
#######################################################################
#
#                 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_AZUJOW
_audit_creation_date 2016-11-22
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD AZUJOW
_database_code_depnum_ccdc_archive 'CCDC 1406199'
_chemical_formula_sum 'C56 H49 Cl1 N2 O6 Os1 P3 Re1 S2'
_chemical_formula_moiety
;
C56 H49 Cl1 N2 O6 Os1 P3 Re1 S2
;
_journal_coden_Cambridge 222
_journal_year 2017
_journal_name_full 'Dalton Trans. '
loop_
_publ_author_name
"A.Toscani"
"K.A.Jantan"
"J.B.Hena"
"J.A.Robson"
"E.J.Parmenter"
"V.Fiorini"
"A.J.P.White"
"S.Stagni"
"J.D.E.T.Wilton-Ely"
_chemical_name_systematic
;
(μ-2-(2,2'-bipyridin-5-yl)vinyl)-tetracarbonyl-chloro-(O,O-diethyl 
phosphorodithioato)-bis(triphenylphosphine)-osmium-rhenium
;
_cell_volume   3401.269
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 1.381
_exptl_crystal_description 'needles'
_diffrn_ambient_temperature 173
_refine_special_details
;
C65,Cl1,O65 and C65',Cl1',O65' disordered over two sites with occupancies 
0.639:0.361.
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0809
_refine_ls_wR_factor_gt 0.0809
_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 11.9380(4)
_cell_length_b 17.1986(5)
_cell_length_c 17.6149(7)
_cell_angle_alpha 86.006(3)
_cell_angle_beta 89.093(3)
_cell_angle_gamma 70.522(3)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
Os 1.44
P 1.05
Re 1.51
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Os1 Os 0.53297(4) 0.26699(3) 0.10720(3)
Re1 Re 0.57442(6) 0.64011(4) 0.32733(3)
S1 S 0.5183(3) 0.15170(19) 0.0275(2)
P1 P 0.5483(3) 0.08115(19) 0.1230(2)
S2 S 0.5586(3) 0.14931(19) 0.20677(19)
O1 O 0.6669(9) 0.0041(6) 0.1233(7)
C1 C 0.6813(17) -0.0572(12) 0.0682(16)
H1 H 0.60730 -0.04390 0.03800
H2 H 0.69680 -0.11240 0.09510
C2 C 0.780(2) -0.0588(19) 0.0175(17)
H3 H 0.78960 -0.10040 -0.01950
H4 H 0.76440 -0.00440 -0.00940
H5 H 0.85380 -0.07280 0.04760
O2 O 0.4454(8) 0.0425(5) 0.1312(6)
C3 C 0.4421(15) -0.0108(11) 0.1989(12)
H6 H 0.41340 0.02280 0.24310
H7 H 0.52260 -0.05030 0.21100
C4 C 0.3584(17) -0.0572(11) 0.1820(12)
H8 H 0.35420 -0.09360 0.22640
H9 H 0.27900 -0.01760 0.17030
H10 H 0.38780 -0.09030 0.13820
C5 C 0.5539(10) 0.3375(8) 0.1918(8)
H11 H 0.54950 0.39200 0.17450
C6 C 0.5720(12) 0.3216(8) 0.2639(8)
H12 H 0.56950 0.26960 0.28430
C7 C 0.5969(11) 0.3774(7) 0.3202(7)
C8 C 0.5811(11) 0.4583(10) 0.3011(8)
H13 H 0.55850 0.47970 0.25040
N1 N 0.597(1) 0.5111(7) 0.3533(6)
C9 C 0.6259(12) 0.4817(9) 0.4247(8)
C10 C 0.6494(14) 0.3954(9) 0.4464(8)
H14 H 0.67530 0.37360 0.49660
C11 C 0.6339(15) 0.3461(9) 0.3940(9)
H15 H 0.64840 0.28920 0.40770
C12 C 0.6398(12) 0.5413(9) 0.4788(8)
N2 N 0.6102(11) 0.6200(7) 0.4478(7)
C13 C 0.6173(17) 0.6784(10) 0.495(1)
H16 H 0.59880 0.73390 0.47460
C14 C 0.6499(18) 0.6602(12) 0.5702(10)
H17 H 0.65860 0.70140 0.60060
C15 C 0.6692(14) 0.5825(11) 0.5999(8)
H18 H 0.68480 0.57050 0.65290
C16 C 0.6671(13) 0.5187(9) 0.5551(8)
H19 H 0.68340 0.46350 0.57570
P2 P 0.3219(2) 0.31630(17) 0.12156(17)
C17 C 0.2336(9) 0.3376(6) 0.0333(7)
C18 C 0.2834(11) 0.3158(8) -0.0363(8)
H20 H 0.36700 0.29040 -0.03960
C19 C 0.2152(12) 0.3296(9) -0.1010(8)
H21 H 0.25140 0.31150 -0.14790
C20 C 0.0936(12) 0.3699(9) -0.0982(9)
H22 H 0.04630 0.38110 -0.14310
C21 C 0.0419(11) 0.3939(8) -0.0278(9)
H23 H -0.04150 0.42090 -0.02480
C22 C 0.1096(10) 0.3788(8) 0.0359(8)
H24 H 0.07340 0.39610 0.08300
C23 C 0.2568(10) 0.2505(7) 0.1806(7)
C24 C 0.1878(10) 0.2101(7) 0.1493(8)
H25 H 0.17080 0.21720 0.09630
C25 C 0.1437(11) 0.1587(8) 0.1966(10)
H26 H 0.09770 0.12980 0.17520
C26 C 0.1655(14) 0.1492(10) 0.273(1)
H27 H 0.13320 0.11500 0.30470
C27 C 0.2344(15) 0.1892(11) 0.3042(9)
H28 H 0.24880 0.18330 0.35750
C28 C 0.2825(13) 0.2377(9) 0.2580(9)
H29 H 0.33360 0.26260 0.27940
C29 C 0.2622(10) 0.4157(7) 0.1660(7)
C30 C 0.1698(11) 0.4330(8) 0.2162(8)
H30 H 0.13410 0.39230 0.23010
C31 C 0.1273(13) 0.5104(9) 0.2474(9)
H31 H 0.06480 0.52140 0.28340
C32 C 0.1754(16) 0.5686(9) 0.2261(10)
H32 H 0.14740 0.62010 0.24870
C33 C 0.2656(15) 0.5559(8) 0.1718(12)
H33 H 0.29900 0.59770 0.15740
C34 C 0.3051(11) 0.4785(7) 0.1391(9)
H34 H 0.36090 0.46930 0.09880
P3 P 0.7427(2) 0.23262(16) 0.08785(18)
C35 C 0.8444(10) 0.1359(7) 0.1337(8)
C36 C 0.8383(11) 0.1243(8) 0.2122(9)
H35 H 0.78110 0.16440 0.24000
C37 C 0.9162(13) 0.0539(9) 0.2504(9)
H36 H 0.91460 0.04680 0.30430
C38 C 0.9959(13) -0.0057(8) 0.209(1)
H37 H 1.04970 -0.05350 0.23500
C39 C 0.9980(13) 0.0033(8) 0.1312(10)
H38 H 1.05060 -0.03890 0.10310
C40 C 0.9220(11) 0.0755(7) 0.0937(9)
H39 H 0.92420 0.08270 0.03980
C41 C 0.7936(10) 0.2285(6) -0.0109(8)
C42 C 0.7227(12) 0.2243(8) -0.0709(8)
H40 H 0.64400 0.22520 -0.06040
C43 C 0.7621(14) 0.2187(8) -0.1464(9)
H41 H 0.71270 0.21390 -0.18630
C44 C 0.8768(15) 0.2206(8) -0.1607(10)
H42 H 0.90570 0.21810 -0.21140
C45 C 0.9481(13) 0.2260(8) -0.1023(10)
H43 H 1.02610 0.22630 -0.11350
C46 C 0.9095(11) 0.2309(8) -0.0270(9)
H44 H 0.95940 0.23580 0.01260
C47 C 0.7952(9) 0.3150(7) 0.1199(8)
C48 C 0.7579(11) 0.3906(8) 0.0762(9)
H45 H 0.71770 0.39560 0.02910
C49 C 0.7806(13) 0.4580(8) 0.1028(10)
H46 H 0.75120 0.51050 0.07550
C50 C 0.8466(13) 0.4488(9) 0.1694(9)
H47 H 0.86530 0.49440 0.18630
C51 C 0.8847(13) 0.3732(9) 0.2111(9)
H48 H 0.92810 0.36710 0.25720
C52 C 0.8594(11) 0.3069(7) 0.1856(9)
H49 H 0.88680 0.25500 0.21400
C53 C 0.5126(9) 0.3525(7) 0.0317(8)
O3 O 0.5012(8) 0.4056(6) -0.0123(6)
C54 C 0.5426(14) 0.6448(10) 0.2179(8)
O4 O 0.5232(12) 0.6507(10) 0.1550(7)
C55 C 0.5476(14) 0.7530(7) 0.3169(11)
O5 O 0.5426(14) 0.8241(9) 0.3173(10)
Cl1 Cl 0.3673(5) 0.6695(4) 0.3552(4)
C56 C 0.7394(9) 0.6224(15) 0.3076(14)
O6 O 0.8398(10) 0.6051(12) 0.2930(12)
Cl2? Cl 0.7847(10) 0.5961(7) 0.3162(8)
C57? C 0.4076(11) 0.672(3) 0.346(3)
O7? O 0.3070(13) 0.6815(19) 0.3490(19)
#END
