#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/21/4062108.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_4062108
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 Te4'
_chemical_formula_sum            'C52 H44 Fe4 O28 P2 Re4 Te4'
_chemical_formula_weight         2657.41
_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                108.910(4)
_cell_angle_beta                 90.285(4)
_cell_angle_gamma                102.955(4)
_cell_formula_units_Z            1
_cell_length_a                   9.351(2)
_cell_length_b                   12.026(3)
_cell_length_c                   17.270(4)
_cell_measurement_temperature    153(2)
_cell_volume                     1784.0(7)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    2.473
_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               4062108
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
Te1 Te 0.28356(9) 0.67137(7) 0.28236(5) 0.0253(2) Uani 1 1 d . . .
Te2 Te 0.46818(10) 0.88120(8) 0.44430(6) 0.0337(2) Uani 1 1 d . . .
Re1 Re 0.08689(6) 0.50707(5) 0.15566(3) 0.03135(16) Uani 1 1 d . . .
Re2 Re 0.45011(6) 0.51351(5) 0.29587(4) 0.03162(16) Uani 1 1 d . . .
Fe1 Fe 0.3958(2) 0.89366(16) 0.30646(12) 0.0322(5) Uani 1 1 d . . .
Fe2 Fe 0.1962(2) 0.82388(16) 0.40077(12) 0.0306(4) Uani 1 1 d . . .
P1 P 0.2263(4) 0.3744(3) 0.1983(2) 0.0306(8) Uani 1 1 d . . .
O1 O -0.0667(12) 0.6842(10) 0.1123(7) 0.057(3) Uani 1 1 d . . .
C1 C -0.0081(15) 0.6223(12) 0.1301(8) 0.035(3) Uani 1 1 d . . .
O2 O -0.1369(13) 0.2986(10) 0.0300(7) 0.069(4) Uani 1 1 d . . .
C2 C -0.053(2) 0.3741(13) 0.0735(9) 0.052(4) Uani 1 1 d . . .
O3 O 0.3218(13) 0.5435(11) 0.0315(7) 0.068(4) Uani 1 1 d . . .
C3 C 0.2349(19) 0.5286(13) 0.0758(9) 0.047(4) Uani 1 1 d . . .
O4 O -0.1205(12) 0.5014(9) 0.2944(7) 0.056(3) Uani 1 1 d . . .
C4 C -0.0438(18) 0.5004(12) 0.2431(9) 0.042(4) Uani 1 1 d . . .
O5 O 0.5928(12) 0.2991(10) 0.2752(10) 0.092(5) Uani 1 1 d . . .
C5 C 0.5403(15) 0.3780(14) 0.2853(10) 0.050(4) Uani 1 1 d . . .
O6 O 0.6207(14) 0.5738(11) 0.1538(8) 0.074(4) Uani 1 1 d . . .
C6 C 0.5516(18) 0.5462(13) 0.2018(9) 0.046(4) Uani 1 1 d . . .
O7 O 0.7178(11) 0.6809(10) 0.4175(7) 0.054(3) Uani 1 1 d . . .
C7 C 0.6178(18) 0.6256(12) 0.3736(9) 0.044(4) Uani 1 1 d . . .
O8 O 0.3027(15) 0.4885(12) 0.4519(8) 0.081(4) Uani 1 1 d . . .
C8 C 0.3533(18) 0.4988(13) 0.3932(9) 0.044(4) Uani 1 1 d . . .
O9 O 0.4601(13) 1.1586(10) 0.3754(7) 0.065(3) Uani 1 1 d . . .
C9 C 0.4337(16) 1.0535(14) 0.3489(10) 0.047(4) Uani 1 1 d . . .
O10 O 0.6644(14) 0.8596(11) 0.2288(8) 0.074(4) Uani 1 1 d . . .
C10 C 0.5627(16) 0.8763(13) 0.2594(10) 0.047(4) Uani 1 1 d . . .
O11 O 0.2101(15) 0.8898(10) 0.1684(8) 0.073(4) Uani 1 1 d . . .
C11 C 0.2852(18) 0.8898(12) 0.2236(10) 0.048(4) Uani 1 1 d . . .
O12 O 0.0761(13) 0.6626(10) 0.4928(7) 0.069(4) Uani 1 1 d . . .
C12 C 0.1239(17) 0.7255(16) 0.4576(9) 0.050(4) Uani 1 1 d . . .
O13 O 0.1565(11) 1.0515(9) 0.5173(7) 0.060(3) Uani 1 1 d . . .
C13 C 0.1724(15) 0.9611(14) 0.4701(9) 0.040(4) Uani 1 1 d . . .
O14 O -0.0717(11) 0.7929(9) 0.2985(7) 0.052(3) Uani 1 1 d . . .
C14 C 0.0363(17) 0.8064(12) 0.3387(8) 0.038(3) Uani 1 1 d . . .
C21 C 0.2808(18) 0.2515(13) 0.1118(10) 0.058(4) Uani 1 1 d U . .
H21A H 0.2899 0.1899 0.1378 0.070 Uiso 1 1 calc R . .
C22 C 0.420(2) 0.276(2) 0.0799(14) 0.123(8) Uani 1 1 d U . .
H22A H 0.4972 0.3072 0.1260 0.148 Uiso 1 1 calc R . .
H22B H 0.4223 0.3420 0.0566 0.148 Uiso 1 1 calc R . .
C23 C 0.456(2) 0.1714(17) 0.0151(13) 0.095(7) Uani 1 1 d U . .
H23A H 0.5412 0.2029 -0.0122 0.114 Uiso 1 1 calc R . .
H23B H 0.4881 0.1191 0.0424 0.114 Uiso 1 1 calc R . .
C24 C 0.339(2) 0.097(2) -0.0473(13) 0.113(8) Uani 1 1 d U . .
H24A H 0.3393 0.1352 -0.0904 0.135 Uiso 1 1 calc R . .
H24B H 0.3609 0.0173 -0.0730 0.135 Uiso 1 1 calc R . .
C25 C 0.201(2) 0.080(2) -0.0212(14) 0.140(10) Uani 1 1 d U . .
H25A H 0.1862 0.0105 -0.0010 0.169 Uiso 1 1 calc R . .
H25B H 0.1297 0.0568 -0.0694 0.169 Uiso 1 1 calc R . .
C26 C 0.163(2) 0.1852(17) 0.0457(11) 0.087(6) Uani 1 1 d U . .
H26A H 0.1390 0.2425 0.0202 0.104 Uiso 1 1 calc R . .
H26B H 0.0735 0.1537 0.0699 0.104 Uiso 1 1 calc R . .
C31 C 0.1038(13) 0.2883(12) 0.2583(9) 0.036(3) Uani 1 1 d U . .
H31A H 0.0872 0.3508 0.3098 0.043 Uiso 1 1 calc R . .
C32 C 0.1826(17) 0.2084(13) 0.2851(10) 0.051(4) Uani 1 1 d U . .
H32A H 0.2832 0.2545 0.3095 0.062 Uiso 1 1 calc R . .
H32B H 0.1909 0.1383 0.2372 0.062 Uiso 1 1 calc R . .
C33 C 0.0939(17) 0.1640(16) 0.3494(11) 0.064(4) Uani 1 1 d U . .
H33A H 0.1440 0.1113 0.3677 0.076 Uiso 1 1 calc R . .
H33B H 0.0885 0.2342 0.3980 0.076 Uiso 1 1 calc R . .
C34 C -0.0631(17) 0.0927(16) 0.3111(12) 0.069(5) Uani 1 1 d U . .
H34A H -0.0580 0.0181 0.2660 0.083 Uiso 1 1 calc R . .
H34B H -0.1218 0.0688 0.3532 0.083 Uiso 1 1 calc R . .
C35 C -0.1366(15) 0.1703(14) 0.2780(10) 0.052(4) Uani 1 1 d U . .
H35A H -0.2344 0.1220 0.2502 0.062 Uiso 1 1 calc R . .
H35B H -0.1520 0.2398 0.3243 0.062 Uiso 1 1 calc R . .
C36 C -0.0458(15) 0.2160(11) 0.2188(9) 0.041(3) Uani 1 1 d U . .
H36A H -0.0961 0.2672 0.1991 0.049 Uiso 1 1 calc R . .
H36B H -0.0357 0.1467 0.1708 0.049 Uiso 1 1 calc R . .
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
Te1 Fe1 2.537(2) . ?
Te1 Fe2 2.5438(19) . ?
Te1 Re1 2.7572(11) . ?
Te1 Re2 2.7736(10) . ?
Te2 Fe2 2.523(2) . ?
Te2 Fe1 2.531(2) . ?
Te2 Te2 2.8075(18) 2_676 ?
Re1 C4 1.958(17) . ?
Re1 C1 1.962(14) . ?
Re1 C2 1.963(16) . ?
Re1 C3 1.993(17) . ?
Re1 P1 2.543(4) . ?
Re2 C8 1.952(16) . ?
Re2 C5 1.956(15) . ?
Re2 C7 1.984(16) . ?
Re2 C6 1.989(17) . ?
Re2 P1 2.566(4) . ?
Fe1 C11 1.744(17) . ?
Fe1 C9 1.771(15) . ?
Fe1 C10 1.785(15) . ?
Fe1 Fe2 2.656(3) . ?
Fe2 C13 1.759(16) . ?
Fe2 C14 1.768(15) . ?
Fe2 C12 1.795(17) . ?
P1 C21 1.895(14) . ?
P1 C31 1.906(12) . ?
O1 C1 1.131(15) . ?
O2 C2 1.113(17) . ?
O3 C3 1.143(16) . ?
O4 C4 1.142(16) . ?
O5 C5 1.129(16) . ?
O6 C6 1.141(17) . ?
O7 C7 1.131(17) . ?
O8 C8 1.152(17) . ?
O9 C9 1.163(16) . ?
O10 C10 1.116(16) . ?
O11 C11 1.181(17) . ?
O12 C12 1.136(16) . ?
O13 C13 1.170(16) . ?
O14 C14 1.172(16) . ?
C21 C22 1.42(2) . ?
C21 C26 1.47(2) . ?
C22 C23 1.50(2) . ?
C23 C24 1.44(3) . ?
C24 C25 1.36(2) . ?
C25 C26 1.52(2) . ?
C31 C36 1.496(18) . ?
C31 C32 1.512(17) . ?
C32 C33 1.550(18) . ?
C33 C34 1.54(2) . ?
C34 C35 1.516(19) . ?
C35 C36 1.495(17) . ?
