0.21337(3) 0.01752(3) 1.17059(2)
Cd1B* Cd 0.78663(3) 0.01752(3) 1.17059(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 1.539 1_555 1_555
C2 O1 1.252 1_555 1_555
C3 O7 1.255 1_555 1_555
C4 O5 1.258 1_555 1_555
C5 H1 0.980 1_555 1_555
H2 C5 0.980 1_555 1_555
H3 C5 0.980 1_555 1_555
C6 C5 1.483 1_555 1_555
O1 Cd1 2.473 1_555 1_555
O2 C2 1.256 1_555 1_555
O3 C1 1.249 1_555 1_555
O4 C1 1.251 1_555 1_555
O5 Cd1 2.472 1_555 1_555
O6 C4 1.243 1_555 1_555
O7 Cd1 2.474 1_555 1_555
O8 C3 1.231 1_555 1_555
O9 C6 1.505 1_555 1_555
H4 O9 0.841 1_555 1_555
O10 H5 0.830 1_555 1_555
H6 O10 0.830 1_555 1_555
O11 H7 0.830 1_555 1_555
H8 O11 0.827 1_555 1_555
O12 H9 0.839 1_555 1_555
H10 O12 0.832 1_555 1_555
H11 O12 0.832 1_555 1_555
O13 H12 0.823 1_555 1_555
H13 O13 0.826 1_555 1_555
H14 O13 0.831 1_555 1_555
Cd1 O4 2.443 1_555 1_555
C1A C2A 1.539 1_555 1_555
C2A O1A 1.252 1_555 1_555
C3B C3 1.550 1_555 1_555
C4B C4 1.536 1_555 1_555
O1A Cd1A 2.473 1_555 1_555
O2A Cd1 2.474 1_555 1_555
O2* Cd1A 2.474 1_555 1_555
O3A Cd1 2.419 1_555 1_555
O3* Cd1A 2.419 1_555 1_555
O4A C1A 1.251 1_555 1_555
O5B C4B 1.258 1_555 1_555
O5A Cd1A 2.472 1_555 1_555
O6B Cd1 2.443 1_555 1_555
O6C Cd1A 2.443 1_555 1_555
O7B C3B 1.255 1_555 1_555
O7A Cd1A 2.474 1_555 1_555
O8B Cd1 2.496 1_555 1_555
O8C Cd1A 2.496 1_555 1_555
O10A H5A 0.830 1_555 1_555
H6A O10A 0.830 1_555 1_555
Cd1A O4A 2.443 1_555 1_555
Cd1A* O2 2.474 1_555 1_555
Cd1B O6 2.443 1_555 1_555
Cd1B* O8 2.496 1_555 1_555
O3 Cd1A* 2.419 1_555 1_555
O10 Cd1 2.505 1_555 1_555
C1A O3A 1.249 1_555 1_555
C2A O2A 1.256 1_555 1_555
C3B O8B 1.231 1_555 1_555
C4B O6B 1.243 1_555 1_555
O5B Cd1B 2.472 1_555 1_555
O7B Cd1B* 2.474 1_555 1_555
O10A Cd1A 2.505 1_555 1_555
#END

data_CSD_CIF_SOPNIU01
_audit_creation_date 2012-07-01
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD SOPNIU01
_database_code_depnum_ccdc_archive 'CCDC 878717'
_chemical_formula_sum 'C7 H13 N1 O5 S1'
_chemical_formula_moiety
;
C7 H10 N1 1+,O4 S1 2-,H3 O1 1+
;
_journal_coden_Cambridge 1147
_journal_volume 11
_journal_year 2011
_journal_page_first 4904
_journal_name_full 'Cryst.Growth Des. '
loop_
_publ_author_name
"K.M.Anderson"
"A.E.Goeta"
"J.E.Martin"
"S.A.Mason"
"G.J.McIntyre"
"B.C.R.Sansam"
"C.Wilkinson"
"J.W.Steed"
_chemical_name_systematic
;
2-Methylanilinium oxonium sulfate
;
_cell_volume    952.054
_exptl_crystal_density_diffrn 1.558
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 120
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0297
_refine_ls_wR_factor_gt 0.0297
_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 9.3853(19)
_cell_length_b 9.888(2)
_cell_length_c 10.259(2)
_cell_angle_alpha 90
_cell_angle_beta 90.00(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
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 0.48530(3) 0.14084(3) 0.77054(3)
O1 O 0.42444(10) 0.16006(9) 0.63498(9)
O2 O 0.49662(10) 0.26551(9) 0.83861(9)
O3 O 0.62575(10) 0.07654(9) 0.75394(9)
O4 O 0.38991(10) 0.05157(9) 0.84641(9)
O5 O 0.32806(11) 0.11258(10) 1.07895(10)
H1 H 0.362(2) 0.189(2) 1.099(2)
H2 H 0.351(3) 0.057(3) 1.134(2)
H3 H 0.350(2) 0.090(2) 0.993(2)
N1 N 0.68723(11) 0.42707(11) 0.96709(10)
H4 H 0.62550 0.36560 0.93290
H5 H 0.66330 0.51140 0.93920
H6 H 0.68270 0.42400 1.05570
C1 C 0.80727(15) 0.18419(14) 1.05152(14)
H7 H 0.80190 0.22350 1.13900
H8 H 0.85490 0.09610 1.05600
H9 H 0.71080 0.17250 1.01670
C2 C 0.89021(14) 0.27659(13) 0.96406(12)
C3 C 0.83293(13) 0.39508(13) 0.92440(12)
C4 C 0.90765(14) 0.48396(13) 0.84578(12)
H10 H 0.86440 0.56630 0.81910
C5 C 1.04557(14) 0.45378(15) 0.80549(13)
H11 H 1.09650 0.51500 0.75140
C6 C 1.10610(15) 0.33678(15) 0.84394(14)
H12 H 1.20030 0.31470 0.81760
C7 C 1.02941(15) 0.24923(14) 0.92221(14)
H13 H 1.07300 0.16700 0.94880
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 1.515 1_555 1_555
O2 S1 1.421 1_555 1_555
O3 S1 1.473 1_555 1_555
O4 S1 1.479 1_555 1_555
O5 H1 0.845 1_555 1_555
H2 O5 0.817 1_555 1_555
H3 O5 0.933 1_555 1_555
N1 H4 0.910 1_555 1_555
H5 N1 0.910 1_555 1_555
H6 N1 0.911 1_555 1_555
C1 H7 0.979 1_555 1_555
H8 C1 0.980 1_555 1_555
H9 C1 0.980 1_555 1_555
C2 C1 1.499 1_555 1_555
C3 N1 1.470 1_555 1_555
C4 C3 1.384 1_555 1_555
H10 C4 0.950 1_555 1_555
C5 C4 1.391 1_555 1_555
H11 C5 0.950 1_555 1_555
C6 C5 1.348 1_555 1_555
H12 C6 0.950 1_555 1_555
C7 C2 1.402 1_555 1_555
H13 C7 0.950 1_555 1_555
C2 C3 1.352 1_555 1_555
C6 C7 1.383 1_555 1_555
#END

data_CSD_CIF_TAKGUJ
_audit_creation_date 2011-03-21
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD TAKGUJ
_database_code_depnum_ccdc_archive 'CCDC 682447'
_chemical_formula_sum 'C20 H28 Gd1 N7 O21 Zn1'
_chemical_formula_moiety
;
H3 O1 1+,C19 H21 Gd1 N6 O16 Zn1,N1 O3 1-,C1 H4 O1
;
_journal_coden_Cambridge 155
_journal_volume 363
_journal_year 2010
_journal_page_first 3706
_journal_name_full 'Inorg.Chim.Acta '
loop_
_publ_author_name
"Jing-Hua Wang"
"Peng-Fei Yan"
"Guang-Ming Li"
"Ju-Wen Zhang"
"Peng Chen"
"M.Suda"
"Y.Einaga"
_chemical_name_systematic
;
Oxonium 
(μ₂-1,3-bis((3-methoxy-2-oxidobenzylidene)amino)propane-N,N',O,O,O',O',O'',
O''')-tris(nitrato-O,O')-(nitric acid-O)-gadolinium(iii)-zinc(ii) nitrate 
methanol solvate
;
_cell_volume   3389.673
_exptl_crystal_colour 'brown'
_exptl_crystal_density_diffrn 1.813
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0411
_refine_ls_wR_factor_gt 0.0411
_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 17.765(4)
_cell_length_b 9.3843(19)
_cell_length_c 21.606(4)
_cell_angle_alpha 90
_cell_angle_beta 109.77(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Gd 1.82
N 0.68
O 0.68
Zn 1.22
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.2444(3) 0.9640(5) 0.0144(2)
C2 C 0.2949(3) 0.9965(6) -0.0219(3)
C3 C 0.2870(4) 1.1207(7) -0.0577(3)
H1 H 0.31950 1.13830 -0.08280
C4 C 0.2291(4) 1.2197(7) -0.0555(4)
H2 H 0.22400 1.30480 -0.07870
C5 C 0.1803(4) 1.1944(6) -0.0204(4)
H3 H 0.14260 1.26240 -0.01950
C6 C 0.1859(3) 1.0660(6) 0.0149(3)
C7 C 0.1334(3) 1.0492(6) 0.0523(3)
H4 H 0.10510 1.13010 0.05630
C8 C 0.0612(4) 0.9508(7) 0.1145(3)
H5 H 0.00910 0.92250 0.08450
H6 H 0.05780 1.05000 0.12590
C9 C 0.0817(4) 0.8611(8) 0.1762(3)
H7 H 0.13720 0.87770 0.20250
H8 H 0.04910 0.89240 0.20180
C10 C 0.0695(4) 0.7065(7) 0.1639(3)
H9 H 0.01820 0.69120 0.12980
H10 H 0.06780 0.66050 0.20360
C11 C 0.1544(3) 0.5126(6) 0.1666(2)
H11 H 0.12810 0.47500 0.19360
C12 C 0.2147(3) 0.4230(6) 0.1552(2)
C13 C 0.2228(4) 0.2841(6) 0.1817(3)
H12 H 0.18890 0.25420 0.20380
C14 C 0.2800(4) 0.1922(6) 0.1753(3)
H13 H 0.28350 0.10020 0.19200
C15 C 0.3323(4) 0.2362(6) 0.1441(3)
H14 H 0.37170 0.17460 0.14060
C16 C 0.3258(3) 0.3710(5) 0.1184(3)
C17 C 0.2662(3) 0.4668(5) 0.1221(2)
C18 C 0.4373(4) 0.3372(7) 0.0803(4)
H15 H 0.47370 0.31230 0.12300
H16 H 0.46580 0.38660 0.05610
H17 H 0.41380 0.25220 0.05710
C19 C 0.3997(4) 0.9138(7) -0.0595(3)
H18 H 0.36620 0.92740 -0.10440
H19 H 0.43350 0.83240 -0.05660
H20 H 0.43220 0.99690 -0.04430
C20 C 0.6224(6) 0.5125(8) 0.2965(5)
H21 H 0.64330 0.44390 0.33100
H22 H 0.56670 0.49360 0.27380
H23 H 0.62840 0.60660 0.31500
Gd1 Gd 0.364737(14) 0.69382(3) 0.064023(11)
N1 N 0.1203(3) 0.9369(5) 0.0809(2)
N2 N 0.1331(3) 0.6386(5) 0.1437(2)
N3 N 0.4201(3) 0.8740(6) 0.1810(3)
N4 N 0.5428(3) 0.6991(5) 0.1122(2)
N5 N 0.3162(3) 0.5695(5) -0.0688(2)
N6 N 0.0320(3) 0.6661(6) -0.0359(3)
N7 N 0.6526(4) 0.1343(7) 0.2417(3)
O1 O 0.2554(2) 0.8425(4) 0.04785(18)
O2 O 0.3504(2) 0.8907(4) -0.01924(18)
O3 O 0.2631(2) 0.5949(4) 0.09533(18)
O4 O 0.3751(2) 0.4283(4) 0.0873(2)
O5 O 0.3850(3) 0.7592(6) 0.1822(2)
O6 O 0.4477(3) 0.9505(7) 0.2298(3)
O7 O 0.4258(3) 0.9114(5) 0.1261(2)
O8 O 0.5059(3) 0.7503(6) 0.0577(2)
O9 O 0.6147(3) 0.7184(6) 0.1402(3)
O10 O 0.5027(2) 0.6261(5) 0.1398(2)
O11 O 0.3893(3) 0.5799(5) -0.0335(2)
O12 O 0.2946(3) 0.5303(6) -0.1260(2)
O13 O 0.2662(2) 0.6034(5) -0.0419(2)
O14 O 0.1082(2) 0.6691(5) -0.0186(2)
O15 O 0.0003(3) 0.6852(6) 0.0045(3)
O16 O -0.0062(3) 0.6447(7) -0.0944(3)
O17 O 0.6895(5) 0.2199(7) 0.2188(4)
O18 O 0.6088(5) 0.1778(7) 0.2713(4)
O19 O 0.6618(4) 0.0063(6) 0.2340(3)
O20 O 0.6675(4) 0.5024(7) 0.2486(3)
Zn1 Zn 0.16994(3) 0.73840(6) 0.07537(3)
O21 O 0.6119(4) 0.8973(7) 0.3450(3)
H24 H 0.663(5) 0.405(9) 0.210(4)
H25 H 0.617(4) 0.793(3) 0.313(3)
H26 H 0.665(2) 0.906(6) 0.385(2)
H27 H -0.010(5) 0.760(6) 0.032(3)
H28 H 0.603(4) 0.986(4) 0.314(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 1.410 1_555 1_555
C2 C3 1.379 1_555 1_555
C3 H1 0.931 1_555 1_555
C4 C3 1.399 1_555 1_555
H2 C4 0.931 1_555 1_555
C5 C4 1.352 1_555 1_555
H3 C5 0.930 1_555 1_555
C6 C1 1.416 1_555 1_555
C7 C6 1.434 1_555 1_555
H4 C7 0.931 1_555 1_555
C8 H5 0.970 1_555 1_555
H6 C8 0.970 1_555 1_555
C9 C8 1.513 1_555 1_555
H7 C9 0.970 1_555 1_555
H8 C9 0.972 1_555 1_555
C10 C9 1.478 1_555 1_555
H9 C10 0.969 1_555 1_555
H10 C10 0.970 1_555 1_555
C11 H11 0.931 1_555 1_555
C12 C11 1.447 1_555 1_555
C13 C12 1.411 1_555 1_555
H12 C13 0.929 1_555 1_555
C14 C13 1.375 1_555 1_555
H13 C14 0.930 1_555 1_555
C15 C14 1.383 1_555 1_555
H14 C15 0.930 1_555 1_555
C16 C15 1.371 1_555 1_555
C17 C12 1.400 1_555 1_555
C18 H15 0.959 1_555 1_555
H16 C18 0.961 1_555 1_555
H17 C18 0.959 1_555 1_555
C19 H18 0.960 1_555 1_555
H19 C19 0.960 1_555 1_555
H20 C19 0.960 1_555 1_555
C20 H21 0.960 1_555 1_555
H22 C20 0.961 1_555 1_555
H23 C20 0.960 1_555 1_555
Gd1 O1 2.320 1_555 1_555
N1 C7 1.282 1_555 1_555
N2 C10 1.485 1_555 1_555
N3 O5 1.249 1_555 1_555
N4 O8 1.235 1_555 1_555
N5 O11 1.268 1_555 1_555
N6 O14 1.277 1_555 1_555
N7 O17 1.241 1_555 1_555
O1 C1 1.329 1_555 1_555
O2 C2 1.387 1_555 1_555
O3 C17 1.327 1_555 1_555
O4 C16 1.381 1_555 1_555
O5 Gd1 2.531 1_555 1_555
O6 N3 1.232 1_555 1_555
O7 Gd1 2.482 1_555 1_555
O8 Gd1 2.612 1_555 1_555
O9 N4 1.228 1_555 1_555
O10 Gd1 2.525 1_555 1_555
O11 Gd1 2.529 1_555 1_555
O12 N5 1.220 1_555 1_555
O13 Gd1 2.512 1_555 1_555
O14 Zn1 2.060 1_555 1_555
O15 N6 1.202 1_555 1_555
O16 N6 1.232 1_555 1_555
O18 N7 1.232 1_555 1_555
O19 N7 1.231 1_555 1_555
O20 C20 1.511 1_555 1_555
Zn1 N1 2.082 1_555 1_555
O21 H25 1.219 1_555 1_555
H24 O20 1.222 1_555 1_555
H26 O21 1.045 1_555 1_555
H27 O15 0.976 1_555 1_555
H28 O21 1.046 1_555 1_555
C5 C6 1.411 1_555 1_555
C8 N1 1.470 1_555 1_555
C11 N2 1.288 1_555 1_555
C16 C17 1.412 1_555 1_555
C18 O4 1.445 1_555 1_555
C19 O2 1.444 1_555 1_555
Gd1 O2 2.531 1_555 1_555
Gd1 O3 2.325 1_555 1_555
Gd1 O4 2.536 1_555 1_555
N2 Zn1 2.034 1_555 1_555
N3 O7 1.273 1_555 1_555
N4 O10 1.273 1_555 1_555
N5 O13 1.256 1_555 1_555
O1 Zn1 2.055 1_555 1_555
O3 Zn1 2.063 1_555 1_555
#END

data_CSD_CIF_TULSAW
_audit_creation_date 2015-05-13
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD TULSAW
_database_code_depnum_ccdc_archive 'CCDC 901943'
_chemical_formula_sum 'C6 H47 N3 O43 Se6 U4'
_chemical_formula_moiety
;
(H4 O18 Se3 U2 2-)n,n(H4 O18 Se3 U2 2-),3n(C2 H8 N1 1+),n(H3 O1 1+),6n(H2 O1)
;
_journal_coden_Cambridge 208
_journal_volume 229
_journal_year 2015
_journal_page_first 32
_journal_name_full 'J.Solid State Chem. '
loop_
_publ_author_name
"V.V.Gurzhiy"
"V.M.Kovrugin"
"O.S.Tyumentseva"
"P.A.Mikhaylenko"
"S.V.Krivovichev"
"I.G.Tananaev"
_chemical_name_systematic
;
catena-(tris(Dimethylammonium) oxonium 
bis(μ₃-selenato)-(μ₂-selenato)-diaqua-tetraoxo-di-uranium 
bis(μ₃-selenato)-(μ₂-selenato)-diaqua-tetraoxo-di-uranium hexahydrate)
;
_cell_volume   4746.075
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 3.173
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 210
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0482
_refine_ls_wR_factor_gt 0.0482
_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 12.451(5)
_cell_length_b 31.126(5)
_cell_length_c 14.197(4)
_cell_angle_alpha 90
_cell_angle_beta 120.39(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
Se 1.22
U 1.96
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
U1 U -0.22219(5) 0.75690(2) 0.00130(3)
U2 U 0.21783(5) 0.75634(2) 0.46016(3)
Se1 Se -0.12994(13) 0.73718(5) 0.29126(9)
Se2 Se 0.12478(14) 0.73712(5) 0.16999(9)
Se3 Se 0.49691(13) 0.73376(5) 0.73037(9)
O1 O 0.1536(10) 0.7641(3) 0.0866(7)
O2 O -0.0241(11) 0.7251(4) 0.1086(7)
O3 O 0.1601(10) 0.7689(4) 0.2735(6)
O4 O 0.0197(11) 0.7243(4) 0.3540(8)
O5 O -0.1674(10) 0.7697(3) 0.1880(7)
O6 O 0.4255(11) 0.7039(4) 0.7752(8)
O7 O -0.1560(11) 0.7638(4) 0.3763(7)
O8 O 0.3955(10) 0.7666(3) 0.6356(7)
O9 O -0.2725(11) 0.7042(4) -0.0003(8)
O10 O 0.5683(11) 0.7035(4) 0.6867(8)
O11 O 0.5985(10) 0.7663(4) 0.8281(7)
O12 O -0.2073(12) 0.6926(4) 0.2532(9)
O13 O -0.1685(11) 0.8097(4) 0.0029(8)
O14 O 0.1654(12) 0.8091(4) 0.4600(8)
O15 O -0.3997(12) 0.7856(4) 0.0144(8)
O16 O 0.1996(12) 0.6933(4) 0.2102(8)
O17 O 0.3900(12) 0.7837(5) 0.4440(8)
O18 O 0.2736(11) 0.7034(4) 0.4630(8)
U3 U 0.78135(6) 0.49438(2) 0.02168(4)
U4 U 0.77862(6) 0.50758(2) 0.51948(4)
Se4 Se 0.87132(14) 0.48749(5) 0.81003(9)
Se5 Se 0.87483(14) 0.51327(5) 0.31161(9)
Se6 Se 0.49929(14) 0.48388(5) 0.24970(9)
O19 O 1.0162(10) 0.4749(4) 0.8695(7)
O20 O 0.8459(11) 0.4859(4) 0.3954(7)
O21 O 0.8387(11) 0.4812(3) 0.2076(6)
O22 O 1.0217(10) 0.5236(4) 0.3728(7)
O23 O 0.8363(10) 0.5194(4) 0.7066(6)
O24 O 0.5978(10) 0.5169(3) 0.3450(7)
O25 O 0.8470(11) 0.5151(4) 0.8959(7)
O26 O 0.5675(12) 0.4530(4) 0.2048(8)
O27 O 0.4330(11) 0.4529(4) 0.2973(8)
O28 O 0.7254(11) 0.4550(4) 0.5180(8)
O29 O 0.8322(12) 0.5590(4) 0.5214(8)
O30 O 0.7277(11) 0.5473(4) 0.0185(8)
O31 O 0.3999(11) 0.5154(4) 0.1529(7)
O32 O 0.8370(12) 0.4421(4) 0.0236(8)
O33 O 0.7892(11) 0.4432(4) 0.7704(8)
O34 O 0.8002(12) 0.5580(4) 0.2719(9)
O35 O 0.6045(11) 0.4661(4) 0.0355(7)
O36 O 0.6052(12) 0.5377(5) 0.5339(8)
O37 O 0.5759(13) 0.6264(6) 0.8772(11)
H1 H 0.529(16) 0.610(4) 0.894(14)
H2 H 0.539(18) 0.649(5) 0.827(15)
O38 O 0.5822(14) 0.3752(5) 0.397(1)
H3 H 0.60610 0.38060 0.46370
H4 H 0.52890 0.39410 0.35680
O39 O 0.5860(15) 0.4024(5) 0.589(1)
H5 H 0.64360 0.42140 0.64640
H6 H 0.57220 0.37880 0.57640
O40 O 0.1063(17) 0.3751(8) 0.7828(15)
H7 H 0.11(3) 0.394(6) 0.734(19)
H8 H 0.12(3) 0.349(4) 0.76(2)
O41 O 0.1082(17) 0.6263(7) 0.2619(16)
H9 H 0.13(2) 0.655(4) 0.242(16)
H10 H 0.08(2) 0.615(6) 0.183(9)
O42 O 0.4184(14) 0.4214(6) 0.888(2)
H11 H 0.32810 0.41830 0.84330
H12 H 0.45820 0.44920 0.92160
O43 O 0.4256(15) 0.3423(7) 0.9340(14)
H13 H 0.431(9) 0.3764(15) 0.938(9)
H14 H 0.333(8) 0.330(4) 0.884(13)
H15 H 0.42(2) 0.342(5) 1.010(9)
N1 N 0.487(2) 0.6079(8) 0.2506(18)
H16 H 0.50130 0.58220 0.22000
H17 H 0.46080 0.59780 0.30050
C1 C 0.375(3) 0.6257(11) 0.161(2)
H18 H 0.30360 0.61290 0.15900
H19 H 0.37260 0.61980 0.09350
H20 H 0.37350 0.65620 0.17020
C2 C 0.611(3) 0.6246(12) 0.322(2)
H21 H 0.64070 0.61460 0.39520
H22 H 0.60840 0.65550 0.32100
H23 H 0.66570 0.61490 0.29750
N2 N 0.791(3) 0.6198(10) 0.854(2)
H24 H 0.73290 0.64070 0.85340
H25 H 0.75860 0.59160 0.85590
C3 C 0.787(3) 0.6236(12) 0.743(3)
H26 H 0.74510 0.64980 0.70780
H27 H 0.74240 0.59960 0.69810
H28 H 0.87000 0.62390 0.75590
C4 C 0.910(3) 0.6252(13) 0.960(3)
H29 H 0.91900 0.60220 1.00840
H30 H 0.90910 0.65220 0.99200
H31 H 0.97860 0.62470 0.94680
N3 N 0.794(3) 0.3689(11) 0.372(2)
H32 H 0.77090 0.33920 0.37250
H33 H 0.73270 0.38680 0.37560
C5 C 0.920(3) 0.3767(14) 0.475(2)
H34 H 0.91970 0.40440 0.50500
H35 H 0.98490 0.37590 0.45750
H36 H 0.93480 0.35490 0.52820
C6 C 0.789(4) 0.3768(15) 0.272(3)
H37 H 0.70960 0.39430 0.22560
H38 H 0.78270 0.35180 0.23700
H39 H 0.85540 0.39480 0.28540
U1* U 0.77781(5) 0.75690(2) 1.00130(3)
U1C U -0.22219(5) 0.74310(2) 0.50130(3)
U2C U 0.21783(5) 0.74366(2) -0.03984(3)
O1C O 0.1536(10) 0.7359(3) 0.5866(7)
O7C O -0.1560(11) 0.7362(4) -0.1237(7)
O11* O -0.4015(10) 0.7663(4) -0.1719(7)
U3* U 0.78135(6) 0.49438(2) 1.02168(4)
U3B U 0.21865(6) 0.50562(2) -0.02168(4)
U3B* U 1.21865(6) 0.50562(2) 0.97832(4)
U4B U 1.22138(6) 0.49242(2) 0.48052(4)
O19B O 0.9838(10) 0.5251(4) 0.1305(7)
O22B O 0.9783(10) 0.4764(4) 0.6272(7)
O25* O 0.8470(11) 0.5151(4) -0.1041(7)
O31B O 0.6001(11) 0.4846(4) -0.1529(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
U1 O2 2.363 1_555 1_555
U2 O3 2.401 1_555 1_555
Se1 O4 1.657 1_555 1_555
Se2 O1 1.633 1_555 1_555
Se3 O6 1.622 1_555 1_555
O1 U2C 2.391 1_555 1_555
O2 Se2 1.644 1_555 1_555
O3 Se2 1.636 1_555 1_555
O4 U2 2.364 1_555 1_555
O5 U1 2.413 1_555 1_555
O7 Se1 1.627 1_555 1_555
O8 U2 2.372 1_555 1_555
O9 U1 1.752 1_555 1_555
O10 Se3 1.618 1_555 1_555
O11 Se3 1.666 1_555 1_555
O12 Se1 1.618 1_555 1_555
O13 U1 1.770 1_555 1_555
O14 U2 1.767 1_555 1_555
O15 U1 2.477 1_555 1_555
O16 Se2 1.586 1_555 1_555
O17 U2 2.423 1_555 1_555
O18 U2 1.781 1_555 1_555
U3 O21 2.395 1_555 1_555
U4 O20 2.399 1_555 1_555
Se4 O19 1.606 1_555 1_555
Se5 O20 1.644 1_555 1_555
Se6 O24 1.647 1_555 1_555
O19 U3B* 2.391 1_555 1_555
O21 Se5 1.645 1_555 1_555
O22 Se5 1.611 1_555 1_555
O23 U4 2.404 1_555 1_555
O24 U4 2.376 1_555 1_555
O25 Se4 1.640 1_555 1_555
O26 Se6 1.612 1_555 1_555
O27 Se6 1.622 1_555 1_555
O28 U4 1.762 1_555 1_555
O29 U4 1.729 1_555 1_555
O30 U3 1.769 1_555 1_555
O31 Se6 1.632 1_555 1_555
O32 U3 1.763 1_555 1_555
O33 Se4 1.637 1_555 1_555
O34 Se5 1.609 1_555 1_555
O35 U3 2.470 1_555 1_555
O36 U4 2.456 1_555 1_555
O37 H1 0.894 1_555 1_555
H2 O37 0.939 1_555 1_555
O38 H3 0.853 1_555 1_555
H4 O38 0.854 1_555 1_555
O39 H5 0.968 1_555 1_555
H6 O39 0.755 1_555 1_555
O40 H7 0.928 1_555 1_555
H8 O40 0.922 1_555 1_555
O41 H9 1.014 1_555 1_555
H10 O41 1.051 1_555 1_555
O42 H11 0.977 1_555 1_555
H12 O42 0.991 1_555 1_555
O43 H13 1.063 1_555 1_555
H14 O43 1.073 1_555 1_555
H15 O43 1.116 1_555 1_555
N1 H16 0.969 1_555 1_555
H17 N1 0.970 1_555 1_555
C1 N1 1.440 1_555 1_555
H18 C1 0.961 1_555 1_555
H19 C1 0.961 1_555 1_555
H20 C1 0.960 1_555 1_555
C2 N1 1.448 1_555 1_555
H21 C2 0.962 1_555 1_555
H22 C2 0.962 1_555 1_555
H23 C2 0.957 1_555 1_555
N2 H24 0.970 1_555 1_555
H25 N2 0.972 1_555 1_555
C3 N2 1.556 1_555 1_555
H26 C3 0.961 1_555 1_555
H27 C3 0.956 1_555 1_555
H28 C3 0.954 1_555 1_555
C4 N2 1.494 1_555 1_555
H29 C4 0.959 1_555 1_555
H30 C4 0.958 1_555 1_555
H31 C4 0.963 1_555 1_555
N3 H32 0.969 1_555 1_555
H33 N3 0.967 1_555 1_555
C5 N3 1.529 1_555 1_555
H34 C5 0.962 1_555 1_555
H35 C5 0.958 1_555 1_555
H36 C5 0.961 1_555 1_555
C6 N3 1.411 1_555 1_555
H37 C6 1.024 1_555 1_555
H38 C6 0.905 1_555 1_555
H39 C6 0.935 1_555 1_555
U1* O11 2.358 1_555 1_555
U1C O7 2.392 1_555 1_555
O1C U2 2.391 1_555 1_555
O7C U1 2.392 1_555 1_555
O11* U1 2.358 1_555 1_555
U3* O25 2.398 1_555 1_555
U3B O31 2.381 1_555 1_555
U4B O22 2.370 1_555 1_555
O19B U3 2.391 1_555 1_555
O22B U4 2.370 1_555 1_555
O25* U3 2.398 1_555 1_555
O31B U3 2.381 1_555 1_555
Se1 O5 1.643 1_555 1_555
Se3 O8 1.652 1_555 1_555
Se4 O23 1.639 1_555 1_555
#END

data_CSD_CIF_UNAVUB
_audit_creation_date 2011-06-16
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD UNAVUB
_database_code_depnum_ccdc_archive 'CCDC 777224'
_chemical_formula_sum 'C18 H58 Cl1 Co1 Mo8 N10 O32'
_chemical_formula_moiety
;
C6 H24 Co1 N6 3+,Mo8 O26 4-,4(C3 H7 N1 O1),2(H3 O1 1+),Cl1 1-
;
_journal_coden_Cambridge 1147
_journal_volume 11
_journal_year 2011
_journal_page_first 139
_journal_name_full 'Cryst.Growth Des. '
loop_
_publ_author_name
"C.Dey"
"R.Das"
"P.Pachfule"
"P.Poddar"
"R.Banerjee"
_chemical_name_systematic
;
tris(ethylenediamine)-cobalt(iii) bis(hydroxonium) 
bis(μ₅-oxo)-tetrakis(μ₃-oxo)-hexakis(μ₂-oxo)-tetradecaoxo-octa-molybd
enum chloride N,N-dimethylformamide solvate
;
_cell_volume   2448.354
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 2.425
_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 10.198(4)
_cell_length_b 12.330(5)
_cell_length_c 19.818(8)
_cell_angle_alpha 81.068(6)
_cell_angle_beta 86.281(6)
_cell_angle_gamma 84.809(7)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
Co 1.26
Mo 1.37
N 0.68
O 0.75
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.2413(6) 0.4869(6) 0.7323(3)
H1 H 0.22240 0.54040 0.69070
H2 H 0.15680 0.46280 0.75440
C2 C 0.3283(6) 0.3904(5) 0.7144(3)
H3 H 0.33460 0.33160 0.75450
H4 H 0.29190 0.36040 0.67670
C3 C 0.6982(6) 0.3913(6) 0.8066(3)
H5 H 0.70080 0.33230 0.77770
H6 H 0.74100 0.36100 0.84970
C4 C 0.7679(6) 0.4875(6) 0.7695(3)
H7 H 0.77690 0.54170 0.80060
H8 H 0.85690 0.46240 0.75220
C5 C 0.4279(6) 0.7693(6) 0.6953(3)
H9 H 0.33870 0.77680 0.71790
H10 H 0.43560 0.83070 0.65710
C6 C 0.5318(6) 0.7708(6) 0.7458(3)
H11 H 0.62000 0.77490 0.72200
H12 H 0.51340 0.83520 0.77020
C7 C 0.2614(8) 0.1272(7) 0.9581(5)
H13 H 0.24300 0.15250 0.91000
H14 H 0.19120 0.15800 0.98750
H15 H 0.26530 0.04660 0.96720
C8 C 0.4158(8) 0.1485(7) 1.0447(4)
H16 H 0.49740 0.18240 1.04930
H17 H 0.42700 0.06970 1.06250
H18 H 0.34340 0.18350 1.07080
C9 C 0.4680(8) 0.2103(7) 0.9249(4)
H19 H 0.54560 0.23560 0.93900
C10 C 0.7954(8) 0.1056(7) 0.7884(4)
H20 H 0.79000 0.15160 0.74540
C11 C 1.007(1) 0.1779(7) 0.7937(5)
H21 H 0.98260 0.21700 0.74880
H22 H 1.09160 0.13460 0.78900
H23 H 1.01500 0.23140 0.82470
C12 C 0.9232(11) 0.0413(9) 0.8882(5)
H24 H 0.90480 0.08970 0.92310
H25 H 1.01450 0.00900 0.89060
H26 H 0.86310 -0.01760 0.89640
C13 C -0.0283(11) 0.0058(9) 0.3800(5)
H27 H -0.11980 -0.01180 0.37850
H28 H -0.02120 0.04790 0.41750
H29 H 0.02920 -0.06260 0.38740
C14 C -0.0684(8) 0.0933(6) 0.2640(4)
H30 H -0.03940 0.13860 0.22350
C15 C 0.1431(8) 0.1092(8) 0.3087(4)
H31 H 0.15500 0.15490 0.26400
H32 H 0.20890 0.04580 0.31230
H33 H 0.15410 0.15290 0.34500
C16 C 0.6482(11) 0.1463(8) 0.5067(4)
H34 H 0.57240 0.13060 0.48290
H35 H 0.72510 0.09740 0.49560
H36 H 0.66730 0.22310 0.49210
C17 C 0.5645(10) 0.0239(7) 0.6074(4)
H37 H 0.54890 0.01880 0.65710
H38 H 0.62730 -0.03700 0.59700
H39 H 0.48110 0.01960 0.58640
C18 C 0.6156(8) 0.2078(7) 0.6177(4)
H40 H 0.63970 0.27680 0.59410
Co1 Co 0.49949(7) 0.54414(7) 0.74526(4)
Mo1 Mo 0.01790(5) 0.59883(4) 0.42365(2)
Mo2 Mo 0.03397(5) 0.65230(5) 0.59083(3)
Mo3 Mo 0.03215(5) 0.40268(4) 0.94201(2)
Mo4 Mo -0.19066(5) 0.26414(5) 1.05370(3)
Mo5 Mo 0.05900(5) 0.34563(5) 1.11991(3)
Mo6 Mo -0.22762(5) 0.74759(5) 0.50756(3)
Mo7 Mo 0.27517(5) 0.50521(5) 0.50580(3)
Mo8 Mo 0.28004(5) 0.48148(4) 1.00740(2)
N1 N 0.3145(5) 0.5380(5) 0.7804(3)
H41 H 0.31070 0.49680 0.82330
H42 H 0.27720 0.60790 0.78370
N2 N 0.4608(5) 0.4289(5) 0.6930(3)
H43 H 0.46350 0.45630 0.64700
H44 H 0.52370 0.37060 0.70000
N3 N 0.5592(5) 0.4335(5) 0.8212(3)
H45 H 0.55370 0.46430 0.86080
H46 H 0.50570 0.37620 0.82740
N4 N 0.6858(5) 0.5376(5) 0.7119(3)
H47 H 0.69810 0.49590 0.67700
H48 H 0.70960 0.60740 0.69540
N5 N 0.3852(6) 0.1634(5) 0.9721(3)
N6 N 0.5269(5) 0.6672(5) 0.7945(3)
H49 H 0.45910 0.67460 0.82680
H50 H 0.60450 0.65250 0.81660
N7 N 0.4505(5) 0.6617(4) 0.6697(3)
H51 H 0.51690 0.66520 0.63590
H52 H 0.37510 0.64620 0.65130
N8 N 0.9045(6) 0.1038(6) 0.8219(3)
N9 N 0.0112(6) 0.0706(5) 0.3160(3)
N10 N 0.6180(7) 0.1282(5) 0.5804(3)
O1 O -0.0851(4) 0.7208(4) 0.4184(2)
O2 O 0.1405(4) 0.6350(4) 0.4864(2)
O3 O 0.3703(4) 0.5620(4) 0.5570(2)
O4 O -0.3132(4) 0.6476(4) 0.4633(2)
O5 O -0.2863(4) 0.8727(4) 0.4677(2)
O6 O -0.3157(4) 0.7303(4) 0.5854(2)
O7 O -0.0625(4) 0.7737(4) 0.5401(2)
O8 O 0.3536(4) 0.5219(4) 0.4265(2)
O9 O -0.0658(4) 0.6316(4) 0.6635(2)
O10 O 0.1136(4) 0.6127(4) 0.3500(2)
O11 O 0.1663(4) 0.7123(4) 0.6138(2)
O12 O -0.1127(4) 0.5042(4) 0.4052(2)
O13 O 0.1279(4) 0.3881(4) 0.8703(2)
O14 O 0.3615(4) 0.4633(4) 0.9312(2)
O15 O -0.0535(4) 0.2831(4) 0.9593(2)
O16 O 0.1610(4) 0.3597(4) 1.0113(2)
O17 O 0.3849(4) 0.4238(4) 1.0694(2)
O18 O -0.1151(4) 0.5005(3) 0.9054(2)
O19 O -0.2934(4) 0.3657(4) 0.9905(2)
O20 O -0.0433(4) 0.3680(4) 1.1888(2)
O21 O -0.2781(4) 0.2862(4) 1.1281(2)
O22 O -0.2353(4) 0.1400(4) 1.0395(2)
O23 O -0.0204(4) 0.2283(4) 1.0909(2)
O24 O 0.4479(5) 0.2231(4) 0.8610(2)
O25 O 0.2010(4) 0.2809(4) 1.1543(2)
O26 O 0.6990(6) 0.0509(5) 0.8095(3)
O27 O 0.5863(5) 0.2046(4) 0.6792(2)
O28 O -0.1797(6) 0.0574(5) 0.2663(3)
O29 O 0.0994(4) 0.4372(4) 0.4691(2)
O30 O 0.0902(4) 0.5614(3) 0.9579(2)
O31 O 0.6862(8) 0.8770(7) 0.3026(4)
H53 H 0.68820 0.96190 0.25210
H54 H 0.61300 0.80050 0.29960
H55 H 0.62470 0.93610 0.33050
O32 O 0.6413(5) 0.0341(5) 0.1717(3)
H56 H 0.66820 0.06460 0.12460
H57 H 0.71090 0.03450 0.21180
Cl1 Cl 0.5157(3) 0.8924(3) 0.22249(16)
Mo1A Mo -0.01790(5) 0.40117(4) 0.57635(2)
Mo2A Mo -0.03397(5) 0.34770(5) 0.40917(3)
Mo3A Mo -0.03215(5) 0.59732(4) 1.05799(2)
Mo4A Mo 0.19066(5) 0.73586(5) 0.94630(3)
Mo5A Mo -0.05900(5) 0.65437(5) 0.88009(3)
Mo6A Mo 0.22762(5) 0.25241(5) 0.49244(3)
Mo7A Mo -0.27517(5) 0.49479(5) 0.49420(3)
Mo8A Mo -0.28004(5) 0.51852(4) 0.99260(2)
O1A O 0.0851(4) 0.2792(4) 0.5816(2)
O2A O -0.1405(4) 0.3650(4) 0.5136(2)
O3A O -0.3703(4) 0.4380(4) 0.4430(2)
O4A O 0.3132(4) 0.3524(4) 0.5367(2)
O5A O 0.2863(4) 0.1273(4) 0.5323(2)
O6A O 0.3157(4) 0.2697(4) 0.4146(2)
O7A O 0.0625(4) 0.2263(4) 0.4599(2)
O8A O -0.3536(4) 0.4781(4) 0.5735(2)
O9A O 0.0658(4) 0.3684(4) 0.3365(2)
O10A O -0.1136(4) 0.3873(4) 0.6500(2)
O11A O -0.1663(4) 0.2877(4) 0.3862(2)
O12A O 0.1127(4) 0.4958(4) 0.5948(2)
O13A O -0.1279(4) 0.6119(4) 1.1297(2)
O14A O -0.3615(4) 0.5367(4) 1.0688(2)
O15A O 0.0535(4) 0.7169(4) 1.0407(2)
O16A O -0.1610(4) 0.6403(4) 0.9887(2)
O17A O -0.3849(4) 0.5762(4) 0.9306(2)
O18A O 0.1151(4) 0.4995(3) 1.0946(2)
O19A O 0.2934(4) 0.6343(4) 1.0095(2)
O20A O 0.0433(4) 0.6320(4) 0.8112(2)
O21A O 0.2781(4) 0.7138(4) 0.8719(2)
O22A O 0.2353(4) 0.8600(4) 0.9605(2)
O23A O 0.0204(4) 0.7717(4) 0.9091(2)
O25A O -0.2010(4) 0.7191(4) 0.8457(2)
O29A O -0.0994(4) 0.5628(4) 0.5309(2)
O30A O -0.0902(4) 0.4386(3) 1.0421(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 H1 0.990 1_555 1_555
H2 C1 0.990 1_555 1_555
C2 C1 1.493 1_555 1_555
H3 C2 0.990 1_555 1_555
H4 C2 0.990 1_555 1_555
C3 H5 0.991 1_555 1_555
H6 C3 0.990 1_555 1_555
C4 C3 1.506 1_555 1_555
H7 C4 0.991 1_555 1_555
H8 C4 0.989 1_555 1_555
C5 H9 0.991 1_555 1_555
H10 C5 0.989 1_555 1_555
C6 C5 1.507 1_555 1_555
H11 C6 0.990 1_555 1_555
H12 C6 0.990 1_555 1_555
C7 H13 0.981 1_555 1_555
H14 C7 0.981 1_555 1_555
H15 C7 0.980 1_555 1_555
C8 H16 0.980 1_555 1_555
H17 C8 0.980 1_555 1_555
H18 C8 0.980 1_555 1_555
C9 H19 0.950 1_555 1_555
C10 H20 0.949 1_555 1_555
C11 H21 0.980 1_555 1_555
H22 C11 0.980 1_555 1_555
H23 C11 0.980 1_555 1_555
C12 H24 0.980 1_555 1_555
H25 C12 0.980 1_555 1_555
H26 C12 0.980 1_555 1_555
C13 H27 0.980 1_555 1_555
H28 C13 0.980 1_555 1_555
H29 C13 0.980 1_555 1_555
C14 H30 0.951 1_555 1_555
C15 H31 0.980 1_555 1_555
H32 C15 0.980 1_555 1_555
H33 C15 0.981 1_555 1_555
C16 H34 0.980 1_555 1_555
H35 C16 0.980 1_555 1_555
H36 C16 0.979 1_555 1_555
C17 H37 0.981 1_555 1_555
H38 C17 0.980 1_555 1_555
H39 C17 0.980 1_555 1_555
C18 H40 0.950 1_555 1_555
Co1 N1 1.972 1_555 1_555
Mo1 O1 1.748 1_555 1_555
Mo2 O2 2.305 1_555 1_555
Mo3 O13 1.695 1_555 1_555
Mo4 O15 2.257 1_555 1_555
Mo5 O16 2.318 1_555 1_555
Mo6 O1 2.259 1_555 1_555
Mo7 O2 2.019 1_555 1_555
Mo8 O14 1.712 1_555 1_555
N1 C1 1.492 1_555 1_555
H41 N1 0.921 1_555 1_555
H42 N1 0.920 1_555 1_555
N2 C2 1.487 1_555 1_555
H43 N2 0.921 1_555 1_555
H44 N2 0.919 1_555 1_555
N3 C3 1.491 1_555 1_555
H45 N3 0.920 1_555 1_555
H46 N3 0.920 1_555 1_555
N4 C4 1.482 1_555 1_555
H47 N4 0.920 1_555 1_555
H48 N4 0.920 1_555 1_555
N5 C7 1.434 1_555 1_555
N6 C6 1.479 1_555 1_555
H49 N6 0.919 1_555 1_555
H50 N6 0.919 1_555 1_555
N7 C5 1.486 1_555 1_555
H51 N7 0.920 1_555 1_555
H52 N7 0.919 1_555 1_555
N8 C10 1.329 1_555 1_555
N9 C13 1.445 1_555 1_555
N10 C16 1.460 1_555 1_555
O2 Mo1 1.945 1_555 1_555
O3 Mo7 1.712 1_555 1_555
O4 Mo6 1.919 1_555 1_555
O5 Mo6 1.696 1_555 1_555
O6 Mo6 1.728 1_555 1_555
O7 Mo2 1.901 1_555 1_555
O8 Mo7 1.708 1_555 1_555
O9 Mo2 1.708 1_555 1_555
O10 Mo1 1.697 1_555 1_555
O11 Mo2 1.715 1_555 1_555
O12 Mo1 1.935 1_555 1_555
O15 Mo3 1.758 1_555 1_555
O16 Mo3 1.943 1_555 1_555
O17 Mo8 1.709 1_555 1_555
O18 Mo3 1.944 1_555 1_555
O19 Mo4 1.918 1_555 1_555
O20 Mo5 1.705 1_555 1_555
O21 Mo4 1.719 1_555 1_555
O22 Mo4 1.705 1_555 1_555
O23 Mo4 1.918 1_555 1_555
O24 C9 1.279 1_555 1_555
O25 Mo5 1.717 1_555 1_555
O26 C10 1.255 1_555 1_555
O27 C18 1.231 1_555 1_555
O28 C14 1.251 1_555 1_555
O29 Mo1 2.171 1_555 1_555
O30 Mo3 2.169 1_555 1_555
O31 H53 1.332 1_555 1_555
H54 O31 1.265 1_555 1_555
H55 O31 1.108 1_555 1_555
O32 H56 0.982 1_555 1_555
H57 O32 1.100 1_555 1_555
Mo1A O29 2.370 1_555 1_555
Mo2A O12 2.014 1_555 1_555
Mo3A O30 2.354 1_555 1_555
Mo4A O30 2.438 1_555 1_555
Mo5A O18 2.010 1_555 1_555
Mo6A O29 2.515 1_555 1_555
Mo7A O4 1.902 1_555 1_555
Mo8A O18 2.354 1_555 1_555
O1A Mo1A 1.748 1_555 1_555
O2A Mo1A 1.945 1_555 1_555
O3A Mo7A 1.712 1_555 1_555
O4A Mo7 1.902 1_555 1_555
O5A Mo6A 1.696 1_555 1_555
O6A Mo6A 1.728 1_555 1_555
O7A Mo2A 1.901 1_555 1_555
O8A Mo7A 1.708 1_555 1_555
O9A Mo2A 1.708 1_555 1_555
O10A Mo1A 1.697 1_555 1_555
O11A Mo2A 1.715 1_555 1_555
O12A Mo2 2.014 1_555 1_555
O13A Mo3A 1.695 1_555 1_555
O14A Mo8A 1.712 1_555 1_555
O15A Mo3A 1.758 1_555 1_555
O16A Mo3A 1.943 1_555 1_555
O17A Mo8A 1.709 1_555 1_555
O18A Mo5 2.010 1_555 1_555
O19A Mo8 1.908 1_555 1_555
O20A Mo5A 1.705 1_555 1_555
O21A Mo4A 1.719 1_555 1_555
O22A Mo4A 1.705 1_555 1_555
O23A Mo4A 1.918 1_555 1_555
O25A Mo5A 1.717 1_555 1_555
O29A Mo1 2.370 1_555 1_555
O30A Mo3 2.354 1_555 1_555
C8 N5 1.472 1_555 1_555
C9 N5 1.319 1_555 1_555
C11 N8 1.476 1_555 1_555
C12 N8 1.431 1_555 1_555
C14 N9 1.333 1_555 1_555
C15 N9 1.458 1_555 1_555
C17 N10 1.454 1_555 1_555
C18 N10 1.315 1_555 1_555
Co1 N2 1.964 1_555 1_555
Co1 N3 1.956 1_555 1_555
Co1 N4 1.970 1_555 1_555
Co1 N6 1.976 1_555 1_555
Co1 N7 1.971 1_555 1_555
Mo2 O29A 2.317 1_555 1_555
Mo4 O30A 2.438 1_555 1_555
Mo5 O23 1.900 1_555 1_555
Mo5 O30A 2.334 1_555 1_555
Mo6 O7 1.913 1_555 1_555
Mo6 O29A 2.515 1_555 1_555
Mo7 O29 2.253 1_555 1_555
Mo7 O12A 2.337 1_555 1_555
Mo8 O16 2.004 1_555 1_555
Mo8 O30 2.298 1_555 1_555
Mo8 O18A 2.354 1_555 1_555
O12 Mo7A 2.337 1_555 1_555
O19 Mo8A 1.908 1_555 1_555
O29 Mo2A 2.317 1_555 1_555
O30 Mo5A 2.334 1_555 1_555
Mo1A O12A 1.935 1_555 1_555
Mo1A O29A 2.171 1_555 1_555
Mo2A O2A 2.305 1_555 1_555
Mo3A O18A 1.944 1_555 1_555
Mo3A O30A 2.169 1_555 1_555
Mo4A O15A 2.257 1_555 1_555
Mo4A O19A 1.918 1_555 1_555
Mo5A O16A 2.318 1_555 1_555
Mo5A O23A 1.900 1_555 1_555
Mo6A O1A 2.259 1_555 1_555
Mo6A O4A 1.919 1_555 1_555
Mo6A O7A 1.913 1_555 1_555
Mo7A O2A 2.019 1_555 1_555
Mo7A O29A 2.253 1_555 1_555
Mo8A O16A 2.004 1_555 1_555
Mo8A O30A 2.298 1_555 1_555
#END

data_CSD_CIF_VIKDOI
_audit_creation_date 1991-09-04
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD VIKDOI
_chemical_formula_sum 'C5 H8 Fe1 N6 O4'
_chemical_formula_moiety
;
C5 Fe1 N6 O1 2-,2(H3 O1 1+),H2 O1
;
_journal_coden_Cambridge 135
_journal_volume 51
_journal_year 1990
_journal_page_first 381
_journal_name_full 'J.Phys.Chem.Solids '
loop_
_publ_author_name
"E.L.Varetti"
"M.M.Vergara"
"G.Rigotti"
"A.Navaza"
_chemical_name_systematic
;
Oxonium nitroprusside monohydrate
;
_cell_volume    596.698
_exptl_crystal_colour 'deep red'
_exptl_crystal_density_diffrn 1.514
_exptl_special_details
;
Hygroscopic

;
_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'
_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 6.327(4)
_cell_length_b 11.214(3)
_cell_length_c 8.471(4)
_cell_angle_alpha 90
_cell_angle_beta 83.12(6)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Fe 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
Fe1 Fe 0.94670 0.39900 0.34610
O1 O 0.7004(5) 0.1976(3) 0.4129(4)
N1 N 0.8020(5) 0.2813(3) 0.3866(3)
N2 N 0.6609(5) 0.4988(4) 0.1078(4)
C1 C 0.7643(5) 0.4636(4) 0.1987(4)
N3 N 1.2274(6) 0.2957(4) 0.0609(4)
C2 C 1.1265(6) 0.3337(4) 0.1694(4)
N4 N 1.2767(6) 0.3418(4) 0.5708(4)
C3 C 1.1576(6) 0.3637(3) 0.4855(4)
N5 N 0.70626(5) 0.5414(4) 0.62425(4)
C4 C 0.7951(5) 0.4934(4) 0.5185(4)
N6 N 1.2114(5) 0.6275(4) 0.2573(4)
C5 C 1.1142(5) 0.5452(4) 0.2918(4)
O2 O 0.5063(4) 0.7915(3) 0.1948(3)
H1 H 0.62500 0.77700 0.11100
H2 H 0.58400 0.80500 0.27900
H3 H 0.41600 0.75000 0.22100
O3 O 0.5418(4) 0.0852(3) 0.1131(3)
H4 H 0.66800 0.05500 0.11100
H5 H 0.45700 0.08200 0.19300
H6 H 0.50000 0.05500 0.02900
O4 O 0.9243(4) 0.0371(5) 0.1454(4)
H7 H 1.04100 0.05500 0.08200
H8 H 0.83400 0.00000 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
Fe1 N1 1.619 1_555 1_555
O1 N1 1.144 1_555 1_555
N2 C1 1.139 1_555 1_555
C1 Fe1 1.939 1_555 1_555
N3 C2 1.137 1_555 1_555
C2 Fe1 1.914 1_555 1_555
N4 C3 1.132 1_555 1_555
C3 Fe1 1.926 1_555 1_555
N5 C4 1.135 1_555 1_555
C4 Fe1 1.959 1_555 1_555
N6 C5 1.128 1_555 1_555
C5 Fe1 1.976 1_555 1_555
O2 H1 0.983 1_555 1_555
H2 O2 0.926 1_555 1_555
H3 O2 0.750 1_555 1_555
O3 H4 0.866 1_555 1_555
H5 O3 0.813 1_555 1_555
H6 O3 0.859 1_555 1_555
O4 H7 0.883 1_555 1_555
H8 O4 1.268 1_555 1_555
#END

data_CSD_CIF_VIVQUN
_audit_creation_date 2008-04-07
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD VIVQUN
_database_code_depnum_ccdc_archive 'CCDC 659907'
_chemical_formula_sum 'C5 H15 O8 P1'
_chemical_formula_moiety
;
C5 H10 O6 P1 1-,H2 O1,H3 O1 1+
;
_journal_coden_Cambridge 156
_journal_volume 343
_journal_year 2008
_journal_page_first 113
_journal_name_full 'Carbohydr.Res. '
loop_
_publ_author_name
"K.Slepokura"
_chemical_name_systematic
;
Oxonium 5,5-dimethoxy-2-oxo-1,3,2-dioxaphosphinane-2-olate monohydrate
;
_cell_volume   1073.943
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.448
_exptl_special_details
;
hygroscopic

;
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0321
_refine_ls_wR_factor_gt 0.0321
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P c a 21'
_symmetry_Int_Tables_number 29
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,-y,z
4 1/2-x,y,1/2+z
_cell_length_a 8.497(2)
_cell_length_b 7.176(2)
_cell_length_c 17.613(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
O 0.59
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 0.82180(3) 0.74123(3) 0.25000
O1 O 0.73825(9) 0.57739(10) 0.29562(6)
O2 O 0.56428(9) 0.81877(12) 0.45490(6)
O3 O 0.81600(9) 0.68374(13) 0.45014(6)
O4 O 0.88286(9) 0.88062(11) 0.31378(6)
O5 O 0.70114(9) 0.83891(11) 0.20145(6)
O6 O 0.96148(9) 0.65939(10) 0.21057(7)
C1 C 0.61905(12) 0.63628(15) 0.34933(8)
H1 H 0.5827(19) 0.523(2) 0.3717(10)
H2 H 0.539(2) 0.704(3) 0.3251(11)
C2 C 0.69300(12) 0.76645(15) 0.40861(8)
C3 C 0.76697(13) 0.93777(15) 0.36986(8)
H3 H 0.688(2) 1.011(2) 0.3456(11)
H4 H 0.819(2) 1.010(2) 0.4037(11)
C4 C 0.60062(17) 0.9468(2) 0.51531(10)
H5 H 0.702(3) 0.919(3) 0.5373(16)
H6 H 0.519(2) 0.933(3) 0.5502(14)
H7 H 0.601(3) 1.069(4) 0.5019(15)
C5 C 0.77625(16) 0.5159(2) 0.48981(10)
H8 H 0.678(3) 0.540(3) 0.5138(15)
H9 H 0.864(3) 0.489(3) 0.5225(15)
H10 H 0.773(3) 0.409(3) 0.4509(16)
O7 O 0.45995(10) 0.66408(11) 0.14388(6)
O8 O 0.20715(10) 0.82354(11) 0.15113(6)
H11 H 0.459(3) 0.557(3) 0.1689(14)
H12 H 0.542(4) 0.728(4) 0.165(2)
H13 H 0.329(4) 0.736(4) 0.149(3)
H14 H 0.138(3) 0.763(3) 0.175(2)
H15 H 0.206(3) 0.949(3) 0.1688(16)
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 1.591 1_555 1_555
O1 C1 1.449 1_555 1_555
O2 C2 1.415 1_555 1_555
O3 C2 1.407 1_555 1_555
O4 P1 1.591 1_555 1_555
O5 P1 1.508 1_555 1_555
O6 P1 1.495 1_555 1_555
C1 H1 0.955 1_555 1_555
H2 C1 0.939 1_555 1_555
C2 C1 1.535 1_555 1_555
C3 O4 1.454 1_555 1_555
H3 C3 0.953 1_555 1_555
H4 C3 0.905 1_555 1_555
C4 O2 1.439 1_555 1_555
H5 C4 0.965 1_555 1_555
H6 C4 0.932 1_555 1_555
H7 C4 0.908 1_555 1_555
C5 O3 1.433 1_555 1_555
H8 C5 0.952 1_555 1_555
H9 C5 0.962 1_555 1_555
H10 C5 1.029 1_555 1_555
O7 H11 0.886 1_555 1_555
O8 H13 1.212 1_555 1_555
H12 O7 0.914 1_555 1_555
H14 O8 0.843 1_555 1_555
H15 O8 0.953 1_555 1_555
C2 C3 1.540 1_555 1_555
#END

data_CSD_CIF_WETQOC
_audit_creation_date 2007-02-26
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD WETQOC
_database_code_depnum_ccdc_archive 'CCDC 601671'
_chemical_formula_sum 'C5 H16 N2 O10 P2'
_chemical_formula_moiety
;
C5 H9 N2 O7 P2 1-,2(H2 O1),H3 O1 1+
;
_journal_coden_Cambridge 4
_journal_volume 128
_journal_year 2006
_journal_page_first 14485
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"Junhong Mao"
"S.Mukherjee"
"Yong Zhang"
"Rong Cao"
"J.M.Sanders"
"Yongcheng Song"
"Yonghui Zhang"
"G.A.Meints"
"Yi Gui Gao"
"D.Mukkamala"
"M.P.Hudock"
"E.Oldfield"
_chemical_name_systematic
;
Oxonium 2-(pyrazol-2-ium)ethanol-1,1-bis(phosphonate) dihydrate
;
_cell_volume    613.407
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.766
_exptl_special_details
;
in the supporting information, cell parameters are given as a= 6.822(9) b= 
9.561(12) c= 10.523(13) alpha= 114.984(16) beta= 94.397(17), gamma= 
97.901(18) and v= 609.3
;
_exptl_crystal_description 'tabular'
_diffrn_ambient_temperature 193
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0331
_refine_ls_wR_factor_gt 0.0331
_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 6.834(10)
_cell_length_b 9.597(14)
_cell_length_c 10.538(15)
_cell_angle_alpha 114.94(2)
_cell_angle_beta 94.45(2)
_cell_angle_gamma 98.00(2)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
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 0.21261(8) 0.59789(6) 0.84305(6)
P2 P 0.60953(8) 0.80774(6) 0.85004(6)
O1 O 0.2793(2) 0.57969(19) 0.97357(16)
O2 O 0.0564(2) 0.46547(18) 0.73439(16)
O3 O 0.1439(2) 0.75943(19) 0.88689(17)
H1 H 0.032(3) 0.755(4) 0.847(3)
O4 O 0.6333(2) 0.85805(18) 1.00711(16)
O5 O 0.7972(2) 0.78410(18) 0.78293(16)
O6 O 0.5135(2) 0.92183(19) 0.80577(17)
H2 H 0.463(4) 0.984(3) 0.864(3)
O7 O 0.3769(2) 0.59025(18) 0.61378(15)
H3 H 0.27000 0.62250 0.60780
N1 N 0.4490(3) 0.3308(2) 0.67192(19)
N2 N 0.4201(3) 0.2590(2) 0.5291(2)
H4 H 0.462(5) 0.306(4) 0.489(3)
C1 C 0.4345(3) 0.6157(2) 0.7573(2)
C2 C 0.5592(3) 0.4918(3) 0.7513(2)
H5 H 0.67850 0.50540 0.70700
H6 H 0.60630 0.50970 0.84910
C3 C 0.3245(4) 0.1124(3) 0.4849(2)
H7 H 0.28700 0.03710 0.38900
C4 C 0.2891(4) 0.0875(3) 0.6012(3)
H8 H 0.22230 -0.00600 0.60140
C5 C 0.3710(3) 0.2275(3) 0.7179(2)
H9 H 0.37180 0.24690 0.81420
O8 O 0.8517(3) 0.2700(2) 0.80468(17)
H10 H 0.929(4) 0.330(3) 0.781(3)
H11 H 0.915(4) 0.200(3) 0.812(3)
H12 H 0.811(4) 0.324(3) 0.883(2)
O9 O 0.0226(2) 0.0618(2) 0.81829(17)
H13 H 0.123(3) 0.091(3) 0.883(3)
H14 H -0.049(4) -0.024(3) 0.807(3)
O10 O 0.0626(3) 0.6987(2) 0.55526(18)
H15 H -0.034(4) 0.713(4) 0.604(3)
H16 H 0.016(4) 0.652(4) 0.4680(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
P1 O1 1.502 1_555 1_555
P2 O4 1.504 1_555 1_555
O2 P1 1.507 1_555 1_555
O3 P1 1.572 1_555 1_555
H1 O3 0.830 1_555 1_555
O5 P2 1.511 1_555 1_555
O6 P2 1.559 1_555 1_555
H2 O6 0.796 1_555 1_555
O7 H3 0.840 1_555 1_555
N1 N2 1.349 1_555 1_555
N2 H4 0.779 1_555 1_555
C1 P1 1.848 1_555 1_555
C2 N1 1.464 1_555 1_555
H5 C2 0.990 1_555 1_555
H6 C2 0.989 1_555 1_555
C3 N2 1.329 1_555 1_555
H7 C3 0.950 1_555 1_555
C4 C3 1.376 1_555 1_555
H8 C4 0.949 1_555 1_555
C5 N1 1.342 1_555 1_555
H9 C5 0.951 1_555 1_555
O8 H10 0.854 1_555 1_555
H11 O8 0.874 1_555 1_555
H12 O8 0.861 1_555 1_555
O9 H13 0.853 1_555 1_555
H14 O9 0.853 1_555 1_555
O10 H15 0.858 1_555 1_555
H16 O10 0.846 1_555 1_555
P2 C1 1.862 1_555 1_555
O7 C1 1.439 1_555 1_555
C1 C2 1.540 1_555 1_555
C4 C5 1.386 1_555 1_555
#END

data_CSD_CIF_WEWTUN
_audit_creation_date 1994-12-19
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD WEWTUN
_chemical_formula_sum 'C27 H44 N3 Ni1 O11 P3'
_chemical_formula_moiety
;
C27 H33 N3 Ni1 O6 P3 1-,H3 O1 1+,4(H2 O1)
;
_journal_coden_Cambridge 186
_journal_year 1994
_journal_page_first 1619
_journal_name_full 'J.Chem.Soc.,Dalton Trans. '
loop_
_publ_author_name
"E.Cole"
"R.C.B.Copley"
"J.A.K.Howard"
"D.Parker"
"G.Ferguson"
"J.F.Gallagher"
"B.Kaitner"
"A.Harrison"
"L.Royle"
_chemical_name_systematic
;
Hydroxonium 
(1,4,7-triazacyclononane-1,4,7-triyltris(methylene(phenyl)phosphinato)-O,O',O'
',N,N',N'')-nickel(ii) tetrahydrate
;
_cell_volume   1613.864
_exptl_crystal_colour 'sea-blue'
_exptl_crystal_density_diffrn 1.519
_exptl_special_details
;
Isostructural with the Co(ii), Cu(ii) and Zn(ii) analogues

;
_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 hexagonal
_symmetry_space_group_name_H-M 'P -3'
_symmetry_Int_Tables_number 147
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 -x,-y,-z
5 y,-x+y,-z
6 x-y,x,-z
_cell_length_a 14.356(1)
_cell_length_b 14.356(1)
_cell_length_c 9.0421(6)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
Ni 1.50
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 0.66667 0.33333 0.45407(10)
P1 P 0.42904(8) 0.18347(8) 0.37952(13)
O1 O 0.52755(21) 0.28728(20) 0.33128(31)
O2 O 0.33801(21) 0.19105(23) 0.45004(34)
O3 O 0.18934(27) 0.03017(25) 0.63622(42)
O4 O 0.00000 0.00000 0.68765(90)
O5 O 0.66667 0.33333 0.05288(87)
N1 N 0.56741(24) 0.20940(26) 0.60101(38)
C1 C 0.52495(32) 0.25369(33) 0.71423(48)
C2 C 0.64035(32) 0.17433(31) 0.66666(47)
C3 C 0.48190(31) 0.12359(30) 0.51059(47)
C4 C 0.37542(33) 0.09176(33) 0.22572(48)
C5 C 0.26605(36) 0.01861(37) 0.21722(56)
C6 C 0.22355(44) -0.04858(42) 0.09782(71)
C7 C 0.28954(56) -0.04385(44) -0.01419(64)
C8 C 0.39707(53) 0.02701(46) -0.00867(63)
C9 C 0.44022(39) 0.09424(41) 0.11173(59)
H1 H 0.20660 0.00240 0.62530
H2 H 0.24400 0.09010 0.55870
H3 H -0.03630 -0.04130 0.68200
H4 H 0.60640 0.31900 0.16520
H5 H 0.45120 0.20280 0.73100
H6 H 0.56430 0.26510 0.80310
H7 H 0.60630 0.13040 0.75050
H8 H 0.65420 0.13420 0.59530
H9 H 0.51060 0.08640 0.45770
H10 H 0.42550 0.07450 0.57340
H11 H 0.22020 0.01490 0.29530
H12 H 0.14860 -0.09790 0.09280
H13 H 0.25990 -0.09030 -0.09690
H14 H 0.44230 0.03000 -0.08720
H15 H 0.51550 0.14300 0.11560
O1A O 0.71272(21) 0.24027(20) 0.33128(31)
O1B O 0.75973(21) 0.47245(20) 0.33128(31)
N1A N 0.79060(24) 0.35801(26) 0.60101(38)
N1B N 0.64199(24) 0.43259(26) 0.60101(38)
C2B C 0.53398(32) 0.35965(31) 0.66666(47)
C1A C 0.74631(32) 0.27126(33) 0.71423(48)
P1A P 0.81653(8) 0.24557(8) 0.37952(13)
P1B P 0.75443(8) 0.57096(8) 0.37952(13)
C2A C 0.82567(32) 0.46602(31) 0.66666(47)
C3A C 0.87641(31) 0.35831(30) 0.51059(47)
C1B C 0.72874(32) 0.47505(33) 0.71423(48)
C3B C 0.64169(31) 0.5181(3) 0.51059(47)
H7B H 0.52410 0.39370 0.75050
H8B H 0.48000 0.34580 0.59530
H5A H 0.79720 0.24840 0.73100
H6A H 0.73490 0.29920 0.80310
O2A O 0.80895(21) 0.14696(23) 0.45004(34)
C4A C 0.90824(33) 0.28366(33) 0.22572(48)
O2B O 0.85304(21) 0.66199(23) 0.45004(34)
C4B C 0.71634(33) 0.62458(33) 0.22572(48)
H7A H 0.86960 0.47590 0.75050
H8A H 0.86580 0.52000 0.59530
H9A H 0.91360 0.42420 0.45770
H10A H 0.92550 0.35100 0.57340
H5B H 0.75160 0.54880 0.73100
H6B H 0.70080 0.43570 0.80310
H9B H 0.57580 0.48940 0.45770
H10B H 0.64900 0.57450 0.57340
C5A C 0.98139(36) 0.24744(37) 0.21722(56)
C9A C 0.90576(39) 0.34598(41) 0.11173(59)
C5B C 0.75256(36) 0.73395(37) 0.21722(56)
C9B C 0.65402(39) 0.55978(41) 0.11173(59)
C6A C 1.04858(44) 0.27213(42) 0.09782(71)
H11A H 0.98510 0.20530 0.29530
C8A C 0.97299(53) 0.37006(46) -0.00867(63)
H15A H 0.85700 0.37250 0.11560
C6B C 0.72787(44) 0.77645(42) 0.09782(71)
H11B H 0.79470 0.77980 0.29530
C8B C 0.62994(53) 0.60293(46) -0.00867(63)
H15B H 0.62750 0.48450 0.11560
C7A C 1.04385(56) 0.33339(44) -0.01419(64)
H12A H 1.09790 0.24650 0.09280
H14A H 0.97000 0.41230 -0.08720
C7B C 0.66661(56) 0.71046(44) -0.01419(64)
H12B H 0.75350 0.85140 0.09280
H14B H 0.58770 0.55770 -0.08720
H13A H 1.09030 0.35020 -0.09690
H13B H 0.64980 0.74010 -0.09690
H3A H 0.04130 0.00500 0.68200
H3B H -0.00500 0.03630 0.68200
H4A H 0.68100 0.28740 0.16520
H4B H 0.71260 0.39360 0.16520
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 O1 2.083 1_555 1_555
P1 O1 1.518 1_555 1_555
O2 P1 1.506 1_555 1_555
O3 H1 0.573 1_555 1_555
O4 H3 0.563 1_555 1_555
O5 H4 1.282 1_555 1_555
N1 Ni1 2.104 1_555 1_555
C1 N1 1.487 1_555 1_555
C2 N1 1.493 1_555 1_555
C3 P1 1.836 1_555 1_555
C4 P1 1.802 1_555 1_555
C5 C4 1.387 1_555 1_555
C6 C5 1.371 1_555 1_555
C7 C6 1.365 1_555 1_555
C8 C7 1.360 1_555 1_555
C9 C4 1.377 1_555 1_555
H2 O3 1.083 1_555 1_555
H5 C1 0.951 1_555 1_555
H6 C1 0.948 1_555 1_555
H7 C2 0.950 1_555 1_555
H8 C2 0.950 1_555 1_555
H9 C3 0.951 1_555 1_555
H10 C3 0.951 1_555 1_555
H11 C5 0.948 1_555 1_555
H12 C6 0.948 1_555 1_555
H13 C7 0.949 1_555 1_555
H14 C8 0.949 1_555 1_555
H15 C9 0.950 1_555 1_555
O1A Ni1 2.083 1_555 1_555
O1B Ni1 2.083 1_555 1_555
N1A Ni1 2.104 1_555 1_555
N1B Ni1 2.104 1_555 1_555
C2B C1 1.523 1_555 1_555
C1A C2 1.523 1_555 1_555
P1A O1A 1.518 1_555 1_555
P1B O1B 1.518 1_555 1_555
C2A N1A 1.493 1_555 1_555
C3A N1A 1.477 1_555 1_555
C1B N1B 1.487 1_555 1_555
C3B N1B 1.477 1_555 1_555
H7B C2B 0.950 1_555 1_555
H8B C2B 0.950 1_555 1_555
H5A C1A 0.951 1_555 1_555
H6A C1A 0.948 1_555 1_555
O2A P1A 1.506 1_555 1_555
C4A P1A 1.802 1_555 1_555
O2B P1B 1.506 1_555 1_555
C4B P1B 1.802 1_555 1_555
H7A C2A 0.950 1_555 1_555
H8A C2A 0.950 1_555 1_555
H9A C3A 0.951 1_555 1_555
H10A C3A 0.951 1_555 1_555
H5B C1B 0.951 1_555 1_555
H6B C1B 0.948 1_555 1_555
H9B C3B 0.951 1_555 1_555
H10B C3B 0.951 1_555 1_555
C5A C4A 1.387 1_555 1_555
C9A C4A 1.377 1_555 1_555
C5B C4B 1.387 1_555 1_555
C9B C4B 1.377 1_555 1_555
C6A C5A 1.371 1_555 1_555
H11A C5A 0.948 1_555 1_555
C8A C9A 1.379 1_555 1_555
H15A C9A 0.950 1_555 1_555
C6B C5B 1.371 1_555 1_555
H11B C5B 0.948 1_555 1_555
C8B C9B 1.379 1_555 1_555
H15B C9B 0.950 1_555 1_555
C7A C6A 1.365 1_555 1_555
H12A C6A 0.948 1_555 1_555
H14A C8A 0.949 1_555 1_555
C7B C6B 1.365 1_555 1_555
H12B C6B 0.948 1_555 1_555
H14B C8B 0.949 1_555 1_555
H13A C7A 0.949 1_555 1_555
H13B C7B 0.949 1_555 1_555
H3A O4 0.563 1_555 1_555
H3B O4 0.563 1_555 1_555
H4A O5 1.282 1_555 1_555
H4B O5 1.282 1_555 1_555
N1 C3 1.477 1_555 1_555
C8 C9 1.379 1_555 1_555
N1A C1A 1.487 1_555 1_555
N1B C2B 1.493 1_555 1_555
P1A C3A 1.836 1_555 1_555
P1B C3B 1.836 1_555 1_555
C2A C1B 1.523 1_555 1_555
C8A C7A 1.360 1_555 1_555
C8B C7B 1.360 1_555 1_555
#END

data_CSD_CIF_XANZUJ
_audit_creation_date 2012-03-05
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD XANZUJ
_database_code_depnum_ccdc_archive 'CCDC 788125'
_chemical_formula_sum 'C48 H58 Cl3 N1 O3 P2'
_chemical_formula_moiety
;
2(C23 H26 O1 P1 1+),C2 H3 N1,3(Cl1 1-),H3 O1 1+
;
_journal_coden_Cambridge 35
_journal_volume 76
_journal_year 2011
_journal_page_first 6749
_journal_name_full 'J.Org.Chem. '
loop_
_publ_author_name
"R.M.Denton"
"Jie An"
"B.Adeniran"
"A.J.Blake"
"W.Lewis"
"A.M.Poulton"
_chemical_name_systematic
;
bis((2,2-dimethylpropoxy)(triphenyl)phosphonium) oxonium trichloride 
acetonitrile solvate
;
_cell_volume   4729.175
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.215
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 90
#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 orthorhombic
_symmetry_space_group_name_H-M 'P c a 21'
_symmetry_Int_Tables_number 29
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,y,1/2+z
4 1/2+x,-y,z
_cell_length_a 20.8394(11)
_cell_length_b 9.2780(5)
_cell_length_c 24.4594(14)
_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
P1 P 0.39031(3) 0.37615(6) 0.05948(2)
O1 O 0.41582(8) 0.22212(17) 0.07423(7)
C1 C 0.46819(13) 0.1999(3) 0.11318(11)
H1 H 0.47350 0.28700 0.13610
H2 H 0.50880 0.18320 0.09320
C2 C 0.45335(12) 0.0713(3) 0.14909(10)
P2 P 0.19996(3) 0.22594(6) 0.28693(2)
O2 O 0.18129(7) 0.38950(16) 0.28061(6)
C3 C 0.50806(15) 0.0623(3) 0.19131(12)
H3 H 0.54900 0.04830 0.17230
H4 H 0.50030 -0.01910 0.21600
H5 H 0.50970 0.15190 0.21250
C4 C 0.38998(16) 0.0945(5) 0.17890(14)
H6 H 0.35500 0.09990 0.15220
H7 H 0.39190 0.18460 0.19970
H8 H 0.38230 0.01380 0.20390
C5 C 0.45216(17) -0.0632(3) 0.11357(14)
H9 H 0.49380 -0.07470 0.09540
H10 H 0.41840 -0.05390 0.08590
H11 H 0.44360 -0.14770 0.13650
C6 C 0.44944(11) 0.4730(2) 0.02302(10)
C7 C 0.45135(13) 0.6227(3) 0.02467(11)
H12 H 0.42170 0.67480 0.04660
C8 C 0.49694(17) 0.6951(4) -0.00606(14)
H13 H 0.49910 0.79730 -0.00490
C9 C 0.53863(17) 0.6196(6) -0.03802(16)
H14 H 0.56950 0.67080 -0.05900
C10 C 0.53739(14) 0.4704(6) -0.04084(14)
H15 H 0.56680 0.42060 -0.06370
C11 C 0.49261(13) 0.3940(3) -0.00991(11)
H16 H 0.49120 0.29160 -0.01100
C12 C 0.36672(13) 0.4737(2) 0.11873(9)
C13 C 0.30214(14) 0.4750(3) 0.13348(10)
H17 H 0.27160 0.42610 0.11140
C14 C 0.28203(17) 0.5465(3) 0.17987(11)
H18 H 0.23790 0.54720 0.18950
C15 C 0.32590(19) 0.6163(3) 0.21191(11)
H19 H 0.31180 0.66720 0.24340
C16 C 0.39066(18) 0.6137(3) 0.19898(11)
H20 H 0.42070 0.66010 0.22220
C17 C 0.41196(15) 0.5426(3) 0.15163(10)
H21 H 0.45620 0.54150 0.14220
C18 C 0.32192(11) 0.3422(2) 0.01836(9)
C19 C 0.30027(12) 0.4485(3) -0.0174(1)
H22 H 0.32340 0.53620 -0.02110
C20 C 0.24527(13) 0.4260(3) -0.04743(10)
H23 H 0.23070 0.49750 -0.07230
C21 C 0.21135(13) 0.2993(3) -0.04124(10)
H24 H 0.17360 0.28370 -0.06220
C22 C 0.23174(13) 0.1946(3) -0.00484(11)
H25 H 0.20750 0.10860 -0.00050
C23 C 0.28703(12) 0.2147(3) 0.02504(10)
H26 H 0.30130 0.14280 0.04990
C24 C 0.16892(13) 0.4814(3) 0.32916(10)
H27 H 0.20980 0.52370 0.34210
H28 H 0.15110 0.42150 0.35900
C25 C 0.12250(13) 0.6002(3) 0.31557(11)
C26 C 0.05884(14) 0.5398(3) 0.29629(13)
H29 H 0.06510 0.48810 0.26180
H30 H 0.02840 0.61900 0.29070
H31 H 0.04190 0.47340 0.32390
C27 C 0.11334(17) 0.6826(3) 0.36950(13)
H32 H 0.15460 0.72250 0.38140
H33 H 0.09700 0.61670 0.39750
H34 H 0.08260 0.76120 0.36400
C28 C 0.15032(15) 0.7015(3) 0.27237(13)
H35 H 0.15610 0.64890 0.23800
H36 H 0.19190 0.73830 0.28490
H37 H 0.12080 0.78240 0.26660
C29 C 0.28051(11) 0.2079(2) 0.31028(9)
C30 C 0.31995(11) 0.3287(2) 0.30782(9)
H38 H 0.30330 0.41870 0.29600
C31 C 0.38382(12) 0.3162(3) 0.32277(10)
H39 H 0.41110 0.39820 0.32110
C32 C 0.40806(12) 0.1858(3) 0.3400(1)
H40 H 0.45190 0.17830 0.35020
C33 C 0.36842(12) 0.0643(3) 0.34262(10)
H41 H 0.38520 -0.02540 0.35460
C34 C 0.30516(11) 0.0755(2) 0.32776(9)
H42 H 0.27810 -0.00670 0.32930
C35 C 0.19166(11) 0.1540(3) 0.21956(9)
C36 C 0.22356(13) 0.0265(3) 0.2067(1)
H43 H 0.25040 -0.01870 0.23300
C37 C 0.21595(14) -0.0343(3) 0.15502(11)
H44 H 0.23780 -0.12080 0.14570
C38 C 0.17617(14) 0.0326(3) 0.11738(11)
H45 H 0.17030 -0.00960 0.08240
C39 C 0.14513(14) 0.1586(3) 0.12981(10)
H46 H 0.11850 0.20310 0.10320
C40 C 0.15239(13) 0.2225(3) 0.18149(9)
H47 H 0.13110 0.31010 0.19020
C41 C 0.14473(11) 0.1441(2) 0.33288(9)
C42 C 0.08085(12) 0.1433(3) 0.31675(11)
H48 H 0.06950 0.17220 0.28080
C43 C 0.03384(13) 0.1007(3) 0.35294(13)
H49 H -0.00990 0.10180 0.34210
C44 C 0.05022(14) 0.0566(3) 0.40489(12)
H50 H 0.01750 0.02870 0.42980
C45 C 0.11334(13) 0.0525(3) 0.42093(10)
H51 H 0.12440 0.01770 0.45620
C46 C 0.16122(12) 0.0994(2) 0.38533(9)
H52 H 0.20480 0.10080 0.39680
Cl1 Cl 0.20270(3) 0.81675(6) 0.52857(3)
Cl2 Cl 0.41489(3) 0.95223(6) 0.49473(3)
Cl3 Cl 0.32539(4) 0.68670(7) 0.35414(3)
C47 C 0.15246(13) 0.6247(3) 0.06108(13)
H53 H 0.12960 0.70160 0.04170
H54 H 0.16310 0.54740 0.03530
H55 H 0.19200 0.66350 0.07700
C48 C 0.11197(14) 0.5678(3) 0.10426(12)
N1 N 0.08028(14) 0.5252(3) 0.13851(12)
O3 O 0.29450(9) 0.8717(2) 0.44446(8)
H56 H 0.2671(11) 0.858(3) 0.4689(9)
H57 H 0.3332(14) 0.904(3) 0.4582(12)
H58 H 0.2997(13) 0.800(2) 0.4235(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
P1 O1 1.567 1_555 1_555
O1 C1 1.463 1_555 1_555
C1 H1 0.990 1_555 1_555
H2 C1 0.989 1_555 1_555
C2 C1 1.514 1_555 1_555
P2 O2 1.574 1_555 1_555
O2 C24 1.484 1_555 1_555
C3 C2 1.541 1_555 1_555
H3 C3 0.980 1_555 1_555
H4 C3 0.980 1_555 1_555
H5 C3 0.980 1_555 1_555
C4 C2 1.524 1_555 1_555
H6 C4 0.980 1_555 1_555
H7 C4 0.979 1_555 1_555
H8 C4 0.980 1_555 1_555
C5 C2 1.521 1_555 1_555
H9 C5 0.981 1_555 1_555
H10 C5 0.980 1_555 1_555
H11 C5 0.980 1_555 1_555
C6 P1 1.767 1_555 1_555
C7 C6 1.390 1_555 1_555
H12 C7 0.950 1_555 1_555
C8 C7 1.385 1_555 1_555
H13 C8 0.950 1_555 1_555
C9 C8 1.363 1_555 1_555
H14 C9 0.950 1_555 1_555
C10 C9 1.386 1_555 1_555
H15 C10 0.950 1_555 1_555
C11 C6 1.413 1_555 1_555
H16 C11 0.951 1_555 1_555
C12 P1 1.778 1_555 1_555
C13 C12 1.393 1_555 1_555
H17 C13 0.950 1_555 1_555
C14 C13 1.380 1_555 1_555
H18 C14 0.949 1_555 1_555
C15 C14 1.367 1_555 1_555
H19 C15 0.950 1_555 1_555
C16 C15 1.386 1_555 1_555
H20 C16 0.949 1_555 1_555
C17 C12 1.395 1_555 1_555
H21 C17 0.950 1_555 1_555
C18 P1 1.773 1_555 1_555
C19 C18 1.393 1_555 1_555
H22 C19 0.950 1_555 1_555
C20 C19 1.377 1_555 1_555
H23 C20 0.950 1_555 1_555
C21 C20 1.380 1_555 1_555
H24 C21 0.950 1_555 1_555
C22 C21 1.385 1_555 1_555
H25 C22 0.950 1_555 1_555
C23 C18 1.398 1_555 1_555
H26 C23 0.950 1_555 1_555
C24 H27 0.990 1_555 1_555
H28 C24 0.990 1_555 1_555
C25 C24 1.504 1_555 1_555
C26 C25 1.515 1_555 1_555
H29 C26 0.979 1_555 1_555
H30 C26 0.980 1_555 1_555
H31 C26 0.980 1_555 1_555
C27 C25 1.537 1_555 1_555
H32 C27 0.980 1_555 1_555
H33 C27 0.979 1_555 1_555
H34 C27 0.980 1_555 1_555
C28 C25 1.528 1_555 1_555
H35 C28 0.979 1_555 1_555
H36 C28 0.980 1_555 1_555
H37 C28 0.981 1_555 1_555
C29 P2 1.781 1_555 1_555
C30 C29 1.391 1_555 1_555
H38 C30 0.949 1_555 1_555
C31 C30 1.385 1_555 1_555
H39 C31 0.951 1_555 1_555
C32 C31 1.377 1_555 1_555
H40 C32 0.950 1_555 1_555
C33 C32 1.399 1_555 1_555
H41 C33 0.949 1_555 1_555
C34 C29 1.398 1_555 1_555
H42 C34 0.949 1_555 1_555
C35 P2 1.786 1_555 1_555
C36 C35 1.393 1_555 1_555
H43 C36 0.950 1_555 1_555
C37 C36 1.393 1_555 1_555
H44 C37 0.950 1_555 1_555
C38 C37 1.386 1_555 1_555
H45 C38 0.949 1_555 1_555
C39 C38 1.370 1_555 1_555
H46 C39 0.950 1_555 1_555
C40 C35 1.393 1_555 1_555
H47 C40 0.950 1_555 1_555
C41 P2 1.779 1_555 1_555
C42 C41 1.388 1_555 1_555
H48 C42 0.949 1_555 1_555
C43 C42 1.378 1_555 1_555
H49 C43 0.949 1_555 1_555
C44 C43 1.378 1_555 1_555
H50 C44 0.950 1_555 1_555
C45 C44 1.373 1_555 1_555
H51 C45 0.950 1_555 1_555
C46 C41 1.391 1_555 1_555
H52 C46 0.951 1_555 1_555
C47 H53 0.980 1_555 1_555
H54 C47 0.980 1_555 1_555
H55 C47 0.980 1_555 1_555
C48 C47 1.451 1_555 1_555
N1 C48 1.138 1_555 1_555
O3 H56 0.836 1_555 1_555
H57 O3 0.924 1_555 1_555
H58 O3 0.847 1_555 1_555
C10 C11 1.395 1_555 1_555
C16 C17 1.405 1_555 1_555
C22 C23 1.377 1_555 1_555
C33 C34 1.371 1_555 1_555
C39 C40 1.404 1_555 1_555
C45 C46 1.394 1_555 1_555
#END

data_CSD_CIF_XELWUI
_audit_creation_date 2012-12-31
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD XELWUI
_database_code_depnum_ccdc_archive 'CCDC 675389'
_chemical_formula_sum 'C4 H7 Li1 O13 U1'
_chemical_formula_moiety
;
(H3 O1 1+)n,n(C4 H4 Li1 O12 U1 1-)
;
_journal_coden_Cambridge 233
_journal_volume 54
_journal_year 2009
_journal_page_first 1842
_journal_name_full 'Zh.Neorg.Khim.(Russ.)(Russ.J.Inorg.Chem.) '
loop_
_publ_author_name
"M.Yu.Shilova"
"A.V.Vologzhanina"
"L.B.Serezhkina"
"V.N.Serezhkin"
_chemical_name_systematic
;
catena-(Hydronium 
bis(μ₂-oxalato)-bis(μ₂-oxo)-diaqua-lithium-uranium(vi))
;
_cell_volume   1312.488
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 2.571
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0436
_refine_ls_wR_factor_gt 0.0436
_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 7.1682(10)
_cell_length_b 29.639(6)
_cell_length_c 6.6770(12)
_cell_angle_alpha 90
_cell_angle_beta 112.3(7)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.68
O 0.68
U 1.36
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
U1 U 0.30206(5) 0.159463(12) 0.74178(6)
Li1 Li 0.813(2) 0.1595(6) 1.237(3)
C1 C 0.0132(14) 0.1153(3) 0.9662(16)
C2 C 0.1068(16) 0.0746(4) 0.8942(18)
C3 C 0.6057(14) 0.1330(4) 0.5029(15)
C4 C 0.6041(14) 0.1853(4) 0.5014(15)
O1 O 0.5056(10) 0.1596(3) 0.9961(10)
O2 O 0.1007(10) 0.1614(3) 0.4848(10)
O3 O 0.0618(10) 0.1534(2) 0.9109(11)
O4 O 0.2255(11) 0.0841(2) 0.8001(12)
O5 O 0.4938(11) 0.1152(2) 0.5913(12)
O6 O 0.492(1) 0.2036(2) 0.5879(11)
O7 O 0.2333(10) 0.2350(2) 0.8121(11)
H1 H 0.32090 0.24300 0.93360
H2 H 0.14770 0.25530 0.74750
O8 O -0.0969(11) 0.1093(2) 1.0685(12)
O9 O 0.0586(14) 0.0370(3) 0.9302(15)
O10 O 0.7105(11) 0.1131(3) 0.4205(11)
O11 O 0.7047(11) 0.2050(2) 0.4112(11)
O12 O 0.905(1) 0.2165(2) 1.0931(11)
H3 H 0.80520 0.23030 1.00130
H4 H 0.95420 0.21840 0.99590
O13 O 0.566(3) 0.0254(7) 0.744(3)
H5 H 0.54460 0.05250 0.69890
H6 H 0.49200 0.00200 0.70750
H7 H 0.69260 0.02830 0.79170
O14 O 0.798(3) 0.0263(7) 0.315(3)
H8 H 0.82200 0.02190 0.20190
H9 H 0.70670 0.04650 0.27520
H10 H 0.71050 0.00780 0.32470
O15 O 0.210(4) 0.0333(10) 0.396(5)
H11 H 0.33650 0.03560 0.46640
H12 H 0.17900 0.05810 0.32670
H13 H 0.18920 0.00740 0.33750
Li1* Li -0.187(2) 0.1595(6) 0.237(3)
Li1** Li -0.187(2) 0.1595(6) 1.237(3)
Li1*** Li 0.813(2) 0.1595(6) 0.237(3)
O2* O 1.1007(10) 0.1614(3) 1.4848(10)
O8* O 0.9031(11) 0.1093(2) 1.0685(12)
O10* O 0.7105(11) 0.1131(3) 1.4205(11)
O11* O 0.7047(11) 0.2050(2) 1.4112(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
U1 O1 1.770 1_555 1_555
Li1 O1 2.180 1_555 1_555
C1 C2 1.543 1_555 1_555
C2 O4 1.266 1_555 1_555
C3 C4 1.550 1_555 1_555
C4 O6 1.275 1_555 1_555
O2 U1 1.775 1_555 1_555
O3 U1 2.398 1_555 1_555
O4 U1 2.367 1_555 1_555
O5 U1 2.381 1_555 1_555
O6 U1 2.384 1_555 1_555
O7 U1 2.377 1_555 1_555
H1 O7 0.850 1_555 1_555
H2 O7 0.851 1_555 1_555
O8 C1 1.237 1_555 1_555
O9 C2 1.217 1_555 1_555
O10 C3 1.236 1_555 1_555
O11 C4 1.246 1_555 1_555
O12 Li1 2.166 1_555 1_555
H3 O12 0.850 1_555 1_555
H4 O12 0.850 1_555 1_555
O13 H5 0.851 1_555 1_555
H6 O13 0.851 1_555 1_555
H7 O13 0.844 1_555 1_555
O14 H8 0.846 1_555 1_555
H9 O14 0.852 1_555 1_555
H10 O14 0.854 1_555 1_555
O15 H11 0.851 1_555 1_555
H12 O15 0.852 1_555 1_555
H13 O15 0.848 1_555 1_555
Li1* O2 2.099 1_555 1_555
Li1** O8 2.109 1_555 1_555
Li1*** O10 2.148 1_555 1_555
O2* Li1 2.099 1_555 1_555
O8* Li1 2.109 1_555 1_555
O10* Li1 2.148 1_555 1_555
O11* Li1 2.112 1_555 1_555
C1 O3 1.277 1_555 1_555
C3 O5 1.276 1_555 1_555
O11 Li1*** 2.112 1_555 1_555
#END

data_CSD_CIF_XIRSOH01
_audit_creation_date 2008-02-21
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD XIRSOH01
_database_code_depnum_ccdc_archive 'CCDC 283285'
_chemical_formula_sum 'C16 H27 F6 O7 Ta1'
_chemical_formula_moiety
;
C16 H24 O6,H3 O1 1+,F6 Ta1 1-
;
_journal_coden_Cambridge 41
_journal_volume 51
_journal_year 2006
_journal_page_first 856
_journal_name_full 'Kristallografiya(Russ.)(Crystallogr.Rep.) '
loop_
_publ_author_name
"M.S.Fonari"
"N.G.Furmanova"
"Wen-Jwu Wang"
"E.V.Ganin"
"I.A.Verin"
"Yu.A.Simonov"
"V.O.Gel'mbol'dt"
_chemical_name_systematic
;
Benzo-18-crown-6 oxonium clathrate hexafluoro-tantalum(v)
;
_chemical_melting_point 438.15
_cell_volume   4480.733
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.857
_exptl_special_details
;
orthorhombic polymorph
isostructural with Nb analogue

;
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 295
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0251
_refine_ls_wR_factor_gt 0.0251
_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 8.456(2)
_cell_length_b 21.967(5)
_cell_length_c 24.122(5)
_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
F 0.64
O 0.68
Ta 1.43
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ta1 Ta 0.28041(2) 0.299600(9) 0.353418(7)
F1 F 0.2800(3) 0.21498(11) 0.35335(11)
F2 F 0.2828(3) 0.38516(11) 0.35182(10)
F3 F 0.1708(3) 0.30219(12) 0.42087(10)
F4 F 0.3896(5) 0.29847(13) 0.28768(11)
F5 F 0.0832(4) 0.29899(14) 0.31847(13)
F6 F 0.4692(3) 0.30127(14) 0.39396(12)
O1 O 0.3357(4) 0.35347(13) 0.56965(12)
O2 O 0.3183(3) 0.46793(12) 0.52091(10)
O3 O 0.2294(3) 0.56173(11) 0.57608(10)
O4 O 0.2239(4) 0.55132(13) 0.69096(10)
O5 O 0.0929(3) 0.44596(15) 0.72807(11)
O6 O 0.2454(4) 0.34805(13) 0.68070(11)
O7 O 0.2940(4) 0.45416(12) 0.63391(10)
H1 H 0.262(5) 0.4833(11) 0.6515(13)
H2 H 0.257(5) 0.4212(10) 0.6441(14)
H3 H 0.293(5) 0.4590(15) 0.6000(7)
C1 C 0.3951(6) 0.3088(2) 0.60577(19)
H4 H 0.49060 0.32340 0.62370
H5 H 0.42080 0.27210 0.58520
C2 C 0.4482(6) 0.3735(2) 0.53037(18)
H6 H 0.49170 0.33890 0.51060
H7 H 0.53430 0.39440 0.54900
C3 C 0.3705(6) 0.4150(2) 0.49139(16)
H8 H 0.44390 0.42670 0.46240
H9 H 0.28080 0.39480 0.47430
C4 C 0.2354(5) 0.5111(2) 0.49142(16)
C5 C 0.1855(5) 0.5615(2) 0.52128(16)
C6 C 0.1844(5) 0.61314(18) 0.60882(15)
H10 H 0.07050 0.61400 0.61380
H11 H 0.21690 0.65060 0.59090
C7 C 0.2649(6) 0.60635(19) 0.66320(15)
H12 H 0.37850 0.60730 0.65750
H13 H 0.23730 0.64060 0.68660
C8 C 0.0836(6) 0.5523(2) 0.72389(18)
H14 H -0.00930 0.54970 0.70050
H15 H 0.07800 0.58980 0.74510
C9 C 0.0919(6) 0.4995(2) 0.76116(17)
H16 H 0.18730 0.50150 0.78340
H17 H 0.00140 0.49920 0.78590
C10 C 0.1238(6) 0.3927(2) 0.75880(18)
H18 H 0.04410 0.38760 0.78740
H19 H 0.22630 0.39580 0.77660
C11 C 0.1218(6) 0.3398(2) 0.72103(19)
H20 H 0.13940 0.30250 0.74180
H21 H 0.02000 0.33690 0.70270
C12 C 0.2711(6) 0.2951(2) 0.64845(19)
H22 H 0.17360 0.28300 0.63040
H23 H 0.30580 0.26200 0.67200
C13 C 0.2005(6) 0.5072(2) 0.43512(17)
H24 H 0.23380 0.47370 0.41460
C14 C 0.1162(6) 0.5534(3) 0.4098(2)
H25 H 0.09250 0.55070 0.37230
C15 C 0.0675(6) 0.6027(3) 0.4394(2)
H26 H 0.01260 0.63380 0.42170
C16 C 0.0991(5) 0.6071(2) 0.49565(19)
H27 H 0.06260 0.64020 0.51600
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
Ta1 F1 1.859 1_555 1_555
F2 Ta1 1.880 1_555 1_555
F3 Ta1 1.873 1_555 1_555
F4 Ta1 1.835 1_555 1_555
F5 Ta1 1.869 1_555 1_555
F6 Ta1 1.873 1_555 1_555
O1 C1 1.405 1_555 1_555
O2 C3 1.433 1_555 1_555
O3 C5 1.373 1_555 1_555
O4 C7 1.425 1_555 1_555
O5 C9 1.421 1_555 1_555
O6 C11 1.439 1_555 1_555
O7 H1 0.814 1_555 1_555
H2 O7 0.826 1_555 1_555
H3 O7 0.825 1_555 1_555
C1 H4 0.971 1_555 1_555
H5 C1 0.971 1_555 1_555
C2 O1 1.413 1_555 1_555
H6 C2 0.970 1_555 1_555
H7 C2 0.971 1_555 1_555
C3 C2 1.465 1_555 1_555
H8 C3 0.970 1_555 1_555
H9 C3 0.971 1_555 1_555
C4 O2 1.377 1_555 1_555
C5 C4 1.387 1_555 1_555
C6 O3 1.430 1_555 1_555
H10 C6 0.971 1_555 1_555
H11 C6 0.969 1_555 1_555
C7 C6 1.485 1_555 1_555
H12 C7 0.971 1_555 1_555
H13 C7 0.969 1_555 1_555
C8 O4 1.428 1_555 1_555
H14 C8 0.969 1_555 1_555
H15 C8 0.971 1_555 1_555
C9 C8 1.469 1_555 1_555
H16 C9 0.970 1_555 1_555
H17 C9 0.970 1_555 1_555
C10 O5 1.409 1_555 1_555
H18 C10 0.971 1_555 1_555
H19 C10 0.970 1_555 1_555
C11 C10 1.477 1_555 1_555
H20 C11 0.972 1_555 1_555
H21 C11 0.970 1_555 1_555
C12 O6 1.416 1_555 1_555
H22 C12 0.970 1_555 1_555
H23 C12 0.968 1_555 1_555
C13 C4 1.392 1_555 1_555
H24 C13 0.931 1_555 1_555
C14 C13 1.382 1_555 1_555
H25 C14 0.928 1_555 1_555
C15 C14 1.361 1_555 1_555
H26 C15 0.930 1_555 1_555
C16 C5 1.385 1_555 1_555
H27 C16 0.930 1_555 1_555
C1 C12 1.500 1_555 1_555
C15 C16 1.386 1_555 1_555
#END

data_CSD_CIF_XIRSUN
_audit_creation_date 2008-02-21
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD XIRSUN
_database_code_depnum_ccdc_archive 'CCDC 283286'
_chemical_formula_sum 'C16 H27 F6 Nb1 O7'
_chemical_formula_moiety
;
C16 H24 O6,H3 O1 1+,F6 Nb1 1-
;
_journal_coden_Cambridge 41
_journal_volume 51
_journal_year 2006
_journal_page_first 856
_journal_name_full 'Kristallografiya(Russ.)(Crystallogr.Rep.) '
loop_
_publ_author_name
"M.S.Fonari"
"N.G.Furmanova"
"Wen-Jwu Wang"
"E.V.Ganin"
"I.A.Verin"
"Yu.A.Simonov"
"V.O.Gel'mbol'dt"
_chemical_name_systematic
;
Benzo-18-crown-6 oxonium clathrate hexafluoro-niobium(v)
;
_cell_volume   4475.706
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.598
_exptl_special_details
;
isostructural with Ta analogue

;
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 298
#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 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 8.454(1)
_cell_length_b 21.943(3)
_cell_length_c 24.127(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
F 0.64
Nb 1.48
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Nb1 Nb 0.28044(6) 0.299913(18) 0.353143(18)
F1 F 0.2789(4) 0.21498(13) 0.35311(15)
F2 F 0.2829(5) 0.38567(13) 0.35105(13)
F3 F 0.1690(4) 0.30292(15) 0.42024(14)
F4 F 0.3894(6) 0.29843(17) 0.28722(16)
F5 F 0.0847(5) 0.29886(18) 0.31813(18)
F6 F 0.4686(4) 0.30158(17) 0.39359(17)
O1 O 0.3356(4) 0.35261(13) 0.56949(14)
O2 O 0.3178(4) 0.46785(13) 0.52071(11)
O3 O 0.2303(4) 0.56197(12) 0.57605(12)
O4 O 0.2254(4) 0.55096(13) 0.69085(12)
O5 O 0.0927(4) 0.44551(14) 0.72847(13)
O6 O 0.2456(4) 0.34728(14) 0.68058(14)
O7 O 0.2947(5) 0.45400(12) 0.63407(13)
H1 H 0.244(5) 0.4817(14) 0.6497(16)
H2 H 0.255(6) 0.4217(12) 0.6451(16)
H3 H 0.285(7) 0.4572(17) 0.6009(8)
C1 C 0.3948(7) 0.3078(2) 0.6061(2)
H4 H 0.48970 0.32260 0.62420
H5 H 0.42150 0.27120 0.58560
C2 C 0.4486(6) 0.3731(2) 0.5300(2)
H6 H 0.49280 0.33860 0.51020
H7 H 0.53410 0.39430 0.54860
C3 C 0.3685(6) 0.4149(2) 0.49041(19)
H8 H 0.44100 0.42660 0.46110
H9 H 0.27810 0.39470 0.47380
C4 C 0.2350(6) 0.51072(19) 0.49106(18)
C5 C 0.1850(5) 0.56156(19) 0.52115(18)
C6 C 0.1849(7) 0.61324(19) 0.60948(19)
H10 H 0.07120 0.61380 0.61470
H11 H 0.21650 0.65100 0.59170
C7 C 0.2659(7) 0.6065(2) 0.66337(19)
H12 H 0.37930 0.60760 0.65750
H13 H 0.23790 0.64060 0.68700
C8 C 0.0848(6) 0.5522(2) 0.7236(2)
H14 H -0.00800 0.54970 0.70010
H15 H 0.07940 0.58970 0.74490
C9 C 0.0929(7) 0.4990(2) 0.7610(2)
H16 H 0.18850 0.50090 0.78310
H17 H 0.00260 0.49900 0.78580
C10 C 0.1250(7) 0.3919(2) 0.7594(2)
H18 H 0.04590 0.38660 0.78810
H19 H 0.22800 0.39500 0.77690
C11 C 0.1219(7) 0.3393(2) 0.7207(2)
H20 H 0.13810 0.30170 0.74100
H21 H 0.02020 0.33720 0.70230
C12 C 0.2712(7) 0.2940(2) 0.6481(2)
H22 H 0.17380 0.28200 0.62990
H23 H 0.30560 0.26070 0.67170
C13 C 0.2007(6) 0.5067(2) 0.43520(19)
H24 H 0.23300 0.47290 0.41490
C14 C 0.1173(7) 0.5535(3) 0.4096(2)
H25 H 0.09600 0.55130 0.37190
C15 C 0.0669(7) 0.6024(3) 0.4392(2)
H26 H 0.00960 0.63300 0.42170
C16 C 0.1000(6) 0.6072(2) 0.4955(2)
H27 H 0.06520 0.64080 0.51560
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
Nb1 F1 1.864 1_555 1_555
F2 Nb1 1.883 1_555 1_555
F3 Nb1 1.874 1_555 1_555
F4 Nb1 1.838 1_555 1_555
F5 Nb1 1.858 1_555 1_555
F6 Nb1 1.867 1_555 1_555
O1 C1 1.413 1_555 1_555
O2 C3 1.438 1_555 1_555
O3 C5 1.379 1_555 1_555
O4 C7 1.429 1_555 1_555
O5 C9 1.412 1_555 1_555
O6 C11 1.436 1_555 1_555
O7 H1 0.834 1_555 1_555
H2 O7 0.828 1_555 1_555
H3 O7 0.808 1_555 1_555
C1 H4 0.969 1_555 1_555
H5 C1 0.970 1_555 1_555
C2 O1 1.422 1_555 1_555
H6 C2 0.970 1_555 1_555
H7 C2 0.970 1_555 1_555
C3 C2 1.487 1_555 1_555
H8 C3 0.970 1_555 1_555
H9 C3 0.970 1_555 1_555
C4 O2 1.374 1_555 1_555
C5 C4 1.397 1_555 1_555
C6 O3 1.436 1_555 1_555
H10 C6 0.970 1_555 1_555
H11 C6 0.971 1_555 1_555
C7 C6 1.477 1_555 1_555
H12 C7 0.969 1_555 1_555
H13 C7 0.970 1_555 1_555
C8 O4 1.428 1_555 1_555
H14 C8 0.970 1_555 1_555
H15 C8 0.971 1_555 1_555
C9 C8 1.477 1_555 1_555
H16 C9 0.969 1_555 1_555
H17 C9 0.970 1_555 1_555
C10 O5 1.420 1_555 1_555
H18 C10 0.970 1_555 1_555
H19 C10 0.970 1_555 1_555
C11 C10 1.485 1_555 1_555
H20 C11 0.969 1_555 1_555
H21 C11 0.969 1_555 1_555
C12 O6 1.424 1_555 1_555
H22 C12 0.970 1_555 1_555
H23 C12 0.971 1_555 1_555
C13 C4 1.381 1_555 1_555
H24 C13 0.930 1_555 1_555
C14 C13 1.390 1_555 1_555
H25 C14 0.928 1_555 1_555
C15 C14 1.358 1_555 1_555
H26 C15 0.929 1_555 1_555
C16 C5 1.379 1_555 1_555
H27 C16 0.930 1_555 1_555
C1 C12 1.487 1_555 1_555
C15 C16 1.391 1_555 1_555
#END

data_CSD_CIF_XUGWAY
_audit_creation_date 2010-03-26
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD XUGWAY
_database_code_depnum_ccdc_archive 'CCDC 693474'
_chemical_formula_sum 'C12 H74 Cl2 N8 Na2 O61 W12'
_chemical_formula_moiety
;
(H14 Na2 O48 W12 8-)n,2n(C6 H16 N4 4+),2n(H3 O1 1+),2n(Cl1 1-),11n(H2 O1)
;
_journal_coden_Cambridge 603
_journal_volume 28
_journal_year 2009
_journal_page_first 541
_journal_name_full 'Jiegou Huaxue(Chin.J.Struct.Chem.) '
loop_
_publ_author_name
"Ling Bai"
"Bi-Zhou Lin"
"Qin-Qin Wang"
_chemical_name_systematic
;
catena-[bis(Hexamethylenetetraammonium) bis(oxonium) 
bis(μ₃-hydroxo)-tetrakis(μ₃-oxo)-tetracosakis(μ₂-oxo)-hexaaqua-dodeca
oxo-hexaaqua-di-sodium-dodeca-tungsten(vi) dichloride undecahydrate]
;
_cell_volume   1599.199
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 3.769
_exptl_crystal_description 'sheet'
_diffrn_ambient_temperature 296
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0287
_refine_ls_wR_factor_gt 0.0287
_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 10.5518(2)
_cell_length_b 12.1837(2)
_cell_length_c 14.3088(2)
_cell_angle_alpha 112.947(1)
_cell_angle_beta 93.131(1)
_cell_angle_gamma 106.153(1)
_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
Na 1.66
O 0.68
W 1.45
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
W1 W 0.381003(15) 0.187253(13) 0.288659(11)
W2 W 0.245936(15) 0.200798(13) 0.523173(11)
W3 W 0.480822(15) 0.322478(13) 0.732918(11)
W4 W 0.619479(14) 0.316050(13) 0.498057(11)
W5 W 0.269873(15) 0.421559(13) 0.236182(11)
W6 W 0.631869(14) 0.446092(13) 0.328164(11)
O1 O 0.3074(3) 0.0366(2) 0.1914(2)
O2 O 0.5160(3) 0.2610(2) 0.23161(19)
O3 O 0.5066(3) 0.1598(2) 0.36746(19)
O4 O 0.2661(3) 0.1809(2) 0.3886(2)
O5 O 0.2750(3) 0.2806(2) 0.2572(2)
O6 O 0.4864(3) 0.3799(2) 0.41755(18)
H1 H 0.43140 0.41210 0.44450
O7 O 0.2389(3) 0.0513(3) 0.5095(2)
O8 O 0.0799(3) 0.1962(3) 0.5156(2)
O9 O 0.2970(3) 0.2781(2) 0.67457(19)
O10 O 0.3013(3) 0.4059(2) 0.5615(2)
O11 O 0.4722(3) 0.2712(2) 0.56213(19)
O12 O 0.4916(3) 0.1751(2) 0.7134(2)
O13 O 0.4612(3) 0.3874(3) 0.8621(2)
O14 O 0.3316(3) 0.5976(2) 0.2534(2)
O15 O 0.4934(3) 0.4873(2) 0.27349(19)
O16 O 0.7244(3) 0.2409(2) 0.5251(2)
O17 O 0.6875(3) 0.4763(2) 0.59501(19)
O18 O 0.7108(3) 0.3607(2) 0.39466(19)
O19 O 0.1021(3) 0.4082(3) 0.2424(2)
O20 O 0.2657(3) 0.3583(3) 0.1023(2)
O21 O 0.7424(3) 0.4545(2) 0.2440(2)
Cl1 Cl 0.03230(19) 0.70636(18) 0.15734(14)
Na1 Na 0.11662(16) -0.16676(14) 0.41125(13)
N1 N 0.7258(4) 0.1325(3) 0.2358(3)
H2 H 0.68810 0.18730 0.27790
N2 N 0.6803(4) -0.0705(3) 0.0944(3)
H3 H 0.61580 -0.14230 0.04890
N3 N 0.8694(4) 0.1078(3) 0.1102(3)
H4 H 0.91940 0.14320 0.07320
N4 N 0.8729(4) 0.0143(3) 0.2300(3)
H5 H 0.92670 -0.00670 0.26740
C1 C 0.6179(5) 0.0163(4) 0.1621(4)
H6 H 0.56300 -0.02330 0.19980
H7 H 0.56070 0.03770 0.12130
C2 C 0.7620(5) -0.0092(5) 0.0388(3)
H8 H 0.70530 0.01110 -0.00320
H9 H 0.80240 -0.06680 -0.00690
C3 C 0.8100(5) 0.1933(4) 0.1746(4)
H10 H 0.75350 0.21430 0.13290
H11 H 0.87930 0.27040 0.22150
C4 C 0.8118(5) 0.0992(5) 0.2993(4)
H12 H 0.88080 0.17470 0.34880
H13 H 0.75800 0.05860 0.33680
C5 C 0.7661(5) -0.1004(4) 0.1575(4)
H14 H 0.80590 -0.15960 0.11330
H15 H 0.71250 -0.13990 0.19590
C6 C 0.9536(5) 0.0741(4) 0.1708(4)
H16 H 1.02530 0.14910 0.21790
H17 H 0.99400 0.01620 0.12530
O22 O 0.0138(3) -0.3826(3) 0.2881(3)
H18 H 0.04460 -0.43720 0.28490
H19 H -0.06280 -0.41010 0.29430
O23 O 0.2477(3) -0.1509(3) 0.2817(2)
H20 H 0.26200 -0.08490 0.27780
H21 H 0.30840 -0.17640 0.26560
O24 O -0.0344(3) -0.1469(3) 0.2941(2)
H22 H -0.03610 -0.17840 0.22930
H23 H -0.09470 -0.17880 0.32180
O25 O 0.1806(4) 0.5988(3) 0.0840(3)
H24 H 0.22260 0.58430 0.12330
H25 H 0.13800 0.53770 0.03010
O26 O 0.7955(4) 0.5759(4) 0.1051(3)
H26 H 0.79950 0.54410 0.14380
H27 H 0.75090 0.61680 0.09830
O27 O 0.9942(4) 0.7650(3) 0.0223(3)
H28 H 1.06890 0.76080 0.02450
H29 H 0.92740 0.74490 -0.01910
O28 O 0.5075(4) 0.3339(3) 0.0385(3)
H30 H 0.52740 0.39710 0.02370
H31 H 0.56970 0.30120 0.02910
H32 H 0.49700 0.35720 0.10100
O29 O 0.3212(4) 0.8063(3) 0.0455(3)
H33 H 0.26290 0.74400 0.03900
H34 H 0.32290 0.87040 0.09100
O30 O 0.0520(4) 0.4018(4) 0.4489(4)
H35 H 0.11610 0.41770 0.49050
H36 H 0.06630 0.41720 0.39920
O31 O 0.50000 0.00000 0.50000
H37 H 0.57350 0.02470 0.48430
H38? H 0.48700 0.06800 0.52310
W1A W 0.618997(15) 0.812747(13) 0.711341(11)
W2A W 0.754064(15) 0.799202(13) 0.476827(11)
W2A* W -0.245936(15) -0.200798(13) 0.476827(11)
W3A W 0.519178(15) 0.677522(13) 0.267082(11)
W4A W 0.380521(14) 0.683950(13) 0.501943(11)
W4A* W 0.380521(14) -0.316050(13) 0.501943(11)
W5A W 0.730127(15) 0.578441(13) 0.763818(11)
W6A W 0.368131(14) 0.553908(13) 0.671836(11)
O1A O 0.6926(3) 0.9634(2) 0.8086(2)
O2A O 0.4840(3) 0.7390(2) 0.76839(19)
O3A O 0.4934(3) 0.8402(2) 0.63254(19)
O4A O 0.7339(3) 0.8191(2) 0.6114(2)
O5A O 0.7250(3) 0.7194(2) 0.7428(2)
O6A O 0.5136(3) 0.6201(2) 0.58245(18)
H1A H 0.56860 0.58790 0.55550
O7A O 0.7611(3) 0.9487(3) 0.4905(2)
O7A* O -0.2389(3) -0.0513(3) 0.4905(2)
O8A O -0.0799(3) -0.1962(3) 0.4844(2)
O8A* O 0.9201(3) 0.8038(3) 0.4844(2)
O9A O 0.7030(3) 0.7219(2) 0.32543(19)
O10A O 0.6987(3) 0.5941(2) 0.4385(2)
O11A O 0.5278(3) 0.7288(2) 0.43787(19)
O12A O 0.5084(3) 0.8249(2) 0.2866(2)
O13A O 0.5388(3) 0.6126(3) 0.1379(2)
O14A O 0.6684(3) 0.4024(2) 0.7466(2)
O15A O 0.5066(3) 0.5127(2) 0.72651(19)
O16A O 0.2756(3) -0.2409(2) 0.4749(2)
O16A* O 0.2756(3) 0.7591(2) 0.4749(2)
O16* O -0.2756(3) 0.2409(2) 0.5251(2)
O17A O 0.3125(3) 0.5237(2) 0.40499(19)
O18A O 0.2892(3) 0.6393(2) 0.60534(19)
O19A O 0.8979(3) 0.5918(3) 0.7576(2)
O20A O 0.7343(3) 0.6417(3) 0.8977(2)
O21A O 0.2576(3) 0.5455(2) 0.7560(2)
Na1A Na -0.11662(16) 0.16676(14) 0.58875(13)
Na1A* Na 0.88338(16) 0.16676(14) 0.58875(13)
Na1A** Na 0.88338(16) 1.16676(14) 0.58875(13)
O22A O -0.0138(3) 0.3826(3) 0.7119(3)
H18A H -0.04460 0.43720 0.71510
H19A H 0.06280 0.41010 0.70570
O23A O -0.2477(3) 0.1509(3) 0.7183(2)
H20A H -0.26200 0.08490 0.72220
H21A H -0.30840 0.17640 0.73440
O24A O 0.0344(3) 0.1469(3) 0.7059(2)
H22A H 0.03610 0.17840 0.77070
H23A H 0.09470 0.17880 0.67820
H37A H 0.42650 -0.02470 0.51570
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 O1 1.734 1_555 1_555
W2 O4 1.877 1_555 1_555
W3 O9 1.908 1_555 1_555
W4 O3 2.063 1_555 1_555
W5 O5 1.870 1_555 1_555
W6 O2 2.084 1_555 1_555
O2 W1 1.868 1_555 1_555
O3 W1 1.875 1_555 1_555
O4 W1 1.935 1_555 1_555
O5 W1 1.949 1_555 1_555
O6 W1 2.257 1_555 1_555
H1 O6 0.820 1_555 1_555
O7 W2 1.734 1_555 1_555
O8 W2 1.733 1_555 1_555
O9 W2 1.967 1_555 1_555
O10 W2 2.230 1_555 1_555
O11 W2 2.256 1_555 1_555
O12 W3 1.744 1_555 1_555
O13 W3 1.754 1_555 1_555
O14 W5 1.969 1_555 1_555
O15 W5 2.229 1_555 1_555
O16 W4 1.734 1_555 1_555
O17 W4 1.803 1_555 1_555
O18 W4 1.976 1_555 1_555
O19 W5 1.743 1_555 1_555
O20 W5 1.757 1_555 1_555
O21 W6 1.733 1_555 1_555
Na1 O7 2.384 1_555 1_555
N1 H2 0.910 1_555 1_555
N2 H3 0.910 1_555 1_555
N3 H4 0.909 1_555 1_555
N4 H5 0.910 1_555 1_555
C1 N1 1.490 1_555 1_555
H6 C1 0.970 1_555 1_555
H7 C1 0.970 1_555 1_555
C2 N2 1.454 1_555 1_555
H8 C2 0.969 1_555 1_555
H9 C2 0.970 1_555 1_555
C3 N1 1.526 1_555 1_555
H10 C3 0.971 1_555 1_555
H11 C3 0.970 1_555 1_555
C4 N1 1.489 1_555 1_555
H12 C4 0.970 1_555 1_555
H13 C4 0.969 1_555 1_555
C5 N2 1.455 1_555 1_555
H14 C5 0.969 1_555 1_555
H15 C5 0.971 1_555 1_555
C6 N3 1.451 1_555 1_555
H16 C6 0.970 1_555 1_555
H17 C6 0.971 1_555 1_555
O22 Na1 2.406 1_555 1_555
H18 O22 0.805 1_555 1_555
H19 O22 0.809 1_555 1_555
O23 Na1 2.408 1_555 1_555
H20 O23 0.801 1_555 1_555
H21 O23 0.794 1_555 1_555
O24 Na1 2.376 1_555 1_555
H22 O24 0.851 1_555 1_555
H23 O24 0.850 1_555 1_555
O25 H24 0.799 1_555 1_555
H25 O25 0.824 1_555 1_555
O26 H26 0.795 1_555 1_555
H27 O26 0.802 1_555 1_555
O27 H28 0.804 1_555 1_555
H29 O27 0.808 1_555 1_555
O28 H30 0.851 1_555 1_555
H31 O28 0.849 1_555 1_555
H32 O28 0.850 1_555 1_555
O29 H33 0.801 1_555 1_555
H34 O29 0.793 1_555 1_555
O30 H35 0.802 1_555 1_555
H36 O30 0.815 1_555 1_555
O31 H37 0.827 1_555 1_555
W1A O1A 1.734 1_555 1_555
W2A O4A 1.877 1_555 1_555
W2A* O7A* 1.734 1_555 1_555
W3A O14 1.908 1_555 1_555
W4A O3A 2.063 1_555 1_555
W4A* O16A 1.734 1_555 1_555
W5A O17 2.193 1_555 1_555
W6A O10 1.787 1_555 1_555
O2A W1A 1.868 1_555 1_555
O3A W1A 1.875 1_555 1_555
O4A W1A 1.935 1_555 1_555
O5A W1A 1.949 1_555 1_555
O6A W1A 2.257 1_555 1_555
H1A O6A 0.820 1_555 1_555
O7A W2A 1.734 1_555 1_555
O7A* Na1A 2.384 1_555 1_555
O8A Na1 2.375 1_555 1_555
O8A* W2A 1.733 1_555 1_555
O9A W2A 1.967 1_555 1_555
O10A W6 1.787 1_555 1_555
O11A W2A 2.256 1_555 1_555
O12A W3A 1.744 1_555 1_555
O13A W3A 1.754 1_555 1_555
O14A W3 1.908 1_555 1_555
O15A W3 2.296 1_555 1_555
O16A Na1 2.404 1_555 1_555
O16A* W4A 1.734 1_555 1_555
O16* Na1A 2.404 1_555 1_555
O17A W5 2.193 1_555 1_555
O18A W4A 1.976 1_555 1_555
O19A W5A 1.743 1_555 1_555
O20A W5A 1.757 1_555 1_555
O21A W6A 1.733 1_555 1_555
Na1A O8 2.375 1_555 1_555
Na1A* O16 2.404 1_555 1_555
Na1A** O7A 2.384 1_555 1_555
O22A Na1A 2.406 1_555 1_555
H18A O22A 0.805 1_555 1_555
H19A O22A 0.809 1_555 1_555
O23A Na1A 2.408 1_555 1_555
H20A O23A 0.801 1_555 1_555
H21A O23A 0.794 1_555 1_555
O24A Na1A 2.376 1_555 1_555
H22A O24A 0.851 1_555 1_555
H23A O24A 0.850 1_555 1_555
H37A O31 0.827 1_555 1_555
W3 O11 2.264 1_555 1_555
W4 O6 2.244 1_555 1_555
W4 O11 1.905 1_555 1_555
W6 O6 2.230 1_555 1_555
W6 O15 1.894 1_555 1_555
W6 O18 1.962 1_555 1_555
O15 W3A 2.296 1_555 1_555
N2 C1 1.466 1_555 1_555
N3 C2 1.483 1_555 1_555
N3 C3 1.416 1_555 1_555
N4 C4 1.453 1_555 1_555
N4 C5 1.471 1_555 1_555
N4 C6 1.479 1_555 1_555
W2A O10A 2.230 1_555 1_555
W2A* O8A 1.733 1_555 1_555
W3A O9A 1.908 1_555 1_555
W3A O11A 2.264 1_555 1_555
W4A O6A 2.244 1_555 1_555
W4A O11A 1.905 1_555 1_555
W4A O17A 1.803 1_555 1_555
W5A O5A 1.870 1_555 1_555
W5A O14A 1.969 1_555 1_555
W5A O15A 2.229 1_555 1_555
W6A O2A 2.084 1_555 1_555
W6A O6A 2.230 1_555 1_555
W6A O15A 1.894 1_555 1_555
W6A O18A 1.962 1_555 1_555
#END

data_CSD_CIF_XUMQIF
_audit_creation_date 2003-02-25
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD XUMQIF
_database_code_depnum_ccdc_archive 'CCDC 201131'
_database_code_depnum_ccdc_journal 1267/872
_chemical_formula_sum 'C25 H29 Cl4 O3 P1'
_chemical_formula_moiety
;
C24 H20 P1 1+,H7 O3 1+,2(Cl1 1-),C1 H2 Cl2
;
_journal_coden_Cambridge 1267
_journal_volume 217
_journal_year 2002
_journal_page_first 339
_journal_name_full 'Z.Kristallogr.-New Cryst.Struct. '
loop_
_publ_author_name
"W.Czado"
"U.Muller"
_chemical_name_systematic
;
Tetraphenylphosphonium diaqua-oxonium dichloride dichloromethane solvate
;
_cell_volume   2718.809
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.344
_exptl_crystal_description 'needle'
_diffrn_ambient_temperature 193
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0428
_refine_ls_wR_factor_gt 0.0428
_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 7.737(2)
_cell_length_b 22.899(5)
_cell_length_c 15.348(4)
_cell_angle_alpha 90
_cell_angle_beta 90.97(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
O 0.88
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 0.79201(13) -0.00069(5) 0.79169(8)
Cl2 Cl 0.21900(15) 0.09901(6) 0.48645(9)
O1 O 0.5368(5) -0.0531(2) 0.6555(4)
O2 O 0.0256(5) -0.0522(2) 0.6583(3)
O3 O 0.2746(5) 0.0077(2) 0.6234(3)
H1 H 0.587(8) -0.043(3) 0.688(5)
H2 H 0.584(8) -0.058(3) 0.616(5)
H3 H -0.051(6) -0.038(2) 0.707(4)
H4 H -0.034(6) -0.056(2) 0.617(4)
H5 H 0.265(7) 0.036(3) 0.571(5)
H6 H 0.365(11) -0.021(4) 0.632(6)
H7 H 0.182(11) -0.017(3) 0.624(6)
P1 P 0.03235(12) 0.33011(4) 0.50856(7)
C1 C -0.0901(5) 0.2736(2) 0.4549(3)
C2 C -0.2599(5) 0.2610(2) 0.4792(3)
H8 H -0.31320 0.28340 0.52160
C3 C -0.3476(5) 0.2154(2) 0.4401(3)
H9 H -0.46040 0.20700 0.45600
C4 C -0.2698(6) 0.1826(2) 0.3783(3)
H10 H -0.32980 0.15170 0.35270
C5 C -0.1048(6) 0.1942(2) 0.3530(3)
H11 H -0.05300 0.17150 0.31060
C6 C -0.0155(5) 0.2402(2) 0.3913(3)
H12 H 0.09620 0.24860 0.37370
C7 C -0.1117(4) 0.3837(2) 0.5502(3)
C8 C -0.2064(5) 0.3702(2) 0.6233(3)
H13 H -0.18540 0.33540 0.65300
C9 C -0.3322(5) 0.4081(2) 0.6523(3)
H14 H -0.39520 0.39900 0.70160
C10 C -0.3640(5) 0.4595(2) 0.6081(3)
H15 H -0.45020 0.48470 0.62670
C11 C -0.2686(5) 0.4736(2) 0.5365(3)
H16 H -0.28940 0.50880 0.50780
C12 C -0.1414(5) 0.4363(2) 0.5063(3)
H17 H -0.07740 0.44610 0.45770
C13 C 0.1586(5) 0.2997(2) 0.5967(3)
C14 C 0.2149(5) 0.2423(2) 0.5916(3)
H18 H 0.17920 0.21880 0.54530
C15 C 0.3244(5) 0.2204(2) 0.6556(3)
H19 H 0.36540 0.18240 0.65180
C16 C 0.3727(5) 0.2554(2) 0.7255(3)
H20 H 0.44500 0.24030 0.76900
C17 C 0.3153(5) 0.3120(2) 0.7312(3)
H21 H 0.34790 0.33500 0.77870
C18 C 0.2084(5) 0.3348(2) 0.6661(3)
H22 H 0.17070 0.37330 0.66910
C19 C 0.1768(5) 0.3599(2) 0.4299(3)
C20 C 0.1120(5) 0.3795(2) 0.3506(3)
H23 H -0.00640 0.37840 0.33910
C21 C 0.2217(5) 0.4005(2) 0.2888(3)
H24 H 0.17750 0.41360 0.23560
C22 C 0.3982(5) 0.4021(2) 0.3053(3)
H25 H 0.47250 0.41610 0.26320
C23 C 0.4627(5) 0.3831(2) 0.3835(4)
H26 H 0.58130 0.38430 0.39430
C24 C 0.3546(5) 0.3620(2) 0.4472(3)
H27 H 0.39960 0.34940 0.50060
Cl3 Cl 0.8013(2) 0.31936(6) 0.1898(1)
Cl4 Cl 0.6451(2) 0.40638(7) 0.0755(1)
C25 C 0.8359(7) 0.3854(2) 0.1300(4)
H28 H 0.87270 0.41610 0.16960
H29 H 0.92660 0.37930 0.08810
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 0.668 1_555 1_555
O2 H3 1.015 1_555 1_555
O3 H5 1.035 1_555 1_555
H2 O1 0.722 1_555 1_555
H4 O2 0.782 1_555 1_555
H6 O1 1.556 1_555 1_555
H7 O2 1.553 1_555 1_555
P1 C1 1.796 1_555 1_555
C1 C2 1.402 1_555 1_555
C2 H8 0.930 1_555 1_555
C3 C2 1.377 1_555 1_555
H9 C3 0.930 1_555 1_555
C4 C3 1.358 1_555 1_555
H10 C4 0.930 1_555 1_555
C5 C4 1.367 1_555 1_555
H11 C5 0.929 1_555 1_555
C6 C1 1.375 1_555 1_555
H12 C6 0.930 1_555 1_555
C7 P1 1.783 1_555 1_555
C8 C7 1.385 1_555 1_555
H13 C8 0.931 1_555 1_555
C9 C8 1.383 1_555 1_555
H14 C9 0.931 1_555 1_555
C10 C9 1.379 1_555 1_555
H15 C10 0.930 1_555 1_555
C11 C10 1.373 1_555 1_555
H16 C11 0.931 1_555 1_555
C12 C7 1.397 1_555 1_555
H17 C12 0.930 1_555 1_555
C13 P1 1.796 1_555 1_555
C14 C13 1.387 1_555 1_555
H18 C14 0.930 1_555 1_555
C15 C14 1.381 1_555 1_555
H19 C15 0.928 1_555 1_555
C16 C15 1.385 1_555 1_555
H20 C16 0.930 1_555 1_555
C17 C16 1.373 1_555 1_555
H21 C17 0.931 1_555 1_555
C18 C13 1.384 1_555 1_555
H22 C18 0.930 1_555 1_555
C19 P1 1.794 1_555 1_555
C20 C19 1.383 1_555 1_555
H23 C20 0.930 1_555 1_555
C21 C20 1.371 1_555 1_555
H24 C21 0.930 1_555 1_555
C22 C21 1.385 1_555 1_555
H25 C22 0.929 1_555 1_555
C23 C22 1.363 1_555 1_555
H26 C23 0.930 1_555 1_555
C24 C19 1.397 1_555 1_555
H27 C24 0.931 1_555 1_555
Cl3 C25 1.791 1_555 1_555
Cl4 C25 1.752 1_555 1_555
C25 H28 0.969 1_555 1_555
H29 C25 0.970 1_555 1_555
O3 H6 0.967 1_555 1_555
O3 H7 0.913 1_555 1_555
C5 C6 1.385 1_555 1_555
C11 C12 1.389 1_555 1_555
C17 C18 1.388 1_555 1_555
C23 C24 1.384 1_555 1_555
#END

data_CSD_CIF_YELPAG
_audit_creation_date 1995-03-22
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD YELPAG
_database_code_depnum_ccdc_fiz 'CSD 57578'
_chemical_formula_sum 'C13 H15 N3 O4'
_chemical_formula_moiety
;
C13 H12 N3 O3 1-,H3 O1 1+
;
_journal_coden_Cambridge 643
_journal_volume 209
_journal_year 1994
_journal_page_first 816
_journal_name_full 'Z.Kristallogr. '
loop_
_publ_author_name
"R.Frohlich"
"R.K.Arni"
"A.Bozopoulos"
"C.A.Kavounis"
_chemical_name_systematic
;
Hydroxonium benzoylhistidine
;
_cell_volume   1386.078
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.32
_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 0.034
_refine_ls_wR_factor_gt 0.034
_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 7.102(1)
_cell_length_b 13.783(3)
_cell_length_c 14.160(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
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 0.6651(2) 0.2514(1) 0.2840(1)
O2 O 0.5667(2) 0.3407(1) 0.4254(1)
O3 O 0.4252(2) 0.4224(1) 0.5647(1)
O4 O 0.8449(2) 0.3645(1) 0.7476(1)
N1 N 0.5641(2) 0.3074(1) 0.7052(1)
N2 N 0.8017(2) 0.0701(1) 0.6536(1)
N3 N 0.6595(3) 0.0087(1) 0.7731(1)
C1 C 0.5592(3) 0.1806(1) 0.5829(1)
C2 C 0.6160(2) 0.2847(1) 0.6085(1)
C3 C 0.5284(3) 0.3560(1) 0.5373(1)
C4 C 0.6819(3) 0.3426(1) 0.7683(1)
C5 C 0.6215(3) 0.1080(1) 0.6533(1)
C6 C 0.8170(3) 0.0099(2) 0.7271(2)
C7 C 0.5357(3) 0.0699(2) 0.7297(2)
C8 C 0.6108(3) 0.3567(1) 0.8671(1)
C9 C 0.4443(4) 0.3189(2) 0.8981(2)
C10 C 0.3908(4) 0.3330(3) 0.9921(2)
C11 C 0.5010(5) 0.3828(2) 1.0513(2)
C12 C 0.6650(5) 0.4234(2) 1.0209(2)
C13 C 0.7216(4) 0.4091(2) 0.9287(2)
H1 H 0.621(2) 0.164(1) 0.521(1)
H2 H 0.447(2) 0.173(1) 0.582(1)
H3 H 0.752(2) 0.289(1) 0.606(1)
H4 H 0.462(2) 0.300(1) 0.719(1)
H5 H 0.921(3) -0.026(1) 0.741(1)
H6 H 0.636(2) -0.024(1) 0.819(1)
H7 H 0.395(3) 0.077(2) 0.754(2)
H8 H 0.353(3) 0.273(2) 0.852(1)
H9 H 0.295(3) 0.319(1) 1.002(1)
H10 H 0.477(4) 0.414(2) 1.107(2)
H11 H 0.731(4) 0.462(2) 1.065(2)
H12 H 0.861(3) 0.449(2) 0.905(2)
H13 H 0.53500 0.25200 0.27300
H14 H 0.66100 0.20400 0.33000
H15 H 0.69300 0.30000 0.33600
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 H13 0.937 1_555 1_555
O2 C3 1.621 1_555 1_555
O3 C3 1.235 1_555 1_555
O4 C4 1.232 1_555 1_555
N1 C2 1.452 1_555 1_555
N2 C5 1.382 1_555 1_555
N3 C6 1.295 1_555 1_555
C1 C2 1.534 1_555 1_555
C2 C3 1.539 1_555 1_555
C4 N1 1.317 1_555 1_555
C5 C1 1.480 1_555 1_555
C6 N2 1.335 1_555 1_555
C7 N3 1.365 1_555 1_555
C8 C4 1.500 1_555 1_555
C9 C8 1.365 1_555 1_555
C10 C9 1.398 1_555 1_555
C11 C10 1.337 1_555 1_555
C12 C11 1.362 1_555 1_555
C13 C8 1.379 1_555 1_555
H1 C1 1.007 1_555 1_555
H2 C1 0.804 1_555 1_555
H3 C2 0.968 1_555 1_555
H4 N1 0.758 1_555 1_555
H5 C6 0.911 1_555 1_555
H6 N3 0.808 1_555 1_555
H7 C7 1.061 1_555 1_555
H8 C9 1.117 1_555 1_555
H9 C10 0.721 1_555 1_555
H10 C11 0.914 1_555 1_555
H11 C12 0.945 1_555 1_555
H12 C13 1.181 1_555 1_555
H14 O1 0.923 1_555 1_555
H15 O1 1.015 1_555 1_555
C5 C7 1.348 1_555 1_555
C12 C13 1.380 1_555 1_555
#END

data_CSD_CIF_YOBVOC
_audit_creation_date 2014-04-03
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD YOBVOC
_database_code_depnum_ccdc_archive 'CCDC 935120'
_chemical_formula_sum 'C14 H12 Cl1 Cr1 N2 O10'
_chemical_formula_moiety
;
C14 H6 Cr1 N2 O8 1-,Cl1 1-,2(H3 O1 1+)
;
_journal_coden_Cambridge 587
_journal_volume 34
_journal_year 2013
_journal_page_first 3093
_journal_name_full 'Bull.Korean Chem.Soc. '
loop_
_publ_author_name
"K.Ghasemi"
"A.R.Rezvani"
"I.A.Razak"
"A.Moghimi"
"F.Ghasemi"
"M.M.Rosli"
_chemical_name_systematic
;
dioxonium chloride bis(pyridine-2,6-dicarboxylato)-chromium
;
_cell_volume   1569.160
_exptl_crystal_density_diffrn 1.929
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0338
_refine_ls_wR_factor_gt 0.0338
_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 14.9006(10)
_cell_length_b 12.2114(8)
_cell_length_c 8.6337(6)
_cell_angle_alpha 90
_cell_angle_beta 92.746(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
Cr 1.39
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
Cr1 Cr 0.51811(3) 0.75158(2) 0.71867(4)
O1 O 0.41815(11) 0.74729(10) 0.5562(2)
O2 O 0.60047(9) 0.81707(11) 0.88359(17)
O3 O 0.61459(10) 0.76107(11) 0.56753(19)
O4 O 0.43676(9) 0.68120(11) 0.86754(17)
O5 O 0.31476(10) 0.84981(12) 0.42452(17)
O6 O 0.65765(10) 0.97674(12) 0.97249(17)
O7 O 0.72884(10) 0.66857(12) 0.46922(18)
O8 O 0.3836(1) 0.51822(12) 0.94390(18)
N1 N 0.48603(11) 0.90854(13) 0.70153(19)
N2 N 0.55611(10) 0.59629(12) 0.70758(19)
C1 C 0.60532(12) 0.92236(14) 0.8886(2)
C2 C 0.53736(12) 0.98046(14) 0.7808(2)
C3 C 0.52303(13) 1.09181(15) 0.7611(2)
H1 H 0.55880 1.14390 0.81760
C4 C 0.45455(13) 1.12518(15) 0.6560(2)
H2 H 0.44310 1.20110 0.64110
C5 C 0.40239(12) 1.04820(15) 0.5721(2)
H3 H 0.35580 1.07050 0.49990
C6 C 0.42108(12) 0.93817(14) 0.5979(2)
C7 C 0.37915(12) 0.83937(14) 0.5176(2)
C8 C 0.66117(12) 0.67206(14) 0.5449(2)
C9 C 0.62357(12) 0.57089(14) 0.6182(2)
C10 C 0.64862(12) 0.46213(15) 0.5987(2)
H4 H 0.69720 0.44300 0.53670
C11 C 0.59957(13) 0.38207(14) 0.6737(2)
H5 H 0.61470 0.30700 0.66230
C12 C 0.52847(13) 0.41119(15) 0.7654(2)
H6 H 0.49460 0.35690 0.81560
C13 C 0.50882(12) 0.52145(14) 0.7807(2)
C14 C 0.43642(12) 0.57495(14) 0.8734(2)
Cl1 Cl 0.75521(6) 0.86804(6) 0.47807(10)
O9 O 0.80363(11) 0.84523(13) 0.73609(18)
H7 H 0.80870 0.91470 0.72820
H8 H 0.84890 0.82020 0.78910
H9 H 0.82040 0.83730 0.63040
O10 O 0.74883(12) 0.14483(15) 0.7046(2)
H10 H 0.75760 0.07800 0.68280
H11 H 0.78560 0.18280 0.65400
H12 H 0.69500 0.16360 0.68050
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
Cr1 O1 1.997 1_555 1_555
O1 C7 1.302 1_555 1_555
O2 Cr1 2.001 1_555 1_555
O3 Cr1 1.991 1_555 1_555
O4 Cr1 2.002 1_555 1_555
O5 C7 1.228 1_555 1_555
O6 C1 1.233 1_555 1_555
O7 C8 1.228 1_555 1_555
O8 C14 1.231 1_555 1_555
N1 Cr1 1.979 1_555 1_555
N2 Cr1 1.983 1_555 1_555
C1 O2 1.288 1_555 1_555
C2 N1 1.332 1_555 1_555
C3 C2 1.386 1_555 1_555
H1 C3 0.950 1_555 1_555
C4 C3 1.394 1_555 1_555
H2 C4 0.950 1_555 1_555
C5 C4 1.399 1_555 1_555
H3 C5 0.950 1_555 1_555
C6 N1 1.336 1_555 1_555
C7 C6 1.512 1_555 1_555
C8 O3 1.309 1_555 1_555
C9 N2 1.333 1_555 1_555
C10 C9 1.392 1_555 1_555
H4 C10 0.950 1_555 1_555
C11 C10 1.398 1_555 1_555
H5 C11 0.950 1_555 1_555
C12 C11 1.399 1_555 1_555
H6 C12 0.950 1_555 1_555
C13 N2 1.332 1_555 1_555
C14 O4 1.298 1_555 1_555
O9 H7 0.855 1_555 1_555
H8 O9 0.853 1_555 1_555
H9 O9 0.962 1_555 1_555
O10 H10 0.849 1_555 1_555
H11 O10 0.854 1_555 1_555
H12 O10 0.850 1_555 1_555
C1 C2 1.518 1_555 1_555
C5 C6 1.388 1_555 1_555
C8 C9 1.508 1_555 1_555
C12 C13 1.386 1_555 1_555
C13 C14 1.521 1_555 1_555
#END

data_CSD_CIF_YOZRIP
_audit_creation_date 2009-11-24
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD YOZRIP
_database_code_depnum_ccdc_archive 'CCDC 707585'
_chemical_formula_sum 'C74 H94 Cl6 N8 O7 Pt1'
_chemical_formula_moiety
;
C66 H82 N7 O6 1+,H3 O1 1+,Cl6 Pt1 2-,C2 H3 N1,C6 H6
;
_journal_coden_Cambridge 1220
_journal_volume 15
_journal_year 2009
_journal_page_first 4386
_journal_name_full 'Chem.-Eur.J. '
loop_
_publ_author_name
"R.J.Warr"
"A.N.Westra"
"K.J.Bell"
"J.Chartres"
"R.Ellis"
"C.Tong"
"T.G.Simmance"
"A.Gadzhieva"
"A.J.Blake"
"P.A.Tasker"
"M.Schroder"
_chemical_name_systematic
;
tris(2-(N-(N'-(4-t-Butylbenzoyl)aminoacetyl)-N-benzylamino)ethyl)ammonium 
oxonium hexachloro-platinum(iv) acetonitrile benzene solvate
;
_cell_volume   3792.604
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.415
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 150
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0354
_refine_ls_wR_factor_gt 0.0354
_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 12.0878(4)
_cell_length_b 14.5420(5)
_cell_length_c 22.5916(8)
_cell_angle_alpha 78.928(2)
_cell_angle_beta 83.862(2)
_cell_angle_gamma 77.257(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
Pt 1.36
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.94561(19) 0.22539(15) 0.05611(10)
H1 H 0.921(3) 0.254(2) 0.0859(11)
C1 C 1.0716(2) 0.2015(2) 0.05642(13)
H2 H 1.10120 0.26110 0.04420
H3 H 1.10270 0.15970 0.02620
C2 C 1.1126(2) 0.1517(2) 0.11738(14)
H4 H 1.09320 0.08760 0.12650
H5 H 1.19650 0.14240 0.11540
N2 N 1.06478(19) 0.20336(16) 0.16689(11)
C3 C 0.9870(2) 0.1592(2) 0.21219(13)
H6 H 0.92980 0.14060 0.19110
H7 H 0.94610 0.20720 0.23680
C4 C 1.0453(3) 0.0722(2) 0.25370(14)
C5 C 0.9855(3) 0.0003(2) 0.27750(15)
H8 H 0.91080 0.00520 0.26610
C6 C 1.0353(4) -0.0783(2) 0.31772(17)
H9 H 0.99470 -0.12740 0.33420
C7 C 1.1430(4) -0.0852(3) 0.33380(17)
H10 H 1.17680 -0.13900 0.36180
C8 C 1.2025(3) -0.0152(3) 0.30989(18)
H11 H 1.27770 -0.02100 0.32100
C9 C 1.1536(3) 0.0638(2) 0.26960(16)
H12 H 1.19510 0.11220 0.25300
C10 C 1.1077(2) 0.2800(2) 0.17325(14)
O1 O 1.17506(18) 0.31231(15) 0.1353(1)
C11 C 1.0641(3) 0.3239(2) 0.22910(14)
H13 H 0.98300 0.35500 0.22550
H14 H 1.06880 0.27210 0.26490
N3 N 1.1256(2) 0.39357(17) 0.23898(12)
H15 H 1.098(3) 0.4537(14) 0.2292(15)
C12 C 1.2252(2) 0.3665(2) 0.26224(13)
O2 O 1.27384(17) 0.28048(14) 0.26919(10)
C13 C 1.2749(2) 0.44017(19) 0.28133(12)
C14 C 1.3879(2) 0.4178(2) 0.29372(13)
H16 H 1.43140 0.35590 0.29010
C15 C 1.4391(2) 0.4834(2) 0.31125(14)
H17 H 1.51730 0.46560 0.31900
C16 C 1.3795(3) 0.5746(2) 0.31782(13)
C17 C 1.2659(3) 0.5961(2) 0.30637(14)
H18 H 1.22200 0.65740 0.31100
C18 C 1.2138(2) 0.5312(2) 0.28833(14)
H19 H 1.13550 0.54890 0.28060
C19 C 1.4343(3) 0.6491(2) 0.33725(16)
C20 C 1.3772(3) 0.6731(3) 0.39735(18)
H20 H 1.29530 0.69590 0.39350
H21 H 1.40910 0.72320 0.40860
H22 H 1.39050 0.61570 0.42860
C21 C 1.5611(3) 0.6139(3) 0.34344(18)
H23 H 1.59810 0.59840 0.30480
H24 H 1.57430 0.55660 0.37470
H25 H 1.59280 0.66410 0.35480
C22 C 1.4190(3) 0.7405(2) 0.28960(18)
H26 H 1.33780 0.76550 0.28430
H27 H 1.45770 0.72610 0.25110
H28 H 1.45160 0.78860 0.30290
C23 C 0.9104(2) 0.29577(18) -0.00001(12)
H29 H 0.83610 0.28770 -0.01060
H30 H 0.96680 0.28180 -0.03390
C24 C 0.9007(2) 0.39915(18) 0.00767(13)
H31 H 0.96510 0.40220 0.03030
H32 H 0.90830 0.43870 -0.03290
N4 N 0.79493(19) 0.44148(15) 0.03891(10)
C25 C 0.7162(2) 0.51444(19) 0.00170(13)
H33 H 0.75720 0.56240 -0.02260
H34 H 0.65580 0.54770 0.02790
C26 C 0.6637(2) 0.46847(18) -0.03975(13)
C27 C 0.6744(2) 0.4948(2) -0.10183(14)
H35 H 0.71180 0.54550 -0.11940
C28 C 0.6305(3) 0.4472(2) -0.13843(14)
H36 H 0.63790 0.46570 -0.18110
C29 C 0.5763(3) 0.3733(2) -0.11376(15)
H37 H 0.54730 0.34060 -0.13930
C30 C 0.5643(3) 0.3474(2) -0.05237(15)
H38 H 0.52680 0.29660 -0.03510
C31 C 0.6068(2) 0.3949(2) -0.01541(14)
H39 H 0.59710 0.37710 0.02720
C32 C 0.7793(2) 0.41677(19) 0.09844(13)
O3 O 0.84742(16) 0.35283(13) 0.12739(9)
C33 C 0.6752(2) 0.46855(19) 0.13196(13)
H40 H 0.67410 0.53810 0.12460
H41 H 0.60510 0.45900 0.11720
N5 N 0.6797(2) 0.43102(17) 0.19538(11)
H42 H 0.723(3) 0.451(2) 0.2112(15)
C34 C 0.6521(2) 0.34644(19) 0.21835(13)
O4 O 0.59777(17) 0.31027(14) 0.18832(9)
C35 C 0.6908(2) 0.2991(2) 0.27803(13)
C36 C 0.7330(3) 0.3446(2) 0.31710(14)
H43 H 0.73050 0.41150 0.30740
C37 C 0.7779(3) 0.2932(3) 0.36918(15)
H44 H 0.80650 0.32460 0.39560
C38 C 0.7825(3) 0.1940(2) 0.38432(15)
C39 C 0.7389(3) 0.1503(2) 0.34613(15)
H45 H 0.74010 0.08360 0.35620
C40 C 0.6938(3) 0.2010(2) 0.29386(14)
H46 H 0.66410 0.16930 0.26800
C41 C 0.8384(4) 0.1382(3) 0.44141(18)
C42 C 0.9641(4) 0.1335(4) 0.4302(3)
H47 H 0.99220 0.10370 0.39460
H48 H 1.00300 0.09530 0.46550
H49 H 0.97920 0.19840 0.42320
C43 C 0.7862(5) 0.1832(4) 0.4952(2)
H50 H 0.70450 0.18410 0.49980
H51 H 0.79830 0.24890 0.48920
H52 H 0.82190 0.14600 0.53170
C44 C 0.8181(5) 0.0334(3) 0.4542(2)
H53 H 0.73640 0.03460 0.46170
H54 H 0.85770 -0.00270 0.48980
H55 H 0.84740 0.00250 0.41910
C45 C 0.8936(2) 0.13893(18) 0.06384(13)
H56 H 0.93090 0.08880 0.09590
H57 H 0.90620 0.11300 0.02570
C46 C 0.7673(2) 0.16415(18) 0.08070(13)
H58 H 0.75400 0.20220 0.11370
H59 H 0.72800 0.20390 0.04540
N6 N 0.72022(19) 0.07838(15) 0.10025(10)
C47 C 0.6804(2) 0.03956(19) 0.05353(12)
H60 H 0.66930 -0.02610 0.07040
H61 H 0.73970 0.03510 0.01980
C48 C 0.5720(2) 0.09807(18) 0.02926(13)
C49 C 0.4896(3) 0.1495(2) 0.06402(15)
H62 H 0.50220 0.15120 0.10450
C50 C 0.3881(3) 0.1989(2) 0.03979(19)
H63 H 0.33070 0.23430 0.06350
C51 C 0.3717(3) 0.1958(3) -0.01930(19)
H64 H 0.30180 0.22850 -0.03590
C52 C 0.4534(3) 0.1469(2) -0.05405(18)
H65 H 0.44150 0.14710 -0.09500
C53 C 0.5525(3) 0.0976(2) -0.03024(14)
H66 H 0.60910 0.06250 -0.05450
C54 C 0.7163(2) 0.04159(18) 0.15959(12)
O5 O 0.51563(18) 0.03469(14) 0.27461(10)
O6 O 0.75962(18) 0.07329(14) 0.19532(9)
C55 C 0.6511(2) -0.03905(18) 0.18020(12)
H67 H 0.57020 -0.01460 0.17170
H68 H 0.68200 -0.09120 0.15680
N7 N 0.6587(2) -0.07659(16) 0.24339(11)
H69 H 0.709(2) -0.1271(17) 0.2510(15)
C56 C 0.5917(2) -0.03761(19) 0.28600(13)
C57 C 0.60599(17) -0.08469(14) 0.35000(7)
C58 C 0.70419(16) -0.14975(17) 0.36818(8)
H70 H 0.76530 -0.16530 0.33930
C59 C 0.71295(17) -0.19201(17) 0.42860(9)
H71 H 0.78010 -0.23650 0.44100
C60 C 0.6235(2) -0.16922(17) 0.47084(7)
C61 C 0.52532(17) -0.10417(18) 0.45267(8)
H72 H 0.46420 -0.08860 0.48150
C62 C 0.51656(15) -0.06191(16) 0.39225(9)
H73 H 0.44940 -0.01740 0.37980
C63 C 0.6351(4) -0.2171(3) 0.53757(17)
C64 C 0.5265(5) -0.1932(4) 0.5771(2)
H74 H 0.50410 -0.12360 0.57470
H75 H 0.53960 -0.22360 0.61910
H76 H 0.46590 -0.21690 0.56310
C65 C 0.6692(5) -0.3240(4) 0.5416(2)
H77 H 0.73920 -0.33980 0.51620
H78 H 0.60840 -0.34770 0.52770
H79 H 0.68210 -0.35420 0.58370
C66 C 0.7251(5) -0.1796(4) 0.5623(2)
H80 H 0.70190 -0.11000 0.55940
H81 H 0.79760 -0.19510 0.53880
H82 H 0.73400 -0.20950 0.60470
Pt1 Pt 0.879684(8) 0.677567(7) 0.171192(5)
Cl1 Cl 0.86499(6) 0.61243(5) 0.08761(3)
Cl2 Cl 0.88618(6) 0.82324(5) 0.10994(3)
Cl3 Cl 0.68446(6) 0.71627(5) 0.18465(3)
Cl4 Cl 1.07380(6) 0.63122(5) 0.15752(3)
Cl5 Cl 0.87270(6) 0.53305(5) 0.23429(3)
Cl6 Cl 0.89763(7) 0.74372(5) 0.25436(3)
N8 N 0.8670(3) 0.0654(2) -0.07260(15)
C67 C 0.8510(3) 0.1107(3) -0.11824(17)
C68 C 0.8334(4) 0.1667(3) -0.17857(18)
H83 H 0.90440 0.18560 -0.19620
H84 H 0.77410 0.22400 -0.17590
H85 H 0.81000 0.12790 -0.20410
C69 C 0.8702(6) 0.4226(5) 0.5025(2)
H86 H 0.84270 0.40160 0.54270
C70 C 0.9813(6) 0.3859(4) 0.4829(2)
H87 H 1.02960 0.33990 0.50960
C71 C 1.0216(3) 0.4165(4) 0.4240(3)
H88 H 1.09750 0.39150 0.41060
C72 C 0.9509(4) 0.4839(4) 0.38489(18)
H89 H 0.97850 0.50480 0.34470
C73 C 0.8398(4) 0.5206(3) 0.4046(3)
H90 H 0.79150 0.56660 0.37780
C74 C 0.7995(4) 0.4899(4) 0.4634(3)
H91 H 0.72360 0.51500 0.47680
O7 O 0.46168(18) 0.20353(14) 0.21733(10)
H92 H 0.48520 0.14960 0.23670
H93 H 0.40490 0.22950 0.23720
H94 H 0.51070 0.23620 0.21270
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 0.851 1_555 1_555
C1 N1 1.486 1_555 1_555
H2 C1 0.990 1_555 1_555
H3 C1 0.990 1_555 1_555
C2 C1 1.507 1_555 1_555
H4 C2 0.989 1_555 1_555
H5 C2 0.990 1_555 1_555
N2 C2 1.464 1_555 1_555
C3 N2 1.467 1_555 1_555
H6 C3 0.990 1_555 1_555
H7 C3 0.989 1_555 1_555
C4 C3 1.506 1_555 1_555
C5 C4 1.393 1_555 1_555
H8 C5 0.949 1_555 1_555
C6 C5 1.382 1_555 1_555
H9 C6 0.950 1_555 1_555
C7 C6 1.366 1_555 1_555
H10 C7 0.950 1_555 1_555
C8 C7 1.369 1_555 1_555
H11 C8 0.950 1_555 1_555
C9 C4 1.368 1_555 1_555
H12 C9 0.950 1_555 1_555
C10 N2 1.365 1_555 1_555
O1 C10 1.218 1_555 1_555
C11 C10 1.515 1_555 1_555
H13 C11 0.990 1_555 1_555
H14 C11 0.991 1_555 1_555
N3 C11 1.443 1_555 1_555
H15 N3 0.859 1_555 1_555
C12 N3 1.314 1_555 1_555
O2 C12 1.247 1_555 1_555
C13 C12 1.487 1_555 1_555
C14 C13 1.379 1_555 1_555
H16 C14 0.951 1_555 1_555
C15 C14 1.381 1_555 1_555
H17 C15 0.949 1_555 1_555
C16 C15 1.390 1_555 1_555
C17 C16 1.380 1_555 1_555
H18 C17 0.950 1_555 1_555
C18 C13 1.395 1_555 1_555
H19 C18 0.950 1_555 1_555
C19 C16 1.538 1_555 1_555
C20 C19 1.522 1_555 1_555
H20 C20 0.980 1_555 1_555
H21 C20 0.980 1_555 1_555
H22 C20 0.980 1_555 1_555
C21 C19 1.518 1_555 1_555
H23 C21 0.980 1_555 1_555
H24 C21 0.979 1_555 1_555
H25 C21 0.981 1_555 1_555
C22 C19 1.531 1_555 1_555
H26 C22 0.980 1_555 1_555
H27 C22 0.979 1_555 1_555
H28 C22 0.981 1_555 1_555
C23 N1 1.504 1_555 1_555
H29 C23 0.990 1_555 1_555
H30 C23 0.990 1_555 1_555
C24 C23 1.524 1_555 1_555
H31 C24 0.989 1_555 1_555
H32 C24 0.991 1_555 1_555
N4 C24 1.462 1_555 1_555
C25 N4 1.456 1_555 1_555
H33 C25 0.990 1_555 1_555
H34 C25 0.989 1_555 1_555
C26 C25 1.510 1_555 1_555
C27 C26 1.381 1_555 1_555
H35 C27 0.950 1_555 1_555
C28 C27 1.386 1_555 1_555
H36 C28 0.950 1_555 1_555
C29 C28 1.377 1_555 1_555
H37 C29 0.951 1_555 1_555
C30 C29 1.366 1_555 1_555
H38 C30 0.950 1_555 1_555
C31 C26 1.392 1_555 1_555
H39 C31 0.949 1_555 1_555
C32 N4 1.328 1_555 1_555
O3 C32 1.231 1_555 1_555
C33 C32 1.524 1_555 1_555
H40 C33 0.990 1_555 1_555
H41 C33 0.989 1_555 1_555
N5 C33 1.434 1_555 1_555
H42 N5 0.796 1_555 1_555
C34 N5 1.339 1_555 1_555
O4 C34 1.246 1_555 1_555
C35 C34 1.465 1_555 1_555
C36 C35 1.395 1_555 1_555
H43 C36 0.950 1_555 1_555
C37 C36 1.363 1_555 1_555
H44 C37 0.950 1_555 1_555
C38 C37 1.407 1_555 1_555
C39 C38 1.372 1_555 1_555
H45 C39 0.950 1_555 1_555
C40 C35 1.396 1_555 1_555
H46 C40 0.951 1_555 1_555
C41 C38 1.523 1_555 1_555
C42 C41 1.502 1_555 1_555
H47 C42 0.980 1_555 1_555
H48 C42 0.980 1_555 1_555
H49 C42 0.981 1_555 1_555
C43 C41 1.504 1_555 1_555
H50 C43 0.979 1_555 1_555
H51 C43 0.980 1_555 1_555
H52 C43 0.980 1_555 1_555
C44 C41 1.564 1_555 1_555
H53 C44 0.981 1_555 1_555
H54 C44 0.980 1_555 1_555
H55 C44 0.981 1_555 1_555
C45 N1 1.499 1_555 1_555
H56 C45 0.991 1_555 1_555
H57 C45 0.990 1_555 1_555
C46 C45 1.514 1_555 1_555
H58 C46 0.991 1_555 1_555
H59 C46 0.989 1_555 1_555
N6 C46 1.457 1_555 1_555
C47 N6 1.457 1_555 1_555
H60 C47 0.990 1_555 1_555
H61 C47 0.990 1_555 1_555
C48 C47 1.491 1_555 1_555
C49 C48 1.378 1_555 1_555
H62 C49 0.949 1_555 1_555
C50 C49 1.387 1_555 1_555
H63 C50 0.950 1_555 1_555
C51 C50 1.381 1_555 1_555
H64 C51 0.950 1_555 1_555
C52 C51 1.355 1_555 1_555
H65 C52 0.951 1_555 1_555
C53 C48 1.391 1_555 1_555
H66 C53 0.950 1_555 1_555
C54 N6 1.345 1_555 1_555
O5 C56 1.240 1_555 1_555
O6 C54 1.216 1_555 1_555
C55 C54 1.527 1_555 1_555
H67 C55 0.990 1_555 1_555
H68 C55 0.990 1_555 1_555
N7 C55 1.432 1_555 1_555
H69 N7 0.846 1_555 1_555
C56 N7 1.321 1_555 1_555
C57 C56 1.487 1_555 1_555
C58 C57 1.390 1_555 1_555
H70 C58 0.950 1_555 1_555
C59 C58 1.390 1_555 1_555
H71 C59 0.950 1_555 1_555
C60 C59 1.390 1_555 1_555
C61 C60 1.390 1_555 1_555
H72 C61 0.949 1_555 1_555
C62 C57 1.390 1_555 1_555
H73 C62 0.951 1_555 1_555
C63 C60 1.541 1_555 1_555
C64 C63 1.519 1_555 1_555
H74 C64 0.981 1_555 1_555
H75 C64 0.980 1_555 1_555
H76 C64 0.979 1_555 1_555
C65 C63 1.505 1_555 1_555
H77 C65 0.979 1_555 1_555
H78 C65 0.980 1_555 1_555
H79 C65 0.981 1_555 1_555
C66 C63 1.517 1_555 1_555
H80 C66 0.980 1_555 1_555
H81 C66 0.980 1_555 1_555
H82 C66 0.980 1_555 1_555
Pt1 Cl1 2.308 1_555 1_555
Cl2 Pt1 2.309 1_555 1_555
Cl3 Pt1 2.303 1_555 1_555
Cl4 Pt1 2.298 1_555 1_555
Cl5 Pt1 2.315 1_555 1_555
Cl6 Pt1 2.319 1_555 1_555
N8 C67 1.123 1_555 1_555
C67 C68 1.458 1_555 1_555
C68 H83 0.980 1_555 1_555
H84 C68 0.979 1_555 1_555
H85 C68 0.980 1_555 1_555
C69 H86 0.950 1_555 1_555
C70 C69 1.390 1_555 1_555
H87 C70 0.949 1_555 1_555
C71 C70 1.391 1_555 1_555
H88 C71 0.949 1_555 1_555
C72 C71 1.390 1_555 1_555
H89 C72 0.950 1_555 1_555
C73 C72 1.391 1_555 1_555
H90 C73 0.950 1_555 1_555
C74 C69 1.389 1_555 1_555
H91 C74 0.950 1_555 1_555
O7 H92 0.827 1_555 1_555
H93 O7 0.837 1_555 1_555
H94 O7 0.824 1_555 1_555
C8 C9 1.383 1_555 1_555
C17 C18 1.385 1_555 1_555
C30 C31 1.381 1_555 1_555
C39 C40 1.364 1_555 1_555
C52 C53 1.360 1_555 1_555
C61 C62 1.390 1_555 1_555
C73 C74 1.390 1_555 1_555
#END

data_CSD_CIF_YOZRIP01
_audit_creation_date 2015-06-24
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD YOZRIP01
_database_code_depnum_ccdc_archive 'CCDC 1408265'
_chemical_formula_sum 'C74 H94 Cl6 N8 O7 Pt1'
_chemical_formula_moiety
;
C66 H82 N7 O6 1+,C6 H6,Cl6 Pt1 2-,C2 H3 N1,H3 O1 1+
;
_journal_coden_Cambridge 1078
_journal_year 2015
_journal_name_full 'CSD Communication(Private Communication) '
loop_
_publ_author_name
"J.Chartres"
"P.Tasker"
"F.White"
_chemical_name_systematic
;
2-(benzyl(((4-t-butylbenzoyl)amino)acetyl)amino)-N,N-bis(2-(benzyl(((4-t-butyl
benzoyl)amino)acetyl)amino)ethyl)ethanaminium hexachloro-platinum oxonium 
acetonitrile benzene solvate
;
_cell_volume   3792.604
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.415
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 150
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0355
_refine_ls_wR_factor_gt 0.0355
_chemical_compound_source
;
Jy Chartres
;
_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 12.0878(4)
_cell_length_b 14.5420(5)
_cell_length_c 22.5916(8)
_cell_angle_alpha 78.928(2)
_cell_angle_beta 83.862(2)
_cell_angle_gamma 77.257(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
Pt 1.36
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.94557(18) 0.22547(14) 0.05614(10)
H1 H 0.91820 0.25600 0.08890
O1 O 1.27380(17) 0.28045(13) 0.26917(10)
O2 O 1.17507(17) 0.31234(15) 0.13535(10)
C1 C 1.2749(2) 0.44019(19) 0.28133(12)
C2 C 1.2138(2) 0.5313(2) 0.28837(13)
H2 H 1.13550 0.54890 0.28070
C3 C 1.2659(3) 0.5961(2) 0.30640(14)
H3 H 1.22200 0.65740 0.31110
C4 C 1.3796(2) 0.5745(2) 0.31782(13)
C5 C 1.4390(2) 0.4835(2) 0.31128(13)
H4 H 1.51730 0.46570 0.31910
C6 C 1.3879(2) 0.41784(19) 0.29372(13)
H5 H 1.43150 0.35600 0.29010
C7 C 1.1535(3) 0.0639(2) 0.26966(15)
H6 H 1.19500 0.11230 0.25310
C8 C 1.2025(3) -0.0151(3) 0.30999(17)
H7 H 1.27760 -0.02080 0.32120
C9 C 1.1429(4) -0.0852(3) 0.33382(16)
H8 H 1.17670 -0.13900 0.36180
C10 C 1.0352(4) -0.0783(2) 0.31765(17)
H9 H 0.99460 -0.12750 0.33400
C11 C 0.9855(3) 0.0002(2) 0.27745(14)
H10 H 0.91070 0.00510 0.26600
C12 C 1.0452(2) 0.07226(19) 0.25368(13)
C13 C 1.2252(2) 0.36652(19) 0.26221(13)
N2 N 1.1256(2) 0.39360(16) 0.23893(11)
H11 H 1.09610 0.45500 0.22920
C14 C 1.0641(2) 0.3239(2) 0.22913(14)
H12 H 0.98300 0.35510 0.22550
H13 H 1.06880 0.27220 0.26490
C15 C 1.1077(2) 0.28008(19) 0.17328(13)
N3 N 1.06476(18) 0.20336(15) 0.16690(11)
C16 C 0.9870(2) 0.1592(2) 0.21216(13)
H14 H 0.92980 0.14060 0.19110
H15 H 0.94610 0.20720 0.23680
C17 C 1.1126(2) 0.15170(19) 0.11737(13)
H16 H 1.09310 0.08760 0.12650
H17 H 1.19640 0.14240 0.11540
C18 C 1.0715(2) 0.2015(2) 0.05641(13)
H18 H 1.10120 0.26110 0.04420
H19 H 1.10250 0.15960 0.02620
C19 C 1.4343(3) 0.6490(2) 0.33721(15)
C20 C 1.4190(3) 0.7404(2) 0.28950(18)
H20 H 1.45850 0.72600 0.25110
H21 H 1.45080 0.78870 0.30300
H22 H 1.33780 0.76490 0.28380
C21 C 1.5611(3) 0.6138(3) 0.34339(18)
H23 H 1.59870 0.60210 0.30410
H24 H 1.57440 0.55420 0.37290
H25 H 1.59200 0.66230 0.35710
C22 C 1.3772(3) 0.6730(3) 0.39737(17)
H26 H 1.29550 0.69680 0.39330
H27 H 1.41010 0.72230 0.40900
H28 H 1.38940 0.61530 0.42850
O3 O 0.59777(17) 0.31024(14) 0.18830(9)
O4 O 0.84742(15) 0.35282(12) 0.12740(8)
C23 C 0.6908(2) 0.29918(19) 0.27808(13)
C24 C 0.6938(3) 0.2010(2) 0.29387(14)
H29 H 0.66410 0.16930 0.26800
C25 C 0.7391(3) 0.1503(2) 0.34613(15)
H30 H 0.74040 0.08350 0.35620
C26 C 0.7826(3) 0.1940(2) 0.38437(15)
C27 C 0.7780(3) 0.2931(2) 0.36916(15)
H31 H 0.80660 0.32460 0.39550
C28 C 0.7330(2) 0.3446(2) 0.31713(14)
H32 H 0.73050 0.41150 0.30740
C29 C 0.6638(2) 0.46847(17) -0.03976(12)
C30 C 0.6069(2) 0.3949(2) -0.01537(14)
H33 H 0.59710 0.37710 0.02730
C31 C 0.5644(2) 0.3474(2) -0.05236(14)
H34 H 0.52690 0.29660 -0.03510
C32 C 0.5763(2) 0.3733(2) -0.11378(15)
H35 H 0.54740 0.34060 -0.13930
C33 C 0.6305(3) 0.4472(2) -0.13841(14)
H36 H 0.63800 0.46570 -0.18110
C34 C 0.6744(2) 0.4949(2) -0.10180(13)
H37 H 0.71180 0.54560 -0.11940
C35 C 0.6521(2) 0.34644(19) 0.21834(13)
N4 N 0.68027(19) 0.43092(15) 0.19535(10)
H38 H 0.70200 0.46360 0.21940
C36 C 0.6752(2) 0.46850(19) 0.13199(12)
H39 H 0.67400 0.53810 0.12460
H40 H 0.60510 0.45880 0.11730
C37 C 0.7793(2) 0.41674(18) 0.09844(12)
N5 N 0.79496(18) 0.44143(15) 0.03888(10)
C38 C 0.7162(2) 0.51440(18) 0.00166(13)
H41 H 0.75710 0.56240 -0.02260
H42 H 0.65570 0.54770 0.02790
C39 C 0.9007(2) 0.39914(18) 0.00765(12)
H43 H 0.96510 0.40220 0.03030
H44 H 0.90830 0.43860 -0.03290
C40 C 0.9104(2) 0.29576(18) 0.00002(12)
H45 H 0.83610 0.28770 -0.01050
H46 H 0.96680 0.28170 -0.03390
O5 O 0.51569(17) 0.03468(13) 0.27462(10)
O6 O 0.75964(17) 0.07331(14) 0.19532(9)
C41 C 0.60604(17) -0.08468(14) 0.34997(6)
C42 C 0.51658(14) -0.06195(15) 0.39221(9)
H47 H 0.44950 -0.01750 0.37980
C43 C 0.52531(17) -0.10429(18) 0.45262(8)
H48 H 0.46420 -0.08880 0.48150
C44 C 0.6235(2) -0.16935(17) 0.47079(7)
C45 C 0.71297(17) -0.19207(16) 0.42855(9)
H49 H 0.78010 -0.23650 0.44100
C46 C 0.70424(16) -0.14974(16) 0.36814(8)
H50 H 0.76540 -0.16530 0.33930
C47 C 0.8385(4) 0.1383(3) 0.44137(18)
C48 C 0.9642(4) 0.1333(4) 0.4302(2)
H51 H 1.00350 0.09110 0.46410
H52 H 0.97990 0.19760 0.42620
H53 H 0.99120 0.10800 0.39280
C49 C 0.7859(5) 0.1828(4) 0.4951(2)
H54 H 0.81100 0.13950 0.53230
H55 H 0.70290 0.19430 0.49520
H56 H 0.80960 0.24370 0.49300
C50 C 0.8184(5) 0.0336(3) 0.4543(2)
H57 H 0.85580 0.00020 0.42140
H58 H 0.73660 0.03500 0.45690
H59 H 0.85020 0.00000 0.49250
C51 C 0.5720(2) 0.09799(18) 0.02921(12)
C52 C 0.5525(3) 0.0976(2) -0.03027(14)
H60 H 0.60900 0.06250 -0.05450
C53 C 0.4536(3) 0.1468(2) -0.05413(17)
H61 H 0.44180 0.14710 -0.09510
C54 C 0.3717(3) 0.1957(2) -0.01938(19)
H62 H 0.30180 0.22830 -0.03600
C55 C 0.3880(3) 0.1988(2) 0.03972(19)
H63 H 0.33060 0.23430 0.06340
C56 C 0.4896(2) 0.1495(2) 0.06404(15)
H64 H 0.50230 0.15110 0.10460
C57 C 0.5918(2) -0.03758(18) 0.28601(13)
N6 N 0.6588(2) -0.07659(15) 0.2434(1)
H65 H 0.71080 -0.12820 0.25440
C58 C 0.6511(2) -0.03905(18) 0.18023(12)
H66 H 0.57020 -0.01460 0.17170
H67 H 0.68200 -0.09120 0.15680
C59 C 0.7164(2) 0.04162(17) 0.15962(12)
N7 N 0.72021(18) 0.07841(14) 0.10027(10)
C60 C 0.6803(2) 0.03955(18) 0.05352(12)
H68 H 0.66920 -0.02610 0.07040
H69 H 0.73970 0.03500 0.01980
C61 C 0.7673(2) 0.16418(17) 0.08074(13)
H70 H 0.75400 0.20220 0.11370
H71 H 0.72800 0.20400 0.04540
C62 C 0.8936(2) 0.13898(17) 0.06387(12)
H72 H 0.93090 0.08890 0.09590
H73 H 0.90620 0.11300 0.02570
C63 C 0.6350(4) -0.2172(3) 0.53755(17)
C64 C 0.5263(5) -0.1931(4) 0.57712(19)
H74 H 0.46700 -0.22040 0.56480
H75 H 0.50130 -0.12340 0.57260
H76 H 0.54070 -0.21990 0.61950
C65 C 0.6689(5) -0.3243(3) 0.5415(2)
H77 H 0.61140 -0.34710 0.52400
H78 H 0.67490 -0.35490 0.58400
H79 H 0.74260 -0.34050 0.51920
C66 C 0.7255(5) -0.1796(4) 0.5623(2)
H80 H 0.70020 -0.11060 0.56160
H81 H 0.79670 -0.19180 0.53730
H82 H 0.73760 -0.21230 0.60400
Pt1 Pt 0.879684(8) 0.677567(7) 0.171191(5)
Cl1 Cl 0.89763(6) 0.74373(5) 0.25437(3)
Cl2 Cl 0.87270(6) 0.53303(5) 0.23429(3)
Cl3 Cl 1.07380(5) 0.63121(5) 0.15751(3)
Cl4 Cl 0.68445(5) 0.71627(5) 0.18464(3)
Cl5 Cl 0.88618(6) 0.82324(4) 0.10993(3)
Cl6 Cl 0.86500(6) 0.61243(5) 0.08761(3)
N8 N 0.8669(3) 0.0654(2) -0.07268(15)
C67 C 0.8511(3) 0.1108(2) -0.11830(17)
C68 C 0.8333(4) 0.1666(3) -0.17857(17)
H83 H 0.90410 0.18580 -0.19620
H84 H 0.77370 0.22370 -0.17590
H85 H 0.81020 0.12770 -0.20410
C69 C 0.8707(6) 0.4227(5) 0.5028(2)
H86 H 0.84330 0.40170 0.54300
C70 C 0.9817(5) 0.3861(4) 0.4830(2)
H87 H 1.03010 0.34000 0.50970
C71 C 1.0218(3) 0.4167(4) 0.4242(2)
H88 H 1.09770 0.39170 0.41060
C72 C 0.9509(4) 0.4841(4) 0.38509(18)
H89 H 0.97830 0.50500 0.34490
C73 C 0.8398(4) 0.5207(3) 0.4049(3)
H90 H 0.79140 0.56670 0.37820
C74 C 0.7997(4) 0.4900(4) 0.4637(3)
H91 H 0.72390 0.51500 0.47720
O7 O 0.46168(17) 0.20353(13) 0.21731(10)
H92 H 0.48520 0.14960 0.23670
H93 H 0.40490 0.22950 0.23720
H94 H 0.51070 0.23620 0.21270
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 0.929 1_555 1_555
O1 C13 1.247 1_555 1_555
O2 C15 1.218 1_555 1_555
C1 C2 1.397 1_555 1_555
C2 H2 0.950 1_555 1_555
C3 C2 1.384 1_555 1_555
H3 C3 0.950 1_555 1_555
C4 C3 1.381 1_555 1_555
C5 C4 1.386 1_555 1_555
H4 C5 0.951 1_555 1_555
C6 C1 1.379 1_555 1_555
H5 C6 0.950 1_555 1_555
C7 H6 0.949 1_555 1_555
C8 C7 1.383 1_555 1_555
H7 C8 0.950 1_555 1_555
C9 C8 1.371 1_555 1_555
H8 C9 0.950 1_555 1_555
C10 C9 1.367 1_555 1_555
H9 C10 0.951 1_555 1_555
C11 C10 1.380 1_555 1_555
H10 C11 0.951 1_555 1_555
C12 C7 1.369 1_555 1_555
C13 C1 1.487 1_555 1_555
N2 C13 1.314 1_555 1_555
H11 N2 0.880 1_555 1_555
C14 N2 1.443 1_555 1_555
H12 C14 0.990 1_555 1_555
H13 C14 0.990 1_555 1_555
C15 C14 1.515 1_555 1_555
N3 C15 1.367 1_555 1_555
C16 C12 1.505 1_555 1_555
H14 C16 0.990 1_555 1_555
H15 C16 0.990 1_555 1_555
C17 N3 1.464 1_555 1_555
H16 C17 0.990 1_555 1_555
H17 C17 0.989 1_555 1_555
C18 N1 1.485 1_555 1_555
H18 C18 0.990 1_555 1_555
H19 C18 0.991 1_555 1_555
C19 C4 1.537 1_555 1_555
C20 C19 1.532 1_555 1_555
H20 C20 0.981 1_555 1_555
H21 C20 0.980 1_555 1_555
H22 C20 0.981 1_555 1_555
C21 C19 1.518 1_555 1_555
H23 C21 0.980 1_555 1_555
H24 C21 0.980 1_555 1_555
H25 C21 0.979 1_555 1_555
C22 C19 1.523 1_555 1_555
H26 C22 0.980 1_555 1_555
H27 C22 0.981 1_555 1_555
H28 C22 0.980 1_555 1_555
O3 C35 1.247 1_555 1_555
O4 C37 1.230 1_555 1_555
C23 C24 1.397 1_555 1_555
C24 H29 0.951 1_555 1_555
C25 C24 1.365 1_555 1_555
H30 C25 0.951 1_555 1_555
C26 C25 1.372 1_555 1_555
C27 C26 1.406 1_555 1_555
H31 C27 0.950 1_555 1_555
C28 C23 1.394 1_555 1_555
H32 C28 0.950 1_555 1_555
C29 C30 1.392 1_555 1_555
C30 H33 0.951 1_555 1_555
C31 C30 1.382 1_555 1_555
H34 C31 0.950 1_555 1_555
C32 C31 1.367 1_555 1_555
H35 C32 0.950 1_555 1_555
C33 C32 1.377 1_555 1_555
H36 C33 0.950 1_555 1_555
C34 C29 1.380 1_555 1_555
H37 C34 0.950 1_555 1_555
C35 C23 1.466 1_555 1_555
N4 C35 1.340 1_555 1_555
H38 N4 0.880 1_555 1_555
C36 N4 1.433 1_555 1_555
H39 C36 0.991 1_555 1_555
H40 C36 0.989 1_555 1_555
C37 C36 1.524 1_555 1_555
N5 C37 1.329 1_555 1_555
C38 C29 1.509 1_555 1_555
H41 C38 0.990 1_555 1_555
H42 C38 0.991 1_555 1_555
C39 N5 1.462 1_555 1_555
H43 C39 0.989 1_555 1_555
H44 C39 0.990 1_555 1_555
C40 N1 1.503 1_555 1_555
H45 C40 0.990 1_555 1_555
H46 C40 0.990 1_555 1_555
O5 C57 1.240 1_555 1_555
O6 C59 1.215 1_555 1_555
C41 C42 1.390 1_555 1_555
C42 H47 0.950 1_555 1_555
C43 C42 1.390 1_555 1_555
H48 C43 0.950 1_555 1_555
C44 C43 1.390 1_555 1_555
C45 C44 1.390 1_555 1_555
H49 C45 0.950 1_555 1_555
C46 C41 1.390 1_555 1_555
H50 C46 0.950 1_555 1_555
C47 C26 1.521 1_555 1_555
C48 C47 1.501 1_555 1_555
H51 C48 0.979 1_555 1_555
H52 C48 0.980 1_555 1_555
H53 C48 0.981 1_555 1_555
C49 C47 1.501 1_555 1_555
H54 C49 0.981 1_555 1_555
H55 C49 0.980 1_555 1_555
H56 C49 0.981 1_555 1_555
C50 C47 1.562 1_555 1_555
H57 C50 0.981 1_555 1_555
H58 C50 0.980 1_555 1_555
H59 C50 0.978 1_555 1_555
C51 C52 1.390 1_555 1_555
C52 H60 0.949 1_555 1_555
C53 C52 1.358 1_555 1_555
H61 C53 0.951 1_555 1_555
C54 C53 1.356 1_555 1_555
H62 C54 0.950 1_555 1_555
C55 C54 1.381 1_555 1_555
H63 C55 0.950 1_555 1_555
C56 C51 1.379 1_555 1_555
H64 C56 0.951 1_555 1_555
C57 C41 1.486 1_555 1_555
N6 C57 1.321 1_555 1_555
H65 N6 0.880 1_555 1_555
C58 N6 1.432 1_555 1_555
H66 C58 0.990 1_555 1_555
H67 C58 0.991 1_555 1_555
C59 C58 1.528 1_555 1_555
N7 C59 1.345 1_555 1_555
C60 C51 1.490 1_555 1_555
H68 C60 0.990 1_555 1_555
H69 C60 0.991 1_555 1_555
C61 N7 1.457 1_555 1_555
H70 C61 0.990 1_555 1_555
H71 C61 0.990 1_555 1_555
C62 N1 1.499 1_555 1_555
H72 C62 0.990 1_555 1_555
H73 C62 0.991 1_555 1_555
C63 C44 1.542 1_555 1_555
C64 C63 1.521 1_555 1_555
H74 C64 0.980 1_555 1_555
H75 C64 0.980 1_555 1_555
H76 C64 0.980 1_555 1_555
C65 C63 1.508 1_555 1_555
H77 C65 0.980 1_555 1_555
H78 C65 0.981 1_555 1_555
H79 C65 0.980 1_555 1_555
C66 C63 1.523 1_555 1_555
H80 C66 0.980 1_555 1_555
H81 C66 0.979 1_555 1_555
H82 C66 0.981 1_555 1_555
Pt1 Cl1 2.319 1_555 1_555
Cl2 Pt1 2.315 1_555 1_555
Cl3 Pt1 2.298 1_555 1_555
Cl4 Pt1 2.303 1_555 1_555
Cl5 Pt1 2.309 1_555 1_555
Cl6 Pt1 2.308 1_555 1_555
N8 C67 1.122 1_555 1_555
C67 C68 1.456 1_555 1_555
C68 H83 0.979 1_555 1_555
H84 C68 0.979 1_555 1_555
H85 C68 0.980 1_555 1_555
C69 H86 0.949 1_555 1_555
C70 C69 1.390 1_555 1_555
H87 C70 0.950 1_555 1_555
C71 C70 1.389 1_555 1_555
H88 C71 0.951 1_555 1_555
C72 C71 1.391 1_555 1_555
H89 C72 0.949 1_555 1_555
C73 C72 1.391 1_555 1_555
H90 C73 0.949 1_555 1_555
C74 C69 1.391 1_555 1_555
H91 C74 0.949 1_555 1_555
O7 H92 0.827 1_555 1_555
H93 O7 0.837 1_555 1_555
H94 O7 0.824 1_555 1_555
C5 C6 1.382 1_555 1_555
C11 C12 1.393 1_555 1_555
N3 C16 1.466 1_555 1_555
C17 C18 1.507 1_555 1_555
C27 C28 1.363 1_555 1_555
C33 C34 1.387 1_555 1_555
N5 C38 1.457 1_555 1_555
C39 C40 1.523 1_555 1_555
C45 C46 1.390 1_555 1_555
C55 C56 1.389 1_555 1_555
N7 C60 1.458 1_555 1_555
C61 C62 1.514 1_555 1_555
C73 C74 1.389 1_555 1_555
#END

data_CSD_CIF_ZATLAJ03
_audit_creation_date 2012-07-02
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ZATLAJ03
_database_code_depnum_ccdc_archive 'CCDC 878711'
_chemical_formula_sum 'C6 H12.5 N2 O6 S1.25'
_chemical_formula_moiety
;
C6 H10 N2 2+,0.25(H3 O1 1+),0.25(H1 O4 S1 1-),O4 S1 2-,0.75(H2 O1)
;
_journal_coden_Cambridge 1147
_journal_volume 11
_journal_year 2011
_journal_page_first 4904
_journal_name_full 'Cryst.Growth Des. '
loop_
_publ_author_name
"K.M.Anderson"
"A.E.Goeta"
"J.E.Martin"
"S.A.Mason"
"G.J.McIntyre"
"B.C.R.Sansam"
"C.Wilkinson"
"J.W.Steed"
_chemical_name_systematic
;
Benzene-1,2-diaminium oxonium hydrogen sulfate sulfate hydrate
;
_cell_volume   4002.374
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.651
_exptl_crystal_description 'plate'
_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'
_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 7.5816(3)
_cell_length_b 27.5580(12)
_cell_length_c 19.1638(8)
_cell_angle_alpha 90
_cell_angle_beta 91.615(1)
_cell_angle_gamma 90
_cell_formula_units_Z 16
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
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 0.31669(10) 0.87345(3) 0.94206(4)
S2 S 0.82316(10) 0.86921(3) 0.77275(4)
S3 S 0.39525(10) 0.77292(3) 0.19053(4)
S4 S 0.93170(9) 0.77584(3) 1.02467(4)
S5 S 0.29444(11) 0.60359(3) 0.16964(4)
S6 S 0.2886(1) 0.87162(3) 0.44106(4)
S7 S 0.82362(10) 0.87432(3) 0.27461(4)
S8 S 0.41442(9) 0.77429(3) 0.69336(4)
S9 S 0.90139(10) 0.77340(3) 0.52358(4)
S10 S 0.27772(11) 0.60472(3) 0.66015(5)
O1 O 0.4359(3) 0.85232(8) 0.99683(11)
O2 O 0.9073(4) 0.63696(11) 1.03676(14)
H1 H 0.916(7) 0.6633(19) 1.040(3)
H2 H 1.002(5) 0.6297(13) 1.0623(19)
O3 O 0.4144(3) 0.91396(8) 0.90789(12)
O4 O 0.0185(4) 1.00470(11) 0.79987(18)
H3 H -0.045(6) 1.0195(17) 0.788(2)
H4 H -0.024(6) 0.9766(17) 0.796(2)
O5 O 0.1553(3) 0.89224(8) 0.97264(11)
O6 O 0.3515(4) 1.07966(11) 0.94948(16)
H5 H 0.420(8) 1.089(2) 0.923(3)
H6 H 0.269(8) 1.110(2) 0.953(3)
H7 H 0.320(13) 1.045(4) 0.924(5)
O7 O 0.2773(3) 0.83601(8) 0.88903(11)
O8 O 0.2408(4) 1.00171(11) 0.90863(17)
H8 H 0.186(6) 1.0055(17) 0.876(2)
H9 H 0.284(5) 0.9742(17) 0.913(2)
O9 O 0.9271(3) 0.90893(8) 0.80689(11)
O10 O 0.8673(4) 0.63777(10) 0.53351(15)
H10 H 0.871(16) 0.659(4) 0.504(6)
H11 H 0.962(6) 0.6316(15) 0.557(2)
O11 O 0.9339(3) 0.84658(8) 0.71891(11)
O12 O 0.0089(4) 1.00574(11) 0.28742(16)
H12 H -0.043(5) 1.0280(15) 0.275(2)
H13 H -0.033(4) 0.9766(13) 0.2882(16)
O13 O 0.6602(3) 0.88821(9) 0.74082(11)
O14 O 0.3569(4) 1.07008(11) 0.45401(15)
H14 H 0.430(6) 1.0734(17) 0.437(2)
H15 H 0.273(8) 1.106(2) 0.459(3)
H16 H 0.248(14) 1.033(4) 0.412(5)
O15 O 0.7862(3) 0.83249(8) 0.82630(11)
O16 O 0.2062(4) 1.00140(11) 0.40033(16)
H17 H 0.143(9) 1.006(2) 0.341(3)
H18 H 0.244(5) 0.9766(16) 0.407(2)
O17 O 0.2536(3) 0.78572(9) 0.23800(11)
O18 O 0.5558(3) 0.76085(9) 0.23130(11)
O19 O 0.4306(3) 0.81350(8) 0.14278(11)
O20 O 0.3382(4) 0.73052(9) 0.14781(12)
O21 O 0.9722(3) 0.81215(8) 1.07913(11)
O22 O 0.8063(3) 0.79766(8) 0.97265(12)
O23 O 1.0912(3) 0.75914(8) 0.99118(11)
O24 O 0.8398(3) 0.73430(8) 1.05822(11)
O25 O 0.4814(3) 0.60980(12) 0.15544(16)
O26 O 0.1904(3) 0.59729(10) 0.10624(12)
O27 O 0.2373(3) 0.65153(9) 0.20482(13)
O28 O 0.2630(4) 0.5668(1) 0.22145(14)
O29 O 0.4184(3) 0.85243(8) 0.49379(11)
O30 O 0.3724(3) 0.91403(8) 0.40594(12)
O31 O 0.1262(3) 0.88657(8) 0.47455(11)
O32 O 0.2548(3) 0.83383(8) 0.38774(11)
O33 O 0.8660(4) 0.91744(9) 0.31730(13)
O34 O 0.9725(3) 0.86345(9) 0.22917(12)
O35 O 0.6649(3) 0.88320(9) 0.23042(11)
O36 O 0.7913(3) 0.83313(8) 0.32150(12)
O37 O 0.3016(3) 0.79591(8) 0.74737(11)
O38 O 0.5795(3) 0.75661(8) 0.72446(11)
O39 O 0.4454(3) 0.81105(8) 0.63894(11)
O40 O 0.3141(3) 0.73318(8) 0.66035(12)
O41 O 0.9492(3) 0.80941(8) 0.57772(11)
O42 O 0.7886(3) 0.79727(8) 0.46884(12)
O43 O 1.0583(3) 0.75209(9) 0.49294(11)
O44 O 0.7939(3) 0.73448(8) 0.55680(12)
O45 O 0.1315(4) 0.63233(12) 0.62971(15)
O46 O 0.3492(4) 0.57201(12) 0.60868(18)
O47 O 0.4269(3) 0.6427(1) 0.67529(15)
O48 O 0.2388(4) 0.58018(11) 0.72386(14)
N1 N 0.6921(3) 0.87826(9) 0.59462(13)
H19 H 0.77690 0.85520 0.59030
H20 H 0.59630 0.87030 0.56730
H21 H 0.66010 0.88000 0.64000
N2 N 0.7510(3) 0.89848(10) 0.44839(13)
H22 H 0.63310 0.89750 0.43820
H23 H 0.78740 0.86890 0.46420
H24 H 0.81010 0.90630 0.40930
N3 N 0.2859(3) 0.89681(9) 0.76683(13)
H25 H 0.31090 0.86680 0.75010
H26 H 0.17090 0.89790 0.77910
H27 H 0.35670 0.90310 0.80490
N4 N 0.1859(3) 0.87875(9) 0.62252(13)
H28 H 0.09310 0.87220 0.65010
H29 H 0.26760 0.85470 0.62710
H30 H 0.14740 0.88070 0.57720
N5 N 1.0436(3) 0.76511(10) 0.84251(13)
H31 H 1.07720 0.76390 0.88840
H32 H 0.96040 0.78860 0.83600
H33 H 1.13890 0.77200 0.81650
N6 N 0.9507(3) 0.74472(10) 0.69682(14)
H34 H 0.87970 0.73800 0.65900
H35 H 1.06560 0.74340 0.68440
H36 H 0.92580 0.77490 0.71300
N7 N 0.4695(3) 0.75124(10) 1.01867(13)
H37 H 0.58650 0.75250 1.03050
H38 H 0.40700 0.74410 1.05720
H39 H 0.43390 0.78050 1.00120
N8 N 0.5422(3) 0.76863(10) 0.87310(13)
H40 H 0.63710 0.77690 0.90070
H41 H 0.45680 0.79160 0.87670
H42 H 0.57530 0.76650 0.82790
N9 N 0.7089(3) 0.87880(9) 0.08968(13)
H43 H 0.79430 0.85610 0.08350
H44 H 0.61110 0.87080 0.06360
H45 H 0.68120 0.87990 0.13550
N10 N 0.7761(3) 0.89909(10) -0.05612(13)
H46 H 0.66170 0.89970 -0.07180
H47 H 0.80140 0.86940 -0.03760
H48 H 0.84830 0.90500 -0.09230
N11 N 0.3186(3) 0.89446(10) 0.26098(13)
H49 H 0.33350 0.90500 0.30580
H50 H 0.40300 0.87210 0.25160
H51 H 0.21000 0.88070 0.25530
N12 N 0.1957(3) 0.88573(9) 0.11892(13)
H52 H 0.16150 0.88900 0.07330
H53 H 0.09990 0.87900 0.14480
H54 H 0.27520 0.86110 0.12330
N13 N 1.0279(3) 0.76128(9) 0.34652(13)
H55 H 1.05600 0.75820 0.39280
H56 H 0.94670 0.78530 0.34040
H57 H 1.12670 0.76880 0.32290
N14 N 0.9039(4) 0.75282(10) 0.20347(14)
H58 H 1.00920 0.76830 0.20970
H59 H 0.81450 0.77370 0.21270
H60 H 0.89230 0.74230 0.15860
N15 N 0.5245(3) 0.76923(9) 0.37476(13)
H61 H 0.55710 0.76750 0.32950
H62 H 0.61890 0.77820 0.40210
H63 H 0.43670 0.79150 0.37870
N16 N 0.4403(3) 0.7513(1) 0.51954(13)
H64 H 0.55410 0.75160 0.53600
H65 H 0.36710 0.74510 0.55530
H66 H 0.41320 0.78070 0.50040
C1 C 0.7612(4) 0.92548(12) 0.57264(16)
C2 C 0.7868(4) 0.93509(11) 0.50234(16)
C3 C 0.8474(4) 0.98032(12) 0.48204(17)
H67 H 0.86200 0.98730 0.43400
C4 C 0.8864(5) 1.01505(13) 0.53193(18)
H68 H 0.92980 1.04580 0.51800
C5 C 0.8630(5) 1.00559(13) 0.60231(18)
H69 H 0.88970 1.02980 0.63630
C6 C 0.8006(4) 0.96069(12) 0.62248(18)
H70 H 0.78460 0.95400 0.67050
C7 C 0.3167(4) 0.93305(11) 0.71294(17)
C8 C 0.2661(4) 0.92528(12) 0.64381(16)
C9 C 0.2903(4) 0.96129(12) 0.59442(17)
H71 H 0.25330 0.95600 0.54720
C10 C 0.3676(4) 1.00461(13) 0.61371(17)
H72 H 0.38480 1.02920 0.57980
C11 C 0.4209(5) 1.01235(13) 0.68313(18)
H73 H 0.47450 1.04220 0.69650
C12 C 0.3956(4) 0.97661(12) 0.73242(18)
H74 H 0.43220 0.98190 0.77960
C13 C 0.9698(4) 0.71803(12) 0.82097(17)
C14 C 0.9201(4) 0.70892(12) 0.75168(16)
C15 C 0.8473(4) 0.66487(12) 0.73334(18)
H75 H 0.81020 0.65900 0.68630
C16 C 0.8279(4) 0.62908(13) 0.78313(18)
H76 H 0.78110 0.59830 0.76990
C17 C 0.8766(4) 0.63793(13) 0.85227(18)
H77 H 0.86200 0.61340 0.88650
C18 C 0.9467(4) 0.68258(12) 0.87128(18)
H78 H 0.97880 0.68890 0.91870
C19 C 0.4392(4) 0.71375(11) 0.96592(16)
C20 C 0.4739(4) 0.72203(11) 0.89546(17)
C21 C 0.4435(4) 0.68545(12) 0.84646(17)
H79 H 0.46570 0.69110 0.79860
C22 C 0.3803(4) 0.64069(12) 0.86799(18)
H80 H 0.35830 0.61570 0.83480
C23 C 0.3496(4) 0.63263(12) 0.93829(17)
H81 H 0.30800 0.60190 0.95300
C24 C 0.3789(4) 0.66891(12) 0.98693(17)
H82 H 0.35760 0.66310 1.03480
C25 C 0.7735(4) 0.92655(11) 0.06774(16)
C26 C 0.8032(4) 0.93628(11) -0.00256(16)
C27 C 0.8593(4) 0.98192(12) -0.02215(17)
H83 H 0.87780 0.98880 -0.07000
C28 C 0.8884(4) 1.01723(12) 0.02738(18)
H84 H 0.92730 1.04850 0.01360
C29 C 0.8614(5) 1.00764(12) 0.09761(18)
H85 H 0.88270 1.03220 0.13170
C30 C 0.8032(4) 0.96214(12) 0.11761(17)
H86 H 0.78370 0.95540 0.16540
C31 C 0.3335(4) 0.93547(11) 0.21346(16)
C32 C 0.2771(4) 0.93101(12) 0.14372(17)
C33 C 0.2969(4) 0.96926(13) 0.09820(17)
H87 H 0.25650 0.96650 0.05100
C34 C 0.3759(5) 1.01159(13) 0.12190(19)
H88 H 0.39100 1.03790 0.09060
C35 C 0.4332(5) 1.01602(13) 0.19065(18)
H89 H 0.48630 1.04540 0.20650
C36 C 0.4134(4) 0.97774(12) 0.23635(18)
H90 H 0.45470 0.98050 0.28340
C37 C 0.9545(4) 0.71548(12) 0.31995(16)
C38 C 0.8969(4) 0.71143(12) 0.25063(16)
C39 C 0.8282(4) 0.66775(12) 0.22608(18)
H91 H 0.78770 0.66490 0.17890
C40 C 0.8188(5) 0.62823(13) 0.27088(19)
H92 H 0.77300 0.59820 0.25410
C41 C 0.8760(5) 0.63247(13) 0.33998(19)
H93 H 0.86950 0.60540 0.37050
C42 C 0.9425(4) 0.67618(13) 0.36434(18)
H94 H 0.98010 0.67920 0.41180
C43 C 0.4620(4) 0.72205(12) 0.39699(16)
C44 C 0.4188(4) 0.71367(11) 0.46654(16)
C45 C 0.3624(4) 0.66837(12) 0.48695(17)
H95 H 0.33470 0.66260 0.53430
C46 C 0.3461(4) 0.63111(12) 0.43829(18)
H96 H 0.30750 0.59990 0.45250
C47 C 0.3861(4) 0.63919(12) 0.36896(17)
H97 H 0.37380 0.61370 0.33570
C48 C 0.4438(4) 0.68456(12) 0.34850(18)
H98 H 0.47130 0.69020 0.30110
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 1.485 1_555 1_555
S2 O9 1.489 1_555 1_555
S3 O17 1.470 1_555 1_555
S4 O21 1.472 1_555 1_555
S5 O25 1.461 1_555 1_555
S6 O29 1.488 1_555 1_555
S7 O33 1.473 1_555 1_555
S8 O37 1.486 1_555 1_555
S9 O41 1.474 1_555 1_555
S10 O45 1.453 1_555 1_555
O2 H1 0.731 1_555 1_555
H2 O2 0.880 1_555 1_555
O3 S1 1.500 1_555 1_555
O4 H3 0.666 1_555 1_555
H4 O4 0.841 1_555 1_555
O5 S1 1.466 1_555 1_555
O6 H5 0.780 1_555 1_555
H6 O6 1.047 1_555 1_555
H7 O6 1.096 1_555 1_555
O7 S1 1.473 1_555 1_555
O8 H8 0.748 1_555 1_555
H9 O8 0.829 1_555 1_555
O10 H10 0.815 1_555 1_555
H11 O10 0.854 1_555 1_555
O11 S2 1.486 1_555 1_555
O12 H12 0.763 1_555 1_555
H13 O12 0.864 1_555 1_555
O13 S2 1.460 1_555 1_555
O14 H14 0.657 1_555 1_555
H15 O14 1.182 1_555 1_555
H16 O16 0.951 1_555 1_555
O15 S2 1.474 1_555 1_555
O16 H17 1.228 1_555 1_555
H18 O16 0.751 1_555 1_555
O18 S3 1.466 1_555 1_555
O19 S3 1.474 1_555 1_555
O20 S3 1.484 1_555 1_555
O22 S4 1.485 1_555 1_555
O23 S4 1.459 1_555 1_555
O24 S4 1.495 1_555 1_555
O26 S5 1.440 1_555 1_555
O27 S5 1.550 1_555 1_555
O28 S5 1.444 1_555 1_555
O30 S6 1.499 1_555 1_555
O31 S6 1.464 1_555 1_555
O32 S6 1.476 1_555 1_555
O34 S7 1.476 1_555 1_555
O35 S7 1.472 1_555 1_555
O36 S7 1.473 1_555 1_555
O38 S8 1.455 1_555 1_555
O39 S8 1.477 1_555 1_555
O40 S8 1.495 1_555 1_555
O42 S9 1.488 1_555 1_555
O43 S9 1.464 1_555 1_555
O44 S9 1.500 1_555 1_555
O46 S10 1.452 1_555 1_555
O47 S10 1.562 1_555 1_555
O48 S10 1.434 1_555 1_555
N1 H19 0.909 1_555 1_555
H20 N1 0.910 1_555 1_555
H21 N1 0.911 1_555 1_555
N2 H22 0.910 1_555 1_555
H23 N2 0.910 1_555 1_555
H24 N2 0.910 1_555 1_555
N3 H25 0.909 1_555 1_555
H26 N3 0.910 1_555 1_555
H27 N3 0.910 1_555 1_555
N4 H28 0.910 1_555 1_555
H29 N4 0.910 1_555 1_555
H30 N4 0.910 1_555 1_555
N5 H31 0.909 1_555 1_555
H32 N5 0.910 1_555 1_555
H33 N5 0.909 1_555 1_555
N6 H34 0.910 1_555 1_555
H35 N6 0.910 1_555 1_555
H36 N6 0.909 1_555 1_555
N7 H37 0.910 1_555 1_555
H38 N7 0.910 1_555 1_555
H39 N7 0.911 1_555 1_555
N8 H40 0.910 1_555 1_555
H41 N8 0.910 1_555 1_555
H42 N8 0.910 1_555 1_555
N9 H43 0.910 1_555 1_555
H44 N9 0.910 1_555 1_555
H45 N9 0.909 1_555 1_555
N10 H46 0.910 1_555 1_555
H47 N10 0.910 1_555 1_555
H48 N10 0.910 1_555 1_555
N11 H49 0.911 1_555 1_555
H50 N11 0.910 1_555 1_555
H51 N11 0.910 1_555 1_555
N12 H52 0.909 1_555 1_555
H53 N12 0.910 1_555 1_555
H54 N12 0.910 1_555 1_555
N13 H55 0.910 1_555 1_555
H56 N13 0.909 1_555 1_555
H57 N13 0.910 1_555 1_555
N14 H58 0.910 1_555 1_555
H59 N14 0.910 1_555 1_555
H60 N14 0.909 1_555 1_555
N15 H61 0.910 1_555 1_555
H62 N15 0.909 1_555 1_555
H63 N15 0.910 1_555 1_555
N16 H64 0.910 1_555 1_555
H65 N16 0.910 1_555 1_555
H66 N16 0.910 1_555 1_555
C1 N1 1.469 1_555 1_555
C2 N2 1.464 1_555 1_555
C3 C2 1.388 1_555 1_555
H67 C3 0.950 1_555 1_555
C4 C3 1.379 1_555 1_555
H68 C4 0.950 1_555 1_555
C5 C4 1.390 1_555 1_555
H69 C5 0.950 1_555 1_555
C6 C1 1.388 1_555 1_555
H70 C6 0.950 1_555 1_555
C7 N3 1.460 1_555 1_555
C8 N4 1.472 1_555 1_555
C9 C8 1.387 1_555 1_555
H71 C9 0.951 1_555 1_555
C10 C9 1.376 1_555 1_555
H72 C10 0.950 1_555 1_555
C11 C10 1.396 1_555 1_555
H73 C11 0.950 1_555 1_555
C12 C7 1.388 1_555 1_555
H74 C12 0.950 1_555 1_555
C13 N5 1.468 1_555 1_555
C14 N6 1.465 1_555 1_555
C15 C14 1.375 1_555 1_555
H75 C15 0.951 1_555 1_555
C16 C15 1.383 1_555 1_555
H76 C16 0.951 1_555 1_555
C17 C16 1.387 1_555 1_555
H77 C17 0.951 1_555 1_555
C18 C13 1.387 1_555 1_555
H78 C18 0.950 1_555 1_555
C19 N7 1.459 1_555 1_555
C20 N8 1.454 1_555 1_555
C21 C20 1.392 1_555 1_555
H79 C21 0.950 1_555 1_555
C22 C21 1.390 1_555 1_555
H80 C22 0.949 1_555 1_555
C23 C22 1.391 1_555 1_555
H81 C23 0.949 1_555 1_555
C24 C19 1.381 1_555 1_555
H82 C24 0.950 1_555 1_555
C25 N9 1.470 1_555 1_555
C26 N10 1.461 1_555 1_555
C27 C26 1.383 1_555 1_555
H83 C27 0.951 1_555 1_555
C28 C27 1.373 1_555 1_555
H84 C28 0.951 1_555 1_555
C29 C28 1.392 1_555 1_555
H85 C29 0.951 1_555 1_555
C30 C25 1.383 1_555 1_555
H86 C30 0.950 1_555 1_555
C31 N11 1.458 1_555 1_555
C32 N12 1.465 1_555 1_555
C33 C32 1.379 1_555 1_555
H87 C33 0.950 1_555 1_555
C34 C33 1.382 1_555 1_555
H88 C34 0.950 1_555 1_555
C35 C34 1.381 1_555 1_555
H89 C35 0.950 1_555 1_555
C36 C31 1.379 1_555 1_555
H90 C36 0.949 1_555 1_555
C37 N13 1.465 1_555 1_555
C38 N14 1.457 1_555 1_555
C39 C38 1.388 1_555 1_555
H91 C39 0.950 1_555 1_555
C40 C39 1.390 1_555 1_555
H92 C40 0.950 1_555 1_555
C41 C40 1.387 1_555 1_555
H93 C41 0.950 1_555 1_555
C42 C37 1.382 1_555 1_555
H94 C42 0.949 1_555 1_555
C43 N15 1.452 1_555 1_555
C44 N16 1.457 1_555 1_555
C45 C44 1.380 1_555 1_555
H95 C45 0.951 1_555 1_555
C46 C45 1.390 1_555 1_555
H96 C46 0.951 1_555 1_555
C47 C46 1.389 1_555 1_555
H97 C47 0.951 1_555 1_555
C48 C43 1.394 1_555 1_555
H98 C48 0.950 1_555 1_555
C1 C2 1.392 1_555 1_555
C5 C6 1.384 1_555 1_555
C7 C8 1.385 1_555 1_555
C11 C12 1.382 1_555 1_555
C13 C14 1.393 1_555 1_555
C17 C18 1.385 1_555 1_555
C19 C20 1.402 1_555 1_555
C23 C24 1.381 1_555 1_555
C25 C26 1.398 1_555 1_555
C29 C30 1.387 1_555 1_555
C31 C32 1.397 1_555 1_555
C35 C36 1.382 1_555 1_555
C37 C38 1.391 1_555 1_555
C41 C42 1.382 1_555 1_555
C43 C44 1.401 1_555 1_555
C47 C48 1.385 1_555 1_555
#END

data_CSD_CIF_ZIVZIP
_audit_creation_date 2014-01-13
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ZIVZIP
_database_code_depnum_ccdc_archive 'CCDC 977087'
_chemical_formula_sum 'C12 H13 N1 O8 S1'
_chemical_formula_moiety
;
C12 H6 N1 O5 S1 1-,H5 O2 1+,H2 O1
;
_journal_coden_Cambridge 1078
_journal_year 2013
_journal_name_full 'CSD Communication(Private Communication) '
loop_
_publ_author_name
"S.McWhorter"
"F.R.Fronczek"
_chemical_name_systematic
;
hydronium 1,3-dioxo-2,3-dihydro-1H-benzo[f]isoindole-5-sulfonate monohydrate
;
_cell_volume    678.239
_exptl_crystal_colour 'pale yellow'
_exptl_crystal_density_diffrn 1.622
_exptl_special_details
;
contribution from Department of Chemistry, Louisiana State University, Baton 
Rouge, LA 70803, USA
;
_exptl_crystal_description 'needle'
_exptl_crystal_preparation 'water'
_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 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 7.5148(11)
_cell_length_b 9.5363(7)
_cell_length_c 10.2513(12)
_cell_angle_alpha 77.706(8)
_cell_angle_beta 70.89(1)
_cell_angle_gamma 86.056(9)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
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 0.41993(3) 0.80363(3) 0.74767(3)
O1 O 0.58203(12) 0.87819(10) 0.74894(10)
O2 O 0.35857(14) 0.86321(10) 0.62717(9)
O3 O 0.26704(11) 0.79235(9) 0.88163(8)
O4 O 1.07514(14) 0.4147(1) 0.16216(10)
O5 O 0.86904(14) 0.87704(9) 0.16911(9)
N1 N 0.99350(14) 0.65422(11) 0.13312(10)
H1 H 1.071(3) 0.681(2) 0.037(2)
C1 C 0.49682(14) 0.62565(11) 0.73282(10)
C2 C 0.43536(15) 0.51782(12) 0.85005(11)
H2 H 0.34920 0.53930 0.93460
C3 C 0.49916(16) 0.37540(12) 0.84594(11)
H3 H 0.45620 0.30180 0.92770
C4 C 0.62270(16) 0.34315(12) 0.72441(11)
H4 H 0.66560 0.24730 0.72270
C5 C 0.81207(15) 0.41468(11) 0.47434(11)
H5 H 0.85550 0.31900 0.47240
C6 C 0.86752(14) 0.52040(11) 0.35635(11)
C7 C 0.80604(14) 0.66332(11) 0.35848(10)
C8 C 0.68896(15) 0.70444(11) 0.47745(11)
H6 H 0.65140 0.80170 0.47660
C9 C 0.62475(14) 0.59695(11) 0.60299(10)
C10 C 0.68725(14) 0.45162(11) 0.60051(11)
C11 C 0.99085(16) 0.51558(12) 0.21013(11)
C12 C 0.88745(15) 0.75051(12) 0.21369(11)
O6 O 0.92363(13) 0.89056(10) 0.80383(11)
H7 H 1.021(2) 0.901(2) 0.821(2)
H8 H 0.915(3) 0.8034(15) 0.808(2)
O7 O 0.84050(14) 1.04337(10) 0.54119(11)
H9 H 0.770(3) 0.986(2) 0.6096(19)
H10 H 0.790(3) 1.063(2) 0.4784(19)
H11 H 1.00000 1.00000 0.50000
O8 O 0.33808(13) 0.95755(10) 0.05146(10)
H12 H 0.297(3) 0.924(2) 0.0004(19)
H13 H 0.261(3) 1.0160(19) 0.088(2)
H14 H 0.50000 1.00000 0.00000
O7A O 1.15950(14) 0.95663(10) 0.45881(11)
H9A H 1.230(3) 1.014(2) 0.3904(19)
H10A H 1.210(3) 0.937(2) 0.5216(19)
O8A O 0.66192(13) 1.04245(10) -0.05146(10)
H12A H 0.703(3) 1.076(2) -0.0004(19)
H13A H 0.739(3) 0.9840(19) -0.088(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 O1 1.457 1_555 1_555
O2 S1 1.449 1_555 1_555
O3 S1 1.462 1_555 1_555
O4 C11 1.217 1_555 1_555
O5 C12 1.211 1_555 1_555
N1 H1 0.955 1_555 1_555
C1 S1 1.776 1_555 1_555
C2 C1 1.375 1_555 1_555
H2 C2 0.950 1_555 1_555
C3 C2 1.413 1_555 1_555
H3 C3 0.950 1_555 1_555
C4 C3 1.369 1_555 1_555
H4 C4 0.950 1_555 1_555
C5 H5 0.950 1_555 1_555
C6 C5 1.364 1_555 1_555
C7 C6 1.411 1_555 1_555
C8 C7 1.367 1_555 1_555
H6 C8 0.950 1_555 1_555
C9 C1 1.432 1_555 1_555
C10 C4 1.423 1_555 1_555
C11 N1 1.386 1_555 1_555
C12 N1 1.397 1_555 1_555
O6 H7 0.823 1_555 1_555
H8 O6 0.829 1_555 1_555
O7 H9 0.840 1_555 1_555
H10 O7 0.832 1_555 1_555
H11 O7 1.209 1_555 1_555
O8 H12 0.814 1_555 1_555
H13 O8 0.830 1_555 1_555
H14 O8 1.216 1_555 1_555
O7A H11 1.209 1_555 1_555
H9A O7A 0.840 1_555 1_555
H10A O7A 0.832 1_555 1_555
O8A H14 1.216 1_555 1_555
H12A O8A 0.814 1_555 1_555
H13A O8A 0.830 1_555 1_555
C5 C10 1.425 1_555 1_555
C6 C11 1.491 1_555 1_555
C7 C12 1.489 1_555 1_555
C8 C9 1.428 1_555 1_555
C9 C10 1.435 1_555 1_555
#END

data_CSD_CIF_XAHGAR
_audit_creation_date 2016-01-15
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD XAHGAR
_database_code_depnum_ccdc_archive 'CCDC 1003906'
_chemical_formula_sum 'C12 H20 O13 S2'
_chemical_formula_moiety
;
C12 H8 O8 S2 2-,2(H3 O1 1+),3(H2 O1)
;
_journal_coden_Cambridge 1290
_journal_year 2015
_journal_page_first 2254
_journal_name_full 'Eur.J.Inorg.Chem. '
loop_
_publ_author_name
"Yi-Zhe Yu"
"Ya-Nan Li"
"Zhao-Peng Deng"
"Zhi-Biao Zhu"
"Li-Hua Huo"
"Shan Gao"
_chemical_name_systematic
;
dioxonium 4,4'-dihydroxybiphenyl-3,3'-disulfonate trihydrate
;
_cell_volume   1784.355
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.624
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 295
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.04
_refine_ls_wR_factor_gt 0.04
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P c a 21'
_symmetry_Int_Tables_number 29
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,y,1/2+z
4 1/2+x,-y,z
_cell_length_a 11.3207(6)
_cell_length_b 6.9514(5)
_cell_length_c 22.6744(12)
_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
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 -0.02253(8) 0.69487(16) 0.56337(4)
S2 S -0.54869(7) 0.65280(15) 0.25784(4)
O1 O -0.1315(2) 0.6575(6) 0.59516(13)
O2 O 0.0581(2) 0.5326(5) 0.56610(14)
O3 O 0.0348(3) 0.8710(5) 0.58022(14)
O4 O 0.1370(2) 0.7395(5) 0.46086(14)
H1 H 0.173(4) 0.751(8) 0.4284(13)
O5 O -0.4641(2) 0.5189(5) 0.23382(14)
O6 O -0.5491(2) 0.8364(5) 0.22652(15)
O7 O -0.6694(2) 0.5748(4) 0.26088(13)
O8 O -0.7116(2) 0.7442(5) 0.36423(12)
H2 H -0.727(5) 0.716(7) 0.3282(9)
C1 C -0.0647(3) 0.7186(5) 0.48899(15)
C2 C 0.0206(3) 0.7408(6) 0.44539(16)
C3 C -0.0162(4) 0.7680(6) 0.38753(17)
H3 H 0.04010 0.78510 0.35810
C4 C -0.1338(3) 0.7700(6) 0.37279(17)
H4 H -0.15590 0.78800 0.33370
C5 C -0.2213(3) 0.7454(6) 0.41615(17)
C6 C -0.1832(3) 0.7197(6) 0.47424(17)
H5 H -0.23910 0.70290 0.50380
C7 C -0.5083(3) 0.7013(5) 0.33131(16)
C8 C -0.5921(3) 0.7416(6) 0.37503(17)
C9 C -0.5539(3) 0.7799(7) 0.43174(17)
H6 H -0.60870 0.80370 0.46140
C10 C -0.4347(3) 0.7828(6) 0.44449(16)
H7 H -0.41070 0.81110 0.48270
C11 C -0.3488(3) 0.7445(6) 0.40168(17)
C12 C -0.3883(3) 0.7041(6) 0.34506(16)
H8 H -0.33350 0.67830 0.31560
O9 O 0.0533(3) 1.2183(5) 0.62964(16)
H9 H 0.056(4) 1.137(7) 0.6015(19)
H10 H 0.1234(19) 1.244(8) 0.641(2)
O10 O -0.2538(2) 1.1189(5) 0.66106(15)
H11 H -0.251(3) 1.002(3) 0.6502(18)
H12 H -0.205(3) 1.132(6) 0.6901(14)
H13 H -0.3226(16) 1.145(6) 0.6744(19)
O11 O -0.2059(2) 1.2800(6) 0.56686(17)
H14 H -0.220(5) 1.218(7) 0.5986(13)
H15 H -0.184(4) 1.394(3) 0.575(2)
H16 H -0.267(3) 1.283(7) 0.5454(19)
O12 O -0.1079(3) 1.1413(5) 0.74299(15)
H17 H -0.058(3) 1.056(4) 0.735(3)
H18 H -0.079(4) 1.253(3) 0.742(3)
O13 O -0.2720(3) 0.7154(5) 0.68947(15)
H19 H -0.210(3) 0.706(7) 0.670(2)
H20 H -0.281(4) 0.622(5) 0.7129(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
S1 O1 1.452 1_555 1_555
S2 O5 1.442 1_555 1_555
O2 S1 1.452 1_555 1_555
O3 S1 1.437 1_555 1_555
O4 H1 0.845 1_555 1_555
O6 S2 1.461 1_555 1_555
O7 S2 1.472 1_555 1_555
O8 H2 0.858 1_555 1_555
C1 S1 1.761 1_555 1_555
C2 O4 1.364 1_555 1_555
C3 C2 1.389 1_555 1_555
H3 C3 0.930 1_555 1_555
C4 C3 1.373 1_555 1_555
H4 C4 0.929 1_555 1_555
C5 C4 1.406 1_555 1_555
C6 C1 1.383 1_555 1_555
H5 C6 0.929 1_555 1_555
C7 S2 1.760 1_555 1_555
C8 O8 1.375 1_555 1_555
C9 C8 1.383 1_555 1_555
H6 C9 0.930 1_555 1_555
C10 C9 1.380 1_555 1_555
H7 C10 0.929 1_555 1_555
C11 C5 1.480 1_555 1_555
C12 C7 1.394 1_555 1_555
H8 C12 0.929 1_555 1_555
O9 H9 0.853 1_555 1_555
H10 O9 0.853 1_555 1_555
O10 H11 0.850 1_555 1_555
H12 O10 0.864 1_555 1_555
H13 O10 0.855 1_555 1_555
O11 H14 0.854 1_555 1_555
H15 O11 0.851 1_555 1_555
H16 O11 0.846 1_555 1_555
O12 H17 0.839 1_555 1_555
H18 O12 0.843 1_555 1_555
O13 H19 0.832 1_555 1_555
H20 O13 0.845 1_555 1_555
C1 C2 1.391 1_555 1_555
C5 C6 1.397 1_555 1_555
C7 C8 1.400 1_555 1_555
C10 C11 1.400 1_555 1_555
C11 C12 1.388 1_555 1_555
#END
