#------------------------------------------------------------------------------
#$Date: 2018-08-18 13:21:17 +0300 (Sat, 18 Aug 2018) $
#$Revision: 209900 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/13/4061324.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_4061324
loop_
_publ_author_name
'Wedge, Timothy J.'
'Herzog, Axel'
'Huertas, Ramon'
'Lee, Mark W.'
'Knobler, Carolyn B.'
'Hawthorne, M. Frederick'
_publ_section_title
;
 Metal--Metal Communication through Carborane Cages Supporting
 Electroactive [η5-CpFe(CO)2] Substituents
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              482
_journal_page_last               489
_journal_paper_doi               10.1021/om030514h
_journal_volume                  23
_journal_year                    2004
_chemical_formula_moiety         '[C5H5 (CO)2 Fe]2 C2B10H10'
_chemical_formula_sum            'C16 H18 B8 Fe2 O4'
_chemical_formula_weight         472.48
_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                 110.727(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.781(2)
_cell_length_b                   12.539(2)
_cell_length_c                   13.112(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2119.0(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.481
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4061324
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
Fe1 Fe 0.12794(4) 0.21525(4) 0.76164(4) 0.04706(17) Uani 1 1 d . . .
Fe2 Fe 0.37116(4) 0.74090(4) 0.71259(4) 0.04760(17) Uani 1 1 d . . .
C6A C 0.0135(3) 0.2506(3) 0.6537(3) 0.0558(10) Uani 1 1 d . . .
O6A O -0.0626(2) 0.2698(2) 0.5855(2) 0.0810(9) Uani 1 1 d . . .
C7A C 0.0802(3) 0.2661(3) 0.8591(3) 0.0575(10) Uani 1 1 d . . .
O7A O 0.0462(2) 0.2992(3) 0.9204(2) 0.0862(9) Uani 1 1 d . . .
C6D C 0.4844(3) 0.7104(3) 0.8227(3) 0.0601(10) Uani 1 1 d . . .
O6D O 0.5594(2) 0.6925(3) 0.8939(3) 0.0906(10) Uani 1 1 d . . .
C7D C 0.4173(3) 0.6830(3) 0.6162(3) 0.0645(11) Uani 1 1 d . . .
O7D O 0.4476(3) 0.6483(3) 0.5530(2) 0.1021(11) Uani 1 1 d . . .
C1L C 0.1693(5) 0.0947(4) 0.6744(4) 0.0808(15) Uani 1 1 d . . .
H1L H 0.146(3) 0.097(3) 0.605(3) 0.105 Uiso 1 1 d . . .
C2L C 0.2587(4) 0.1366(4) 0.7526(5) 0.0800(15) Uani 1 1 d . . .
H2L H 0.313(3) 0.179(4) 0.748(4) 0.104 Uiso 1 1 d . . .
C3L C 0.2524(3) 0.1204(3) 0.8560(4) 0.0726(12) Uani 1 1 d . . .
H3L H 0.303(3) 0.147(3) 0.923(3) 0.094 Uiso 1 1 d . . .
C4L C 0.1592(4) 0.0672(3) 0.8396(4) 0.0701(12) Uani 1 1 d . . .
H4L H 0.132(3) 0.047(3) 0.897(3) 0.091 Uiso 1 1 d . . .
C5L C 0.1079(4) 0.0511(3) 0.7298(4) 0.0785(13) Uani 1 1 d . . .
H5L H 0.033(3) 0.023(3) 0.693(3) 0.102 Uiso 1 1 d . . .
C1 C 0.1945(2) 0.3573(3) 0.7541(3) 0.0436(8) Uiso 1 1 d . . .
B2 B 0.3158(3) 0.3882(4) 0.8016(4) 0.0555(11) Uiso 1 1 d . . .
H2 H 0.379(2) 0.332(3) 0.846(3) 0.072 Uiso 1 1 d . . .
B3 B 0.2186(3) 0.4573(4) 0.8373(4) 0.0593(12) Uiso 1 1 d . . .
H3 H 0.200(2) 0.451(3) 0.908(3) 0.077 Uiso 1 1 d . . .
B4 B 0.1376(4) 0.4644(3) 0.6964(3) 0.0535(11) Uiso 1 1 d . . .
H4 H 0.053(2) 0.468(2) 0.650(2) 0.070 Uiso 1 1 d . . .
B5 B 0.2347(3) 0.3947(3) 0.6588(3) 0.0471(10) Uiso 1 1 d . . .
H5 H 0.227(2) 0.344(3) 0.595(2) 0.061 Uiso 1 1 d . . .
B6 B 0.3439(3) 0.4831(3) 0.7127(3) 0.0496(10) Uiso 1 1 d . . .
H6 H 0.411(2) 0.476(2) 0.686(2) 0.064 Uiso 1 1 d . . .
B7 B 0.3326(3) 0.5270(4) 0.8386(4) 0.0599(12) Uiso 1 1 d . . .
H7 H 0.395(2) 0.555(3) 0.916(3) 0.078 Uiso 1 1 d . . .
B8 B 0.2070(3) 0.5809(4) 0.7658(4) 0.0583(12) Uiso 1 1 d . . .
H8 H 0.153(2) 0.653(3) 0.769(2) 0.076 Uiso 1 1 d . . .
B9 B 0.2177(3) 0.5368(3) 0.6380(3) 0.0478(10) Uiso 1 1 d . . .
H9 H 0.184(2) 0.572(2) 0.560(2) 0.062 Uiso 1 1 d . . .
C10 C 0.3068(2) 0.6000(3) 0.7310(3) 0.0428(8) Uiso 1 1 d . . .
C1D C 0.2825(3) 0.8408(3) 0.7726(4) 0.0625(11) Uani 1 1 d . . .
H1D H 0.265(3) 0.817(3) 0.832(3) 0.081 Uiso 1 1 d . . .
C2D C 0.3717(3) 0.8954(3) 0.7712(4) 0.0639(11) Uani 1 1 d . . .
H2D H 0.424(3) 0.916(3) 0.829(3) 0.083 Uiso 1 1 d . . .
C3D C 0.3702(3) 0.9010(3) 0.6643(4) 0.0653(12) Uani 1 1 d . . .
H3D H 0.419(3) 0.925(3) 0.641(3) 0.085 Uiso 1 1 d . . .
C4D C 0.2779(3) 0.8503(3) 0.5982(4) 0.0705(12) Uani 1 1 d . . .
H4D H 0.256(3) 0.834(3) 0.522(3) 0.092 Uiso 1 1 d . . .
C5D C 0.2238(3) 0.8139(3) 0.6633(4) 0.0643(11) Uani 1 1 d . . .
H5D H 0.164(3) 0.769(3) 0.642(3) 0.084 Uiso 1 1 d . . .
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
Fe1 C7A 1.752(4) . ?
Fe1 C6A 1.763(4) . ?
Fe1 C1 2.021(3) . ?
Fe1 C4L 2.089(4) . ?
Fe1 C1L 2.093(4) . ?
Fe1 C2L 2.094(4) . ?
Fe1 C3L 2.094(4) . ?
Fe1 C5L 2.098(4) . ?
Fe2 C6D 1.752(4) . ?
Fe2 C7D 1.759(4) . ?
Fe2 C10 2.030(3) . ?
Fe2 C2D 2.083(4) . ?
Fe2 C1D 2.089(4) . ?
Fe2 C4D 2.102(4) . ?
Fe2 C3D 2.104(4) . ?
Fe2 C5D 2.110(4) . ?
C6A O6A 1.137(4) . ?
C7A O7A 1.141(4) . ?
C6D O6D 1.143(4) . ?
C7D O7D 1.139(4) . ?
C1L C2L 1.396(7) . ?
C1L C5L 1.406(6) . ?
C2L C3L 1.404(6) . ?
C3L C4L 1.394(6) . ?
C4L C5L 1.375(6) . ?
C1 B4 1.604(5) . ?
C1 B5 1.606(5) . ?
C1 B2 1.611(5) . ?
C1 B3 1.618(5) . ?
B2 B3 1.792(6) . ?
B2 B7 1.800(6) . ?
B2 B6 1.802(6) . ?
B2 B5 1.811(6) . ?
B3 B8 1.789(6) . ?
B3 B7 1.792(6) . ?
B3 B4 1.791(6) . ?
B4 B9 1.796(6) . ?
B4 B5 1.807(6) . ?
B4 B8 1.806(6) . ?
B5 B6 1.800(6) . ?
B5 B9 1.804(6) . ?
B6 C10 1.599(5) . ?
B6 B9 1.798(6) . ?
B6 B7 1.799(6) . ?
B7 C10 1.612(5) . ?
B7 B8 1.787(6) . ?
B8 C10 1.611(5) . ?
B8 B9 1.819(6) . ?
B9 C10 1.601(5) . ?
C1D C2D 1.413(5) . ?
C1D C5D 1.414(6) . ?
C2D C3D 1.397(5) . ?
C3D C4D 1.412(5) . ?
C4D C5D 1.394(6) . ?
