#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/19/4061955.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4061955
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C39 H34 Cl2 N2 O4 P2 Rh2 S6'
_chemical_formula_weight         1125.70
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.5410(10)
_cell_angle_beta                 97.4620(10)
_cell_angle_gamma                105.9040(10)
_cell_formula_units_Z            2
_cell_length_a                   10.3871(7)
_cell_length_b                   11.2073(8)
_cell_length_c                   19.7185(14)
_cell_measurement_temperature    293(2)
_cell_volume                     2167.8(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.725
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4061955
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.69278(4) 0.25556(4) 0.21315(2) 0.02508(13) Uani 1 1 d . . .
N1 N 0.5403(6) 0.2986(5) 0.1246(3) 0.0394(12) Uani 1 1 d . . .
Cl1 Cl 0.4410(3) 0.8340(2) 0.46281(12) 0.0646(5) Uani 1 1 d . . .
N2 N 0.8357(5) 0.0656(5) 0.3983(3) 0.0345(11) Uani 1 1 d . . .
Rh2 Rh 0.80104(4) 0.16853(4) 0.31493(2) 0.02481(12) Uani 1 1 d . . .
C2 C 0.5931(6) -0.0191(6) 0.2084(3) 0.0348(13) Uani 1 1 d . . .
P2 P 0.78960(16) 0.44714(14) 0.27287(8) 0.0284(3) Uani 1 1 d . . .
S2 S 0.9912(3) 0.4847(3) 0.09065(16) 0.0852(8) Uani 1 1 d . . .
O3 O 0.6556(5) -0.0070(4) 0.2674(2) 0.0365(10) Uani 1 1 d . . .
C3 C 0.5407(6) 0.2197(6) 0.3323(3) 0.0329(13) Uani 1 1 d . . .
S3 S 1.07093(17) 0.07460(18) 0.30137(9) 0.0420(4) Uani 1 1 d . . .
O4 O 0.5963(5) 0.0677(4) 0.1707(2) 0.0362(10) Uani 1 1 d . . .
C4 C 0.4234(7) 0.2276(7) 0.3681(4) 0.0445(16) Uani 1 1 d . . .
H4A H 0.3758 0.1457 0.3768 0.067 Uiso 1 1 calc R . .
H4B H 0.3628 0.2599 0.3392 0.067 Uiso 1 1 calc R . .
H4C H 0.4566 0.2824 0.4111 0.067 Uiso 1 1 calc R . .
S4 S 0.5431(3) 0.5435(3) 0.29378(18) 0.0864(8) Uani 1 1 d . . .
S5 S 1.0705(2) 0.35558(19) 0.41753(11) 0.0527(5) Uani 1 1 d . . .
O5 O 0.6404(4) 0.1998(4) 0.3662(2) 0.0357(10) Uani 1 1 d . . .
O6 O 0.5296(4) 0.2350(4) 0.2691(2) 0.0352(10) Uani 1 1 d . . .
S6 S 0.9420(4) 0.7215(3) 0.25732(18) 0.1009(11) Uani 1 1 d . . .
C14 C 0.5046(9) -0.1474(7) 0.1764(5) 0.062(2) Uani 1 1 d . . .
H14A H 0.5320 -0.2094 0.2003 0.093 Uiso 1 1 calc R . .
H14B H 0.5137 -0.1610 0.1287 0.093 Uiso 1 1 calc R . .
H14C H 0.4117 -0.1537 0.1799 0.093 Uiso 1 1 calc R . .
C21 C 0.9998(7) 0.3932(6) 0.1541(3) 0.0367(14) Uani 1 1 d . . .
C22 C 1.1244(6) 0.4453(5) 0.2099(3) 0.0345(14) Uani 1 1 d . . .
H22 H 1.1502 0.4108 0.2486 0.041 Uiso 1 1 calc R . .
C23 C 1.1955(9) 0.5668(8) 0.1865(6) 0.066(2) Uani 1 1 d . . .
H23 H 1.2756 0.6210 0.2116 0.079 Uiso 1 1 calc R . .
C24 C 1.1355(10) 0.5922(8) 0.1268(5) 0.066(3) Uani 1 1 d . . .
H24 H 1.1719 0.6639 0.1074 0.079 Uiso 1 1 calc R . .
C31 C 0.9681(6) 0.1627(6) 0.2018(3) 0.0340(13) Uani 1 1 d . . .
C32 C 0.9448(6) 0.1354(5) 0.2667(3) 0.0291(12) Uani 1 1 d . . .
C33 C 1.1487(7) 0.0844(7) 0.2296(4) 0.0445(16) Uani 1 1 d . . .
H33 H 1.2267 0.0603 0.2260 0.053 Uiso 1 1 calc R . .
C34 C 1.0856(6) 0.1303(6) 0.1792(3) 0.0327(13) Uani 1 1 d . . .
H34 H 1.1120 0.1403 0.1363 0.039 Uiso 1 1 calc R . .
C41 C 0.6811(7) 0.5008(6) 0.3267(4) 0.0405(15) Uani 1 1 d . . .
C42 C 0.8368(7) 0.1101(7) 0.4642(4) 0.0424(16) Uani 1 1 d . . .
H42 H 0.8411 0.1939 0.4747 0.051 Uiso 1 1 calc R . .
C43 C 0.5057(13) 0.5737(9) 0.3732(8) 0.093(4) Uani 1 1 d . . .
H43 H 0.4302 0.5997 0.3800 0.112 Uiso 1 1 calc R . .
C46 C 0.8306(7) -0.0562(6) 0.3843(4) 0.0407(15) Uani 1 1 d . . .
H46 H 0.8306 -0.0886 0.3391 0.049 Uiso 1 1 calc R . .
C45 C 0.5914(11) 0.5579(8) 0.4252(5) 0.067(3) Uani 1 1 d . . .
H45 H 0.5836 0.5736 0.4715 0.081 Uiso 1 1 calc R . .
C44 C 0.6978(7) 0.5138(6) 0.4017(4) 0.0392(15) Uani 1 1 d . . .
H44 H 0.7670 0.4961 0.4302 0.047 Uiso 1 1 calc R . .
C51 C 0.9310(7) 0.4502(6) 0.3357(3) 0.0330(13) Uani 1 1 d . . .
C52 C 0.9322(6) 0.3328(6) 0.3541(3) 0.0296(12) Uani 1 1 d . . .
C53 C 1.1200(8) 0.5134(8) 0.4205(4) 0.056(2) Uani 1 1 d . . .
H53 H 1.1951 0.5647 0.4509 0.067 Uiso 1 1 calc R . .
C54 C 1.0422(7) 0.5597(6) 0.3753(3) 0.0354(14) Uani 1 1 d . . .
H54 H 1.0554 0.6435 0.3700 0.042 Uiso 1 1 calc R . .
C57 C 0.8253(8) -0.1342(7) 0.4342(5) 0.0522(19) Uani 1 1 d . . .
H57 H 0.8215 -0.2177 0.4229 0.063 Uiso 1 1 calc R . .
C58 C 0.8320(8) 0.0376(9) 0.5170(4) 0.054(2) Uani 1 1 d . . .
H58 H 0.8329 0.0719 0.5620 0.065 Uiso 1 1 calc R . .
C61 C 0.8329(7) 0.5810(6) 0.2260(3) 0.0358(14) Uani 1 1 d . . .
C62 C 0.9006(15) 0.7887(9) 0.1913(5) 0.099(5) Uani 1 1 d . . .
H62 H 0.9470 0.8702 0.1863 0.119 Uiso 1 1 calc R . .
C63 C 0.7348(8) 0.6023(6) 0.1654(3) 0.050(2) Uani 1 1 d . . .
H63 H 0.6505 0.5489 0.1447 0.060 Uiso 1 1 calc R . .
C64 C 0.8024(13) 0.7226(10) 0.1481(6) 0.084(3) Uani 1 1 d . . .
H64 H 0.7745 0.7497 0.1071 0.101 Uiso 1 1 calc R . .
C71 C 0.5650(9) 0.3142(9) 0.0610(4) 0.058(2) Uani 1 1 d . . .
H71 H 0.6462 0.3057 0.0493 0.070 Uiso 1 1 calc R . .
C73 C 0.3591(11) 0.3607(12) 0.0294(5) 0.085(3) Uani 1 1 d . . .
H73 H 0.2994 0.3843 -0.0022 0.102 Uiso 1 1 calc R . .
C72 C 0.4751(11) 0.3424(12) 0.0117(5) 0.083(3) Uani 1 1 d . . .
H72 H 0.4936 0.3488 -0.0329 0.100 Uiso 1 1 calc R . .
C74 C 0.3317(9) 0.3443(9) 0.0935(5) 0.063(2) Uani 1 1 d . . .
H74 H 0.2523 0.3550 0.1067 0.076 Uiso 1 1 calc R . .
C75 C 0.4239(7) 0.3112(8) 0.1391(4) 0.0491(18) Uani 1 1 d . . .
H75 H 0.4028 0.2970 0.1826 0.059 Uiso 1 1 calc R . .
C82 C 0.8258(8) -0.0860(9) 0.5020(5) 0.060(2) Uani 1 1 d . . .
H82 H 0.8220 -0.1370 0.5366 0.072 Uiso 1 1 calc R . .
Cl90 Cl 0.3243(3) 0.8631(3) 0.32603(14) 0.0830(7) Uani 1 1 d . . .
C90 C 0.4739(9) 0.8940(8) 0.3861(5) 0.062(2) Uani 1 1 d . . .
H90A H 0.5369 0.8567 0.3663 0.074 Uiso 1 1 calc R . .
H90B H 0.5161 0.9838 0.3962 0.074 Uiso 1 1 calc R . .
P1 P 0.86900(16) 0.24901(14) 0.15913(8) 0.0285(3) Uani 1 1 d D A .
C11 C 0.8293(6) 0.1732(6) 0.0691(3) 0.0390(14) Uani 1 1 d D . .
C15 C 0.679(3) 0.040(3) 0.0427(14) 0.060(7) Uani 0.585(11) 1 d PDU A 1
H15 H 0.6117 -0.0063 0.0647 0.072 Uiso 0.585(11) 1 calc PR A 1
C13 C 0.710(2) 0.037(2) -0.0337(10) 0.067(5) Uani 0.585(11) 1 d PDU A 1
H13 H 0.6413 -0.0045 -0.0700 0.080 Uiso 0.585(11) 1 calc PR A 1
C12 C 0.835(3) 0.093(3) -0.0480(11) 0.066(5) Uani 0.585(11) 1 d PDU A 1
H12 H 0.8610 0.0758 -0.0904 0.079 Uiso 0.585(11) 1 calc PR A 1
S10 S 0.9362(9) 0.1940(9) 0.0146(4) 0.078(3) Uani 0.585(11) 1 d PDU A 1
S10' S 0.6955(15) 0.0663(14) 0.0366(7) 0.088(4) Uani 0.415(11) 1 d PDU A 2
C12' C 0.746(3) 0.026(3) -0.0340(15) 0.063(8) Uiso 0.415(11) 1 d PDU A 2
H12' H 0.6973 -0.0447 -0.0652 0.076 Uiso 0.415(11) 1 calc PR A 2
C13' C 0.865(3) 0.104(4) -0.0436(17) 0.063(8) Uiso 0.415(11) 1 d PDU A 2
H13' H 0.8923 0.0961 -0.0865 0.075 Uiso 0.415(11) 1 calc PR A 2
C15' C 0.961(3) 0.210(3) 0.0154(15) 0.027(5) Uiso 0.415(11) 1 d PDU A 2
H15' H 1.0474 0.2666 0.0203 0.033 Uiso 0.415(11) 1 calc PR A 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 O4 2.103(4) . ?
Rh1 O6 2.113(4) . ?
Rh1 P2 2.2425(16) . ?
Rh1 P1 2.2483(16) . ?
Rh1 N1 2.378(6) . ?
Rh1 Rh2 2.5762(6) . ?
N1 C75 1.319(9) . ?
N1 C71 1.330(9) . ?
Cl1 C90 1.749(9) . ?
N2 C42 1.343(9) . ?
N2 C46 1.351(9) . ?
N2 Rh2 2.145(5) . ?
Rh2 C32 1.970(6) . ?
Rh2 C52 1.979(6) . ?
Rh2 O5 2.149(4) . ?
Rh2 O3 2.162(4) . ?
C2 O3 1.233(8) . ?
C2 O4 1.276(8) . ?
C2 C14 1.504(9) . ?
P2 C51 1.784(6) . ?
P2 C61 1.820(6) . ?
P2 C41 1.822(7) . ?
S2 C24 1.665(10) . ?
S2 C21 1.701(7) . ?
C3 O5 1.243(8) . ?
C3 O6 1.270(7) . ?
C3 C4 1.503(9) . ?
S3 C33 1.716(7) . ?
S3 C32 1.731(6) . ?
S4 C43 1.687(13) . ?
S4 C41 1.702(8) . ?
S5 C53 1.694(8) . ?
S5 C52 1.722(6) . ?
S6 C62 1.633(12) . ?
S6 C61 1.672(7) . ?
C21 C22 1.523(10) . ?
C21 P1 1.825(6) . ?
C22 C23 1.507(10) . ?
C23 C24 1.351(14) . ?
C31 C32 1.378(9) . ?
C31 C34 1.474(8) . ?
C31 P1 1.784(7) . ?
C33 C34 1.341(10) . ?
C41 C44 1.454(10) . ?
C42 C58 1.380(10) . ?
C43 C45 1.327(17) . ?
C46 C57 1.375(10) . ?
C45 C44 1.439(12) . ?
C51 C52 1.401(9) . ?
C51 C54 1.502(8) . ?
C53 C54 1.360(10) . ?
C57 C82 1.390(13) . ?
C58 C82 1.370(13) . ?
C61 C63 1.547(9) . ?
C62 C64 1.246(16) . ?
C63 C64 1.435(12) . ?
C71 C72 1.379(12) . ?
C73 C74 1.350(13) . ?
C73 C72 1.359(14) . ?
C74 C75 1.376(11) . ?
Cl90 C90 1.757(9) . ?
P1 C11 1.836(7) . ?
C11 S10' 1.576(13) . ?
C11 S10 1.631(10) . ?
C11 C15 1.82(2) . ?
C11 C15' 1.82(2) . ?
C15 C13 1.58(3) . ?
C13 C12 1.354(19) . ?
C12 S10 1.63(2) . ?
S10' C12' 1.62(2) . ?
C12' C13' 1.36(2) . ?
C13' C15' 1.59(3) . ?
