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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008494.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_1008494
loop_
_publ_author_name
'Agron, P A'
'Ellison, R D'
'Levy, H A'
_publ_section_title
;
Structure of iron dirhenium tetradecacarbonyl,
(Re(CO)₅Fe(CO)₄Re(CO)₅)
;
_journal_coden_ASTM              ACSCEE
_journal_name_full               'Acta Crystallographica C (39,1983-)'
_journal_page_first              913
_journal_page_last               916
_journal_volume                  47
_journal_year                    1991
_chemical_formula_structural     '(Fe (C O)4 (Re (C O)5)2)'
_chemical_formula_sum            'C14 Fe O14 Re2'
_chemical_name_systematic        Tetracarbonylbis(pentacarbonylrhenio)iron
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.31(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.062(1)
_cell_length_b                   14.679(1)
_cell_length_c                   11.816(1)
_cell_volume                     2075.1
_refine_ls_R_factor_all          0.049
_cod_original_formula_sum        'Fe O14 Re2'
_cod_database_code               1008494
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Fe1 Fe0 2 a 0. 0. 0. 1. 0 d
Re1 Re0 4 i 0.22216(5) 0. 0.93596(4) 1. 0 d
C1 C2+ 4 i 0.0549(13) 0. 0.1446(15) 1. 0 d
C2 C2+ 4 g 0. 0.1215(13) 0. 1. 0 d
C3 C2+ 8 j 0.1703(8) 0.0954(7) 0.8228(9) 1. 0 d
C4 C2+ 4 i 0.3680(14) 0. 0.8968(12) 1. 0 d
C5 C2+ 8 j 0.2584(9) 0.0974(8) 0.0517(8) 1. 0 d
O1 O2- 4 i 0.0904(11) 0. 0.2393(10) 1. 0 d
O2 O2- 4 g 0. 0.2003(9) 0. 1. 0 d
O3 O2- 8 j 0.1417(7) 0.1506(6) 0.7573(7) 1. 0 d
O4 O2- 4 i 0.4593(10) 0. 0.8709(10) 1. 0 d
O5 O2- 8 j 0.2815(8) 0.1567(6) 0.1141(7) 1. 0 d
Fe2 Fe0 2 d 0. 0.5 0.5 1. 0 d
Re2 Re0 4 h 0. 0.3058(4) 0.5 1. 0 d
C6 C2+ 4 i 0.1216(3) 0.5 0.4358(12) 1. 0 d
C7 C2+ 4 i 0.0817(12) 0.5 0.6353(12) 1. 0 d
C8 C2+ 4 h 0. 0.1742(11) 0.5 1. 0 d
C9 C2+ 8 j 0.1590(9) 0.3158(7) 0.5674(9) 1. 0 d
C10 C2+ 8 j 0.0460(8) 0.3080(6) 0.3440(8) 1. 0 d
O6 O2- 4 i 0.2075(9) 0.5 0.3915(10) 1. 0 d
O7 O2- 4 i 0.1392(8) 0.5 0.7229(8) 1. 0 d
O8 O2- 4 h 0. 0.0969(7) 0.5 1. 0 d
O9 O2- 8 j 0.2491(6) 0.3227(6) 0.6092(7) 1. 0 d
O10 O2- 8 j 0.0719(7) 0.3100(6) 0.2529(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe0 0.000
Re0 0.000
C2+ 2.000
O2- -2.000
