#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/21/4062106.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_4062106
loop_
_publ_author_name
'Klose, Stefanie'
'Flörke, Ulrich'
'Mathur, Pradeep'
'Egold, Hans'
_publ_section_title
;
Chalcogen centered spirocyclic mixed metal carbonyl complexes:
Synthesis and molecular structures of
(CO)₈(μ-PCy₂)Re₂(μ₄-E)Fe₂(μ-ER)(CO)₆ and
((CO)₈(μ-PCy₂)Re₂(μ₄-E)Fe₂(CO)₆)₂(μ₄-E₂)
(E = S, Se, Te; R = org. residue)
;
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_moiety         'C52 H44 Fe4 O28 P2 Re4 S4, 0.5 C H2 Cl2'
_chemical_formula_sum            'C52.5 H45 Cl Fe4 O28 P2 Re4 S4'
_chemical_formula_weight         2317.71
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.01(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.793(3)
_cell_length_b                   15.605(5)
_cell_length_c                   32.027(9)
_cell_measurement_temperature    203(2)
_cell_volume                     7231(3)
_diffrn_ambient_temperature      203(2)
_exptl_crystal_density_diffrn    2.129
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C52.50 H45 Cl Fe4 O28 P2 Re4 S4'
_cod_database_code               4062106
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Re1 Re 0.51681(4) 1.14024(4) 0.30248(2) 0.02825(15) Uani 1 1 d U A .
Re2 Re 0.61477(4) 1.27570(4) 0.40522(2) 0.03155(16) Uani 1 1 d U . .
Re3 Re 0.90363(4) 1.30391(4) 0.13206(2) 0.02894(15) Uani 1 1 d U . .
Re4 Re 0.96907(4) 1.08190(4) 0.08856(2) 0.03021(16) Uani 1 1 d U . .
Fe1 Fe 0.70547(13) 1.31896(13) 0.28456(7) 0.0296(5) Uani 1 1 d U . .
Fe2 Fe 0.80764(13) 1.21267(14) 0.33132(7) 0.0302(5) Uani 1 1 d U . .
Fe3 Fe 0.75052(14) 1.09747(14) 0.16233(8) 0.0354(6) Uani 1 1 d U . .
Fe4 Fe 0.90563(14) 1.07737(14) 0.21000(7) 0.0321(5) Uani 1 1 d U . .
S1 S 0.6542(2) 1.2356(2) 0.33386(13) 0.0281(8) Uani 1 1 d U . .
S2 S 0.7343(2) 1.1835(2) 0.26443(13) 0.0297(8) Uani 1 1 d U . .
S3 S 0.8127(2) 1.1889(2) 0.21587(13) 0.0305(8) Uani 1 1 d U . .
S4 S 0.8835(2) 1.1419(2) 0.14337(13) 0.0307(8) Uani 1 1 d U . .
P1 P 0.5102(2) 1.1491(3) 0.38053(14) 0.0300(9) Uani 1 1 d U . .
P2 P 1.0266(2) 1.2342(3) 0.09927(13) 0.0277(8) Uani 1 1 d U . .
O1 O 0.3439(7) 1.0312(7) 0.2718(4) 0.055(3) Uani 1 1 d U . .
C1 C 0.4095(10) 1.0701(10) 0.2850(5) 0.037(3) Uani 1 1 d U . .
O2 O 0.5248(7) 1.1397(8) 0.2066(4) 0.050(3) Uani 1 1 d U . .
C2 C 0.5273(10) 1.1408(11) 0.2429(5) 0.039(3) Uani 1 1 d U . .
O3 O 0.6488(7) 0.9821(7) 0.3187(4) 0.054(3) Uani 1 1 d U . .
C3 C 0.5985(10) 1.0388(10) 0.3143(6) 0.037(3) Uani 1 1 d U . .
O41 O 0.3826(16) 1.2972(15) 0.291(2) 0.052(10) Uani 0.50 1 d PDU A 1
O42 O 0.416(2) 1.3155(13) 0.2871(19) 0.061(13) Uani 0.50 1 d PDU A 2
C4 C 0.4407(11) 1.2445(10) 0.2951(5) 0.043(4) Uani 1 1 d DU . .
O5 O 0.4640(8) 1.4124(8) 0.3671(4) 0.058(3) Uani 1 1 d U . .
C5 C 0.5160(10) 1.3603(10) 0.3794(5) 0.036(3) Uani 1 1 d U . .
O6 O 0.7760(7) 1.1583(8) 0.4490(4) 0.055(3) Uani 1 1 d U . .
C6 C 0.7168(10) 1.1990(11) 0.4322(5) 0.041(3) Uani 1 1 d U . .
O7 O 0.5629(9) 1.2892(9) 0.4930(4) 0.067(4) Uani 1 1 d U . .
C7 C 0.5791(10) 1.2854(11) 0.4590(6) 0.045(4) Uani 1 1 d U . .
O8 O 0.7390(8) 1.4343(8) 0.4284(4) 0.065(4) Uani 1 1 d U . .
C8 C 0.6950(11) 1.3752(12) 0.4190(6) 0.047(4) Uani 1 1 d U . .
O9 O 0.6674(8) 1.4682(7) 0.3321(4) 0.060(4) Uani 1 1 d U . .
C9 C 0.6877(11) 1.4098(10) 0.3142(6) 0.039(4) Uani 1 1 d U . .
O10 O 0.8557(7) 1.4033(7) 0.2537(4) 0.047(3) Uani 1 1 d U . .
C10 C 0.7988(9) 1.3688(9) 0.2653(5) 0.029(3) Uani 1 1 d U . .
O11 O 0.5497(8) 1.3535(8) 0.2122(5) 0.073(4) Uani 1 1 d U . .
C11 C 0.6093(10) 1.3400(10) 0.2419(6) 0.044(4) Uani 1 1 d U . .
O12 O 0.8805(7) 1.3398(8) 0.3964(4) 0.060(4) Uani 1 1 d U . .
C12 C 0.8465(9) 1.2915(10) 0.3720(5) 0.031(3) Uani 1 1 d U . .
O13 O 0.9896(7) 1.2163(8) 0.3096(4) 0.060(4) Uani 1 1 d U . .
C13 C 0.9168(10) 1.2154(11) 0.3177(5) 0.040(4) Uani 1 1 d U . .
O14 O 0.8341(8) 1.0510(7) 0.3794(4) 0.055(3) Uani 1 1 d U . .
C14 C 0.8247(10) 1.1103(10) 0.3591(5) 0.036(3) Uani 1 1 d U . .
O15 O 0.7661(8) 1.3147(9) 0.0448(4) 0.066(4) Uani 1 1 d U . .
C15 C 0.8182(10) 1.3055(11) 0.0749(6) 0.041(3) Uani 1 1 d U . .
O16 O 0.7339(7) 1.3743(8) 0.1629(3) 0.048(3) Uani 1 1 d U . .
C16 C 0.7988(9) 1.3465(9) 0.1541(5) 0.031(3) Uani 1 1 d U . .
O17 O 1.0240(8) 1.3114(8) 0.2250(4) 0.054(3) Uani 1 1 d U . .
C17 C 0.9830(10) 1.3064(10) 0.1926(5) 0.033(3) Uani 1 1 d U . .
O18 O 0.9618(8) 1.4903(7) 0.1218(5) 0.059(4) Uani 1 1 d U . .
C18 C 0.9399(11) 1.4201(10) 0.1237(5) 0.038(3) Uani 1 1 d U . .
O19 O 1.0896(7) 1.0461(8) 0.0235(4) 0.057(3) Uani 1 1 d U . .
C19 C 1.0448(10) 1.0590(11) 0.0507(5) 0.037(3) Uani 1 1 d U . .
O20 O 0.9026(8) 0.8938(7) 0.0749(4) 0.060(4) Uani 1 1 d U . .
C20 C 0.9239(10) 0.9655(10) 0.0814(5) 0.035(3) Uani 1 1 d U . .
O21 O 0.7985(8) 1.1289(9) 0.0187(5) 0.073(4) Uani 1 1 d U . .
C21 C 0.8638(11) 1.1177(10) 0.0449(6) 0.040(3) Uani 1 1 d U . .
O22 O 1.1253(8) 1.0144(8) 0.1621(4) 0.055(3) Uani 1 1 d U . .
C22 C 1.0698(10) 1.0406(9) 0.1353(5) 0.034(3) Uani 1 1 d U . .
O23 O 0.7216(8) 0.9643(9) 0.0969(5) 0.079(5) Uani 1 1 d U . .
C23 C 0.7349(10) 1.0165(12) 0.1230(6) 0.050(4) Uani 1 1 d U . .
O24 O 0.6051(9) 1.2110(10) 0.1172(5) 0.089(5) Uani 1 1 d U . .
C24 C 0.6625(11) 1.1656(13) 0.1342(6) 0.058(5) Uani 1 1 d U . .
O25 O 0.6567(8) 0.9930(8) 0.2156(4) 0.058(3) Uani 1 1 d U . .
C25 C 0.6914(11) 1.0342(11) 0.1960(6) 0.047(4) Uani 1 1 d U . .
O26 O 0.9343(9) 0.9088(7) 0.1761(4) 0.057(3) Uani 1 1 d U . .
C26 C 0.9227(12) 0.9748(11) 0.1882(6) 0.045(4) Uani 1 1 d U . .
O27 O 0.8700(9) 0.9940(8) 0.2868(4) 0.062(4) Uani 1 1 d U . .
C27 C 0.8851(10) 1.0278(11) 0.2577(6) 0.041(4) Uani 1 1 d U . .
O28 O 1.0997(7) 1.1223(8) 0.2458(4) 0.058(4) Uani 1 1 d U . .
C28 C 1.0254(11) 1.1081(11) 0.2334(5) 0.039(4) Uani 1 1 d U . .
C31 C 0.5605(11) 1.0511(10) 0.4087(5) 0.039(3) Uani 1 1 d U . .
H31 H 0.6234 1.0466 0.4029 0.047 Uiso 1 1 calc R . .
C32 C 0.5737(10) 1.0521(10) 0.4565(5) 0.038(3) Uani 1 1 d U . .
H32A H 0.5130 1.0516 0.4643 0.046 Uiso 1 1 calc R . .
H32B H 0.6051 1.1052 0.4676 0.046 Uiso 1 1 calc R . .
C33 C 0.6294(11) 0.9766(10) 0.4773(6) 0.048(4) Uani 1 1 d U . .
H33A H 0.6924 0.9809 0.4724 0.057 Uiso 1 1 calc R . .
H33B H 0.6330 0.9790 0.5082 0.057 Uiso 1 1 calc R . .
C34 C 0.5885(13) 0.8918(11) 0.4605(6) 0.059(5) Uani 1 1 d U . .
H34A H 0.6312 0.8456 0.4722 0.070 Uiso 1 1 calc R . .
H34B H 0.5305 0.8824 0.4701 0.070 Uiso 1 1 calc R . .
C35 C 0.5704(12) 0.8889(10) 0.4131(6) 0.054(4) Uani 1 1 d U . .
H35A H 0.5384 0.8353 0.4032 0.065 Uiso 1 1 calc R . .
H35B H 0.6294 0.8892 0.4038 0.065 Uiso 1 1 calc R . .
C36 C 0.5117(10) 0.9647(9) 0.3927(5) 0.040(3) Uani 1 1 d U . .
H36A H 0.4508 0.9625 0.4002 0.048 Uiso 1 1 calc R . .
H36B H 0.5028 0.9613 0.3616 0.048 Uiso 1 1 calc R . .
C41 C 0.3925(10) 1.1525(11) 0.3936(7) 0.054(4) Uani 1 1 d U . .
H41 H 0.3989 1.1143 0.4188 0.065 Uiso 1 1 calc R . .
C42 C 0.3203(12) 1.1114(16) 0.3623(9) 0.113(8) Uani 1 1 d U . .
H42A H 0.3410 1.0540 0.3562 0.136 Uiso 1 1 calc R . .
H42B H 0.3101 1.1445 0.3357 0.136 Uiso 1 1 calc R . .
C43 C 0.2245(13) 1.1035(18) 0.3778(10) 0.133(9) Uani 1 1 d U . .
H43A H 0.1772 1.0775 0.3554 0.160 Uiso 1 1 calc R . .
H43B H 0.2323 1.0676 0.4034 0.160 Uiso 1 1 calc R . .
C44 C 0.1952(12) 1.1948(17) 0.3877(9) 0.105(7) Uani 1 1 d U . .
H44A H 0.1915 1.2325 0.3630 0.126 Uiso 1 1 calc R . .
H44B H 0.1351 1.1942 0.3961 0.126 Uiso 1 1 calc R . .
C45 C 0.2650(13) 1.2212(18) 0.4216(9) 0.114(8) Uani 1 1 d U . .
H45A H 0.2700 1.1804 0.4452 0.137 Uiso 1 1 calc R . .
H45B H 0.2492 1.2773 0.4317 0.137 Uiso 1 1 calc R . .
C46 C 0.3601(13) 1.2272(16) 0.4076(9) 0.116(8) Uani 1 1 d U . .
H46A H 0.3545 1.2698 0.3847 0.139 Uiso 1 1 calc R . .
H46B H 0.4063 1.2485 0.4318 0.139 Uiso 1 1 calc R . .
C51 C 1.1395(9) 1.2329(9) 0.1395(5) 0.025(3) Uani 1 1 d U . .
H51 H 1.1292 1.1973 0.1637 0.030 Uiso 1 1 calc R . .
C52 C 1.1751(9) 1.3208(8) 0.1588(5) 0.028(3) Uani 1 1 d U . .
H52A H 1.1992 1.3548 0.1378 0.034 Uiso 1 1 calc R . .
H52B H 1.1248 1.3529 0.1672 0.034 Uiso 1 1 calc R . .
C53 C 1.2502(9) 1.3034(10) 0.1971(5) 0.037(4) Uani 1 1 d U . .
H53A H 1.2708 1.3574 0.2117 0.044 Uiso 1 1 calc R . .
H53B H 1.2265 1.2664 0.2171 0.044 Uiso 1 1 calc R . .
C54 C 1.3300(10) 1.2605(10) 0.1836(5) 0.042(4) Uani 1 1 d U . .
H54A H 1.3790 1.2497 0.2088 0.050 Uiso 1 1 calc R . .
H54B H 1.3549 1.2986 0.1644 0.050 Uiso 1 1 calc R . .
C55 C 1.3013(10) 1.1776(10) 0.1613(5) 0.041(4) Uani 1 1 d U . .
H55A H 1.2831 1.1372 0.1815 0.049 Uiso 1 1 calc R . .
H55B H 1.3538 1.1529 0.1513 0.049 Uiso 1 1 calc R . .
C56 C 1.2197(9) 1.1904(10) 0.1230(5) 0.040(4) Uani 1 1 d U . .
H56A H 1.1998 1.1350 0.1098 0.048 Uiso 1 1 calc R . .
H56B H 1.2386 1.2269 0.1015 0.048 Uiso 1 1 calc R . .
C61 C 1.0542(9) 1.2840(9) 0.0501(4) 0.029(3) Uani 1 1 d U . .
H61 H 1.1133 1.2575 0.0471 0.035 Uiso 1 1 calc R . .
C62 C 1.0731(11) 1.3786(10) 0.0529(5) 0.043(4) Uani 1 1 d U . .
H62A H 1.1168 1.3911 0.0797 0.052 Uiso 1 1 calc R . .
H62B H 1.0155 1.4092 0.0533 0.052 Uiso 1 1 calc R . .
C63 C 1.1124(13) 1.4105(12) 0.0159(6) 0.064(5) Uani 1 1 d U . .
H63A H 1.1731 1.3843 0.0171 0.077 Uiso 1 1 calc R . .
H63B H 1.1210 1.4727 0.0183 0.077 Uiso 1 1 calc R . .
C64 C 1.0491(13) 1.3893(12) -0.0268(6) 0.059(5) Uani 1 1 d U . .
H64A H 0.9920 1.4228 -0.0301 0.071 Uiso 1 1 calc R . .
H64B H 1.0797 1.4042 -0.0501 0.071 Uiso 1 1 calc R . .
C65 C 1.0265(13) 1.2956(12) -0.0286(6) 0.058(5) Uani 1 1 d U . .
H65A H 1.0825 1.2631 -0.0299 0.070 Uiso 1 1 calc R . .
H65B H 0.9809 1.2839 -0.0548 0.070 Uiso 1 1 calc R . .
C66 C 0.9886(12) 1.2644(12) 0.0095(5) 0.052(4) Uani 1 1 d U . .
H66A H 0.9292 1.2923 0.0094 0.062 Uiso 1 1 calc R . .
H66B H 0.9781 1.2024 0.0072 0.062 Uiso 1 1 calc R . .
Cl1 Cl 0.661(2) 1.620(2) 0.4786(11) 0.295(14) Uiso 0.50 1 d PDU . .
Cl2 Cl 0.555(2) 1.528(2) 0.4629(11) 0.283(13) Uiso 0.50 1 d PDU . .
C100 C 0.582(4) 1.606(3) 0.437(2) 0.149(19) Uiso 0.50 1 d PDU . .
H10A H 0.5354 1.6520 0.4316 0.179 Uiso 0.50 1 calc PR . .
H10B H 0.6038 1.5908 0.4113 0.179 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
Re1 C1 1.913(15) . ?
Re1 C2 1.945(17) . ?
Re1 C4 1.965(15) . ?
Re1 C3 1.979(15) . ?
Re1 P1 2.526(4) . ?
Re1 S1 2.551(4) . ?
Re2 C7 1.908(17) . ?
Re2 C8 1.949(17) . ?
Re2 C6 1.978(17) . ?
Re2 C5 2.016(16) . ?
Re2 P1 2.532(4) . ?
Re2 S1 2.552(4) . ?
Re3 C18 1.926(17) . ?
Re3 C16 1.949(14) . ?
Re3 C15 1.997(17) . ?
Re3 C17 2.047(17) . ?
Re3 P2 2.528(4) . ?
Re3 S4 2.580(4) . ?
Re4 C19 1.848(16) . ?
Re4 C20 1.933(16) . ?
Re4 C21 1.946(17) . ?
Re4 C22 1.987(16) . ?
Re4 P2 2.524(4) . ?
Re4 S4 2.547(4) . ?
Fe1 C9 1.755(17) . ?
Fe1 C11 1.785(16) . ?
Fe1 C10 1.803(15) . ?
Fe1 S2 2.276(4) . ?
Fe1 S1 2.293(4) . ?
Fe1 Fe2 2.517(3) . ?
Fe2 C13 1.759(15) . ?
Fe2 C12 1.797(16) . ?
Fe2 C14 1.820(16) . ?
Fe2 S2 2.237(5) . ?
Fe2 S1 2.315(4) . ?
Fe3 C23 1.766(18) . ?
Fe3 C24 1.774(18) . ?
Fe3 C25 1.814(17) . ?
Fe3 S3 2.273(5) . ?
Fe3 S4 2.284(4) . ?
Fe3 Fe4 2.497(3) . ?
Fe4 C26 1.785(17) . ?
Fe4 C27 1.794(17) . ?
Fe4 C28 1.839(16) . ?
Fe4 S3 2.250(4) . ?
Fe4 S4 2.320(5) . ?
S2 S3 2.127(5) . ?
P1 C31 1.851(16) . ?
P1 C41 1.875(14) . ?
P2 C61 1.877(14) . ?
P2 C51 1.886(14) . ?
O1 C1 1.148(16) . ?
O2 C2 1.158(18) . ?
O3 C3 1.146(16) . ?
O41 C4 1.18(2) . ?
O42 C4 1.18(2) . ?
O5 C5 1.132(17) . ?
O6 C6 1.124(17) . ?
O7 C7 1.165(19) . ?
O8 C8 1.133(18) . ?
O9 C9 1.150(17) . ?
O10 C10 1.124(15) . ?
O11 C11 1.174(18) . ?
O12 C12 1.127(17) . ?
O13 C13 1.158(16) . ?
O14 C14 1.124(17) . ?
O15 C15 1.110(18) . ?
O16 C16 1.141(15) . ?
O17 C17 1.091(18) . ?
O18 C18 1.146(17) . ?
O19 C19 1.216(17) . ?
O20 C20 1.169(17) . ?
O21 C21 1.153(18) . ?
O22 C22 1.134(17) . ?
O23 C23 1.155(19) . ?
O24 C24 1.152(19) . ?
O25 C25 1.099(18) . ?
O26 C26 1.126(18) . ?
O27 C27 1.131(18) . ?
O28 C28 1.111(16) . ?
C31 C32 1.50(2) . ?
C31 C36 1.56(2) . ?
C32 C33 1.51(2) . ?
C33 C34 1.51(2) . ?
C34 C35 1.49(2) . ?
C35 C36 1.53(2) . ?
C41 C46 1.37(2) . ?
C41 C42 1.45(2) . ?
C42 C43 1.60(3) . ?
C43 C44 1.54(3) . ?
C44 C45 1.39(3) . ?
C45 C46 1.57(2) . ?
C51 C56 1.545(18) . ?
C51 C52 1.551(17) . ?
C52 C53 1.497(18) . ?
C53 C54 1.497(19) . ?
C54 C55 1.50(2) . ?
C55 C56 1.55(2) . ?
C61 C66 1.48(2) . ?
C61 C62 1.500(19) . ?
C62 C63 1.51(2) . ?
C63 C64 1.52(2) . ?
C64 C65 1.50(2) . ?
C65 C66 1.52(2) . ?
Cl1 C100 1.60(5) . ?
Cl1 Cl2 2.11(4) . ?
Cl2 C100 1.57(5) . ?
