#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/21/4062105.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_4062105
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         'C27 H25 Fe2 O14 P Re2 Te2'
_chemical_formula_sum            'C27 H25 Fe2 O14 P Re2 Te2'
_chemical_formula_weight         1343.74
_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                68.577(1)
_cell_angle_beta                 87.538(1)
_cell_angle_gamma                89.335(1)
_cell_formula_units_Z            2
_cell_length_a                   9.2896(4)
_cell_length_b                   13.0401(6)
_cell_length_c                   15.9914(8)
_cell_measurement_temperature    153(2)
_cell_volume                     1801.63(14)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    2.477
_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               4062105
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 -0.23408(3) 0.73591(2) 0.176391(18) 0.01634(6) Uani 1 1 d . . .
Te2 Te -0.37760(3) 0.75946(2) -0.01767(2) 0.02685(8) Uani 1 1 d . . .
Re1 Re -0.434847(17) 0.874018(12) 0.214901(11) 0.01491(5) Uani 1 1 d . . .
Re2 Re -0.090710(17) 0.684334(12) 0.336081(11) 0.01533(5) Uani 1 1 d . . .
Fe1 Fe -0.11661(7) 0.74325(5) 0.02769(4) 0.02355(14) Uani 1 1 d . . .
Fe2 Fe -0.30981(7) 0.58976(5) 0.11535(4) 0.02108(14) Uani 1 1 d . . .
P1 P -0.26307(11) 0.83414(8) 0.34323(7) 0.0140(2) Uani 1 1 d . . .
O1 O -0.2586(4) 1.0862(3) 0.1037(2) 0.0350(8) Uani 1 1 d . . .
C1 C -0.3187(5) 1.0081(4) 0.1441(3) 0.0236(9) Uani 1 1 d . . .
O2 O -0.6284(4) 1.0109(3) 0.2936(3) 0.0367(9) Uani 1 1 d . . .
C2 C -0.5569(5) 0.9596(3) 0.2640(3) 0.0226(9) Uani 1 1 d . . .
O3 O -0.6140(4) 0.6590(3) 0.3147(2) 0.0357(8) Uani 1 1 d . . .
C3 C -0.5474(5) 0.7366(4) 0.2804(3) 0.0225(9) Uani 1 1 d . . .
O4 O -0.6434(4) 0.9278(3) 0.0588(2) 0.0350(8) Uani 1 1 d . . .
C4 C -0.5620(5) 0.9042(3) 0.1150(3) 0.0221(9) Uani 1 1 d . . .
O5 O 0.0645(4) 0.6482(3) 0.5101(2) 0.0363(8) Uani 1 1 d . . .
C5 C 0.0023(5) 0.6620(3) 0.4466(3) 0.0221(9) Uani 1 1 d . . .
O6 O 0.1149(4) 0.5045(3) 0.3158(3) 0.0369(8) Uani 1 1 d . . .
C6 C 0.0370(5) 0.5702(3) 0.3204(3) 0.0241(9) Uani 1 1 d . . .
O7 O 0.1475(4) 0.8588(3) 0.2372(2) 0.0337(8) Uani 1 1 d . . .
C7 C 0.0590(5) 0.7973(3) 0.2714(3) 0.0215(9) Uani 1 1 d . . .
O8 O -0.3329(4) 0.5124(3) 0.4333(3) 0.0403(9) Uani 1 1 d . . .
C8 C -0.2456(5) 0.5742(3) 0.3984(3) 0.0217(9) Uani 1 1 d . . .
O9 O -0.0443(4) 0.9728(3) -0.0808(3) 0.0549(11) Uani 1 1 d . . .
C9 C -0.0724(5) 0.8847(4) -0.0374(4) 0.0349(12) Uani 1 1 d . . .
O10 O -0.0343(5) 0.6342(4) -0.0975(3) 0.0636(13) Uani 1 1 d . . .
C10 C -0.0686(6) 0.6777(4) -0.0491(3) 0.0381(12) Uani 1 1 d . . .
O11 O 0.1586(4) 0.6902(3) 0.1158(3) 0.0519(11) Uani 1 1 d . . .
C11 C 0.0502(6) 0.7075(4) 0.0825(3) 0.0346(12) Uani 1 1 d . . .
O12 O -0.1508(4) 0.4291(3) 0.2580(3) 0.0455(10) Uani 1 1 d . . .
C12 C -0.2113(5) 0.4932(3) 0.2009(3) 0.0280(10) Uani 1 1 d . . .
O13 O -0.6049(4) 0.5274(3) 0.1899(2) 0.0379(8) Uani 1 1 d . . .
C13 C -0.4891(5) 0.5530(3) 0.1620(3) 0.0254(10) Uani 1 1 d . . .
O14 O -0.2928(5) 0.4498(3) 0.0089(3) 0.0537(11) Uani 1 1 d . . .
C14 C -0.2983(6) 0.5062(4) 0.0489(3) 0.0318(11) Uani 1 1 d . . .
C21 C -0.3568(4) 0.8086(3) 0.4555(3) 0.0176(8) Uani 1 1 d . . .
H21 H -0.3730 0.8829 0.4590 0.021 Uiso 1 1 calc R . .
C22 C -0.2669(5) 0.7446(4) 0.5360(3) 0.0229(9) Uani 1 1 d . . .
H22A H -0.2505 0.6691 0.5369 0.027 Uiso 1 1 calc R . .
H22B H -0.1718 0.7810 0.5290 0.027 Uiso 1 1 calc R . .
C23 C -0.3396(5) 0.7380(4) 0.6251(3) 0.0285(10) Uani 1 1 d . . .
H23A H -0.3460 0.8128 0.6274 0.034 Uiso 1 1 calc R . .
H23B H -0.2805 0.6922 0.6752 0.034 Uiso 1 1 calc R . .
C24 C -0.4907(5) 0.6882(4) 0.6369(3) 0.0310(11) Uani 1 1 d . . .
H24A H -0.4835 0.6099 0.6431 0.037 Uiso 1 1 calc R . .
H24B H -0.5385 0.6910 0.6925 0.037 Uiso 1 1 calc R . .
C25 C -0.5808(5) 0.7503(4) 0.5570(3) 0.0254(10) Uani 1 1 d . . .
H25A H -0.5973 0.8263 0.5551 0.030 Uiso 1 1 calc R . .
H25B H -0.6757 0.7137 0.5644 0.030 Uiso 1 1 calc R . .
C26 C -0.5064(4) 0.7549(3) 0.4681(3) 0.0211(9) Uani 1 1 d . . .
H26A H -0.5664 0.7976 0.4174 0.025 Uiso 1 1 calc R . .
H26B H -0.4965 0.6792 0.4680 0.025 Uiso 1 1 calc R . .
C31 C -0.1599(4) 0.9638(3) 0.3240(3) 0.0160(8) Uani 1 1 d . . .
H31 H -0.1109 0.9834 0.2633 0.019 Uiso 1 1 calc R . .
C32 C -0.0390(5) 0.9562(3) 0.3889(3) 0.0215(9) Uani 1 1 d . . .
H32A H -0.0815 0.9446 0.4495 0.026 Uiso 1 1 calc R . .
H32B H 0.0236 0.8926 0.3934 0.026 Uiso 1 1 calc R . .
C33 C 0.0505(5) 1.0615(3) 0.3552(3) 0.0277(10) Uani 1 1 d . . .
H33A H 0.0964 1.0710 0.2958 0.033 Uiso 1 1 calc R . .
H33B H 0.1279 1.0554 0.3974 0.033 Uiso 1 1 calc R . .
C34 C -0.0416(5) 1.1623(4) 0.3468(4) 0.0365(13) Uani 1 1 d . . .
H34A H -0.0800 1.1568 0.4070 0.044 Uiso 1 1 calc R . .
H34B H 0.0183 1.2298 0.3215 0.044 Uiso 1 1 calc R . .
C35 C -0.1657(5) 1.1693(3) 0.2859(4) 0.0299(11) Uani 1 1 d . . .
H35A H -0.2289 1.2316 0.2842 0.036 Uiso 1 1 calc R . .
H35B H -0.1270 1.1835 0.2240 0.036 Uiso 1 1 calc R . .
C36 C -0.2535(5) 1.0634(3) 0.3187(3) 0.0222(9) Uani 1 1 d . . .
H36A H -0.3322 1.0700 0.2773 0.027 Uiso 1 1 calc R . .
H36B H -0.2977 1.0519 0.3789 0.027 Uiso 1 1 calc R . .
C41 C -0.3872(7) 0.7146(5) -0.1339(3) 0.0516(16) Uani 1 1 d . . .
H41A H -0.3319 0.6471 -0.1241 0.077 Uiso 1 1 calc R . .
H41B H -0.3463 0.7742 -0.1866 0.077 Uiso 1 1 calc R . .
H41C H -0.4878 0.7021 -0.1438 0.077 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 2.5432(7) . ?
Te1 Fe2 2.5552(6) . ?
Te1 Re1 2.7811(3) . ?
Te1 Re2 2.7864(3) . ?
Te2 C41 2.147(5) . ?
Te2 Fe2 2.5422(7) . ?
Te2 Fe1 2.5448(7) . ?
Re1 C2 1.919(4) . ?
Re1 C4 1.948(5) . ?
Re1 C3 1.995(5) . ?
Re1 C1 1.999(5) . ?
Re1 P1 2.5516(10) . ?
Re2 C5 1.925(5) . ?
Re2 C6 1.973(4) . ?
Re2 C7 1.997(4) . ?
Re2 C8 2.001(4) . ?
Re2 P1 2.5432(10) . ?
Fe1 C10 1.774(5) . ?
Fe1 C11 1.786(6) . ?
Fe1 C9 1.798(5) . ?
Fe1 Fe2 2.6476(9) . ?
Fe2 C12 1.766(5) . ?
Fe2 C14 1.778(5) . ?
Fe2 C13 1.792(5) . ?
P1 C31 1.872(4) . ?
P1 C21 1.879(4) . ?
O1 C1 1.126(5) . ?
O2 C2 1.143(5) . ?
O3 C3 1.135(5) . ?
O4 C4 1.151(5) . ?
O5 C5 1.145(5) . ?
O6 C6 1.136(5) . ?
O7 C7 1.129(5) . ?
O8 C8 1.125(5) . ?
O9 C9 1.131(6) . ?
O10 C10 1.148(6) . ?
O11 C11 1.140(6) . ?
O12 C12 1.150(5) . ?
O13 C13 1.152(6) . ?
O14 C14 1.137(5) . ?
C21 C22 1.531(6) . ?
C21 C26 1.536(6) . ?
C22 C23 1.524(6) . ?
C23 C24 1.529(7) . ?
C24 C25 1.520(6) . ?
C25 C26 1.534(6) . ?
C31 C36 1.532(5) . ?
C31 C32 1.539(6) . ?
C32 C33 1.521(6) . ?
C33 C34 1.527(6) . ?
C34 C35 1.522(6) . ?
C35 C36 1.519(6) . ?
