#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/24/4062486.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_4062486
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C51.5 H35 Cl3 Co2 O6 P2'
_chemical_formula_weight         1035.95
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.5540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4575(3)
_cell_length_b                   19.3414(4)
_cell_length_c                   16.2073(4)
_cell_measurement_temperature    120(2)
_cell_volume                     4517.71(17)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.523
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C51.50 H35 Cl3 Co2 O6 P2'
_cod_database_code               4062486
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Co1 Co 0.15353(4) 0.17425(3) 0.83545(4) 0.0202(2) Uani 1 1 d . . .
Co2 Co 0.32012(5) 0.14983(4) 0.79676(5) 0.0354(2) Uani 1 1 d . . .
P1 P 0.07257(8) 0.19609(6) 0.94327(8) 0.0183(3) Uani 1 1 d . . .
P2 P 0.05225(8) 0.23143(7) 0.74600(8) 0.0189(3) Uani 1 1 d . . .
O1 O 0.1305(3) 0.0255(2) 0.8663(2) 0.0416(10) Uani 1 1 d . . .
O2 O 0.2862(2) 0.2769(2) 0.9032(2) 0.0385(10) Uani 1 1 d . . .
O3 O 0.1765(3) 0.1219(2) 0.6666(2) 0.0388(10) Uani 1 1 d . . .
O4 O 0.4344(3) 0.1497(3) 0.9560(3) 0.0726(16) Uani 1 1 d . . .
O5 O 0.3708(3) 0.0138(2) 0.7322(3) 0.0611(13) Uani 1 1 d . . .
O6 O 0.4080(3) 0.2611(2) 0.7073(3) 0.0562(12) Uani 1 1 d . . .
C1 C 0.1363(3) 0.0840(3) 0.8525(3) 0.0293(13) Uani 1 1 d . . .
C2 C 0.2446(3) 0.2312(3) 0.8709(3) 0.0298(13) Uani 1 1 d . . .
C3 C 0.2091(4) 0.1414(3) 0.7318(4) 0.0300(13) Uani 1 1 d . . .
C4 C 0.3916(4) 0.1478(4) 0.8944(5) 0.0508(18) Uani 1 1 d . . .
C5 C 0.3505(4) 0.0661(4) 0.7598(4) 0.0448(16) Uani 1 1 d . . .
C6 C 0.3713(4) 0.2175(3) 0.7420(4) 0.0419(16) Uani 1 1 d . . .
C7 C -0.0442(3) 0.1643(2) 0.9127(3) 0.0171(11) Uani 1 1 d . . .
C8 C -0.0641(3) 0.0936(2) 0.9273(3) 0.0202(11) Uani 1 1 d . . .
H8 H -0.0195 0.0656 0.9578 0.024 Uiso 1 1 calc R . .
C9 C -0.1471(3) 0.0654(3) 0.8977(3) 0.0239(12) Uani 1 1 d . . .
H9 H -0.1595 0.0182 0.9087 0.029 Uiso 1 1 calc R . .
C10 C -0.2151(3) 0.1053(2) 0.8510(3) 0.0206(11) Uani 1 1 d . . .
C11 C -0.3024(3) 0.0777(3) 0.8236(3) 0.0293(13) Uani 1 1 d . . .
H11 H -0.3162 0.0309 0.8358 0.035 Uiso 1 1 calc R . .
C12 C -0.3675(4) 0.1170(3) 0.7797(3) 0.0318(13) Uani 1 1 d . . .
H12 H -0.4263 0.0978 0.7623 0.038 Uiso 1 1 calc R . .
C13 C -0.3470(3) 0.1859(3) 0.7602(3) 0.0279(12) Uani 1 1 d . . .
H13 H -0.3921 0.2130 0.7291 0.034 Uiso 1 1 calc R . .
C14 C -0.2632(3) 0.2141(3) 0.7858(3) 0.0233(12) Uani 1 1 d . . .
H14 H -0.2502 0.2605 0.7717 0.028 Uiso 1 1 calc R . .
C15 C -0.1949(3) 0.1748(2) 0.8332(3) 0.0177(11) Uani 1 1 d . . .
C16 C -0.1071(3) 0.2047(2) 0.8645(3) 0.0186(11) Uani 1 1 d . . .
C17 C -0.0877(3) 0.2788(2) 0.8441(3) 0.0178(11) Uani 1 1 d . . .
C18 C -0.1408(3) 0.3306(2) 0.8817(3) 0.0190(11) Uani 1 1 d . . .
C19 C -0.2019(3) 0.3137(3) 0.9431(3) 0.0230(12) Uani 1 1 d . . .
H19 H -0.2094 0.2669 0.9588 0.028 Uiso 1 1 calc R . .
C20 C -0.2504(3) 0.3651(3) 0.9801(3) 0.0278(12) Uani 1 1 d . . .
H20 H -0.2896 0.3535 1.0224 0.033 Uiso 1 1 calc R . .
C21 C -0.2424(3) 0.4344(3) 0.9559(3) 0.0258(12) Uani 1 1 d . . .
H21 H -0.2766 0.4693 0.9813 0.031 Uiso 1 1 calc R . .
C22 C -0.1854(3) 0.4514(3) 0.8959(3) 0.0264(12) Uani 1 1 d . . .
H22 H -0.1818 0.4982 0.8788 0.032 Uiso 1 1 calc R . .
C23 C -0.1317(3) 0.4009(2) 0.8588(3) 0.0191(11) Uani 1 1 d . . .
C24 C -0.0684(3) 0.4177(3) 0.7999(3) 0.0209(11) Uani 1 1 d . . .
H24 H -0.0626 0.4643 0.7828 0.025 Uiso 1 1 calc R . .
C25 C -0.0156(3) 0.3680(2) 0.7673(3) 0.0208(11) Uani 1 1 d . . .
H25 H 0.0278 0.3811 0.7291 0.025 Uiso 1 1 calc R . .
C26 C -0.0234(3) 0.2974(2) 0.7885(3) 0.0174(11) Uani 1 1 d . . .
C27 C 0.1084(3) 0.1513(2) 1.0404(3) 0.0206(11) Uani 1 1 d . . .
C28 C 0.0471(4) 0.1318(3) 1.0980(3) 0.0253(12) Uani 1 1 d . . .
H28 H -0.0179 0.1348 1.0844 0.030 Uiso 1 1 calc R . .
C29 C 0.0805(4) 0.1079(3) 1.1750(3) 0.0312(13) Uani 1 1 d . . .
H29 H 0.0378 0.0950 1.2140 0.037 Uiso 1 1 calc R . .
C30 C 0.1745(4) 0.1023(3) 1.1966(3) 0.0335(14) Uani 1 1 d . . .
H30 H 0.1970 0.0865 1.2499 0.040 Uiso 1 1 calc R . .
C31 C 0.2348(4) 0.1202(3) 1.1386(3) 0.0316(13) Uani 1 1 d . . .
H31 H 0.2997 0.1164 1.1525 0.038 Uiso 1 1 calc R . .
C32 C 0.2036(4) 0.1435(3) 1.0610(3) 0.0268(12) Uani 1 1 d . . .
H32 H 0.2467 0.1543 1.0216 0.032 Uiso 1 1 calc R . .
C33 C 0.0571(3) 0.2835(2) 0.9825(3) 0.0194(11) Uani 1 1 d . . .
C34 C 0.0009(3) 0.2937(3) 1.0476(3) 0.0256(12) Uani 1 1 d . . .
H34 H -0.0275 0.2551 1.0716 0.031 Uiso 1 1 calc R . .
C35 C -0.0137(4) 0.3593(3) 1.0776(3) 0.0311(13) Uani 1 1 d . . .
H35 H -0.0531 0.3656 1.1212 0.037 Uiso 1 1 calc R . .
C36 C 0.0290(4) 0.4164(3) 1.0443(3) 0.0294(13) Uani 1 1 d . . .
H36 H 0.0195 0.4614 1.0654 0.035 Uiso 1 1 calc R . .
C37 C 0.0855(3) 0.4069(3) 0.9802(3) 0.0277(12) Uani 1 1 d . . .
H37 H 0.1146 0.4455 0.9570 0.033 Uiso 1 1 calc R . .
C38 C 0.0996(3) 0.3417(3) 0.9500(3) 0.0233(12) Uani 1 1 d . . .
H38 H 0.1389 0.3358 0.9062 0.028 Uiso 1 1 calc R . .
C39 C -0.0358(3) 0.1820(2) 0.6844(3) 0.0177(11) Uani 1 1 d . . .
C40 C -0.0410(4) 0.1108(3) 0.6888(3) 0.0270(12) Uani 1 1 d . . .
H40 H 0.0066 0.0861 0.7201 0.032 Uiso 1 1 calc R . .
C41 C -0.1144(4) 0.0744(3) 0.6486(3) 0.0303(13) Uani 1 1 d . . .
H41 H -0.1170 0.0254 0.6519 0.036 Uiso 1 1 calc R . .
C42 C -0.1839(4) 0.1111(3) 0.6033(3) 0.0319(13) Uani 1 1 d . . .
H42 H -0.2347 0.0869 0.5761 0.038 Uiso 1 1 calc R . .
C43 C -0.1802(3) 0.1814(3) 0.5975(3) 0.0268(12) Uani 1 1 d . . .
H43 H -0.2278 0.2058 0.5659 0.032 Uiso 1 1 calc R . .
C44 C -0.1069(3) 0.2170(3) 0.6376(3) 0.0237(12) Uani 1 1 d . . .
H44 H -0.1047 0.2659 0.6334 0.028 Uiso 1 1 calc R . .
C45 C 0.1134(3) 0.2806(3) 0.6700(3) 0.0225(12) Uani 1 1 d . . .
C46 C 0.0970(3) 0.2727(3) 0.5846(3) 0.0274(12) Uani 1 1 d . . .
H46 H 0.0503 0.2419 0.5625 0.033 Uiso 1 1 calc R . .
C47 C 0.1498(4) 0.3105(3) 0.5318(3) 0.0358(14) Uani 1 1 d . . .
H47 H 0.1389 0.3048 0.4736 0.043 Uiso 1 1 calc R . .
C48 C 0.2163(4) 0.3550(3) 0.5623(4) 0.0382(15) Uani 1 1 d . . .
H48 H 0.2516 0.3800 0.5254 0.046 Uiso 1 1 calc R . .
C49 C 0.2332(4) 0.3642(3) 0.6463(4) 0.0389(15) Uani 1 1 d . . .
H49 H 0.2790 0.3962 0.6672 0.047 Uiso 1 1 calc R . .
C50 C 0.1829(4) 0.3263(3) 0.7003(3) 0.0311(13) Uani 1 1 d . . .
H50 H 0.1959 0.3316 0.7584 0.037 Uiso 1 1 calc R . .
Cl1S Cl 0.52528(13) 0.33279(13) 0.88230(12) 0.0777(6) Uani 1 1 d . . .
Cl2S Cl 0.4111(2) 0.45521(14) 0.89334(19) 0.1306(11) Uani 1 1 d . . .
Cl3S Cl 0.49336(15) 0.02050(11) 1.08572(12) 0.0794(6) Uani 1 1 d . . .
C1S C 0.4733(7) 0.3868(4) 0.9429(5) 0.088(3) Uani 1 1 d . . .
H1S1 H 0.5210 0.4067 0.9832 0.105 Uiso 1 1 calc R . .
H1S2 H 0.4300 0.3598 0.9747 0.105 Uiso 1 1 calc R . .
C2S C 0.4389(10) -0.0149(7) 0.9999(8) 0.062(4) Uani 0.50 1 d P . .
H2S1 H 0.3829 0.0128 0.9836 0.074 Uiso 0.50 1 calc PR . .
H2S2 H 0.4181 -0.0620 1.0136 0.074 Uiso 0.50 1 calc PR . .
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
Co1 C2 1.777(6) . ?
Co1 C1 1.788(6) . ?
Co1 C3 2.021(5) . ?
Co1 P1 2.2196(14) . ?
Co1 P2 2.2653(14) . ?
Co1 Co2 2.5801(9) . ?
Co2 C6 1.775(7) . ?
Co2 C5 1.793(7) . ?
Co2 C4 1.820(7) . ?
Co2 C3 1.855(6) . ?
Co2 C2 2.307(5) . ?
P1 C33 1.826(5) . ?
P1 C7 1.828(5) . ?
P1 C27 1.835(5) . ?
P2 C39 1.825(5) . ?
P2 C45 1.838(5) . ?
P2 C26 1.850(5) . ?
O1 C1 1.157(6) . ?
O2 C2 1.169(6) . ?
O3 C3 1.184(6) . ?
O4 C4 1.133(7) . ?
O5 C5 1.154(7) . ?
O6 C6 1.165(7) . ?
C7 C16 1.390(6) . ?
C7 C8 1.422(6) . ?
C8 C9 1.369(6) . ?
C9 C10 1.419(7) . ?
C10 C11 1.410(7) . ?
C10 C15 1.410(7) . ?
C11 C12 1.365(7) . ?
C12 C13 1.406(7) . ?
C13 C14 1.363(7) . ?
C14 C15 1.422(6) . ?
C15 C16 1.450(6) . ?
C16 C17 1.502(7) . ?
C17 C26 1.392(6) . ?
C17 C18 1.428(7) . ?
C18 C23 1.419(7) . ?
C18 C19 1.420(7) . ?
C19 C20 1.381(7) . ?
C20 C21 1.402(7) . ?
C21 C22 1.364(7) . ?
C22 C23 1.412(7) . ?
C23 C24 1.412(6) . ?
C24 C25 1.359(7) . ?
C25 C26 1.415(6) . ?
C27 C28 1.389(7) . ?
C27 C32 1.399(7) . ?
C28 C29 1.382(7) . ?
C29 C30 1.381(7) . ?
C30 C31 1.375(7) . ?
C31 C32 1.377(7) . ?
C33 C34 1.396(7) . ?
C33 C38 1.404(7) . ?
C34 C35 1.382(7) . ?
C35 C36 1.395(7) . ?
C36 C37 1.383(7) . ?
C37 C38 1.374(7) . ?
C39 C40 1.382(7) . ?
C39 C44 1.402(6) . ?
C40 C41 1.392(7) . ?
C41 C42 1.391(7) . ?
C42 C43 1.364(7) . ?
C43 C44 1.382(7) . ?
C45 C46 1.394(7) . ?
C45 C50 1.398(7) . ?
C46 C47 1.398(7) . ?
C47 C48 1.354(8) . ?
C48 C49 1.375(8) . ?
C49 C50 1.390(7) . ?
Cl1S C1S 1.654(9) . ?
Cl2S C1S 1.758(8) . ?
Cl3S C2S 1.688(13) . ?
Cl3S C2S 1.764(14) 3_657 ?
C2S Cl3S 1.764(14) 3_657 ?
