#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/00/7100025.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_7100025
loop_
_publ_author_name
S.Ghosh
B.C.Noll
T.P.Fehlner
_publ_section_title
;
Condensed metallaborane clusters:
Synthesis and structure of Fe2(CO)6(h5-C5Me5RuCO)(h5-C5Me5Ru)B6H10
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b502559a
_journal_year                    2005
_chemical_formula_moiety         'C27 H40 B6 Fe2 O7 Ru2'
_chemical_formula_sum            'C27 H40 B6 Fe2 O7 Ru2'
_chemical_formula_weight         855.29
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.642(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6024(10)
_cell_length_b                   22.536(2)
_cell_length_c                   16.0264(16)
_cell_measurement_temperature    100(2)
_cell_volume                     3419.1(6)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.662
_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_Hall     -P2yn
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7100025
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Ru1 Ru 0.10751(3) 0.109730(13) 0.817937(18) 0.01197(7) Uani 1 1 d . . .
Ru2 Ru 0.27007(3) 0.124234(12) 0.603130(18) 0.01034(6) Uani 1 1 d . . .
Fe2 Fe 0.16241(6) 0.27530(2) 0.71625(3) 0.01389(11) Uani 1 1 d . . .
Fe1 Fe 0.40631(7) 0.25334(2) 0.80392(3) 0.01541(12) Uani 1 1 d . . .
B1 B 0.2153(5) 0.19321(19) 0.7868(3) 0.0140(8) Uani 1 1 d . . .
H11 H 0.303(5) 0.208(2) 0.850(3) 0.023(13) Uiso 1 1 d . . .
H12 H 0.115(7) 0.236(3) 0.784(4) 0.06(2) Uiso 1 1 d . . .
B2 B 0.2895(5) 0.20003(18) 0.6974(3) 0.0126(8) Uani 1 1 d . . .
H21 H 0.418(5) 0.219(2) 0.716(3) 0.024(13) Uiso 1 1 d . . .
H22 H 0.249(6) 0.193(2) 0.609(3) 0.034(15) Uiso 1 1 d . . .
B3 B 0.2819(5) 0.12831(18) 0.7432(3) 0.0135(8) Uani 1 1 d . . .
H3 H 0.387(5) 0.112(2) 0.785(3) 0.016(12) Uiso 1 1 d . . .
B4 B 0.1695(5) 0.07000(19) 0.6961(3) 0.0136(8) Uani 1 1 d . . .
H4 H 0.212(6) 0.028(2) 0.709(3) 0.027(14) Uiso 1 1 d . . .
B5 B -0.0084(5) 0.0785(2) 0.6962(3) 0.0166(8) Uani 1 1 d . . .
H5 H -0.095(6) 0.047(2) 0.701(3) 0.027(14) Uiso 1 1 d . . .
H56 H -0.047(5) 0.113(2) 0.636(3) 0.014(12) Uiso 1 1 d . . .
B6 B 0.0552(5) 0.0892(2) 0.6024(3) 0.0169(8) Uani 1 1 d . . .
H6 H 0.005(6) 0.062(2) 0.552(3) 0.025(13) Uiso 1 1 d . . .
H62 H 0.104(5) 0.146(2) 0.568(3) 0.017(12) Uiso 1 1 d . . .
O1 O -0.1492(4) 0.18760(15) 0.7752(2) 0.0270(7) Uani 1 1 d . . .
O2 O 0.6486(4) 0.19448(17) 0.9080(2) 0.0350(8) Uani 1 1 d . . .
O3 O 0.5783(4) 0.33781(14) 0.7274(2) 0.0275(7) Uani 1 1 d . . .
O4 O 0.3279(4) 0.34027(16) 0.9241(2) 0.0366(9) Uani 1 1 d . . .
O5 O 0.2847(4) 0.33845(16) 0.5871(2) 0.0334(8) Uani 1 1 d . . .
O6 O 0.0404(5) 0.38111(15) 0.7857(2) 0.0403(10) Uani 1 1 d . . .
O7 O -0.0876(4) 0.24300(15) 0.5928(2) 0.0334(8) Uani 1 1 d . . .
C1 C 0.2454(5) 0.08966(18) 0.9458(2) 0.0189(8) Uani 1 1 d . . .
C2 C 0.2294(5) 0.03594(17) 0.8983(2) 0.0186(8) Uani 1 1 d . . .
C3 C 0.0829(5) 0.02118(17) 0.8806(2) 0.0176(8) Uani 1 1 d . . .
C4 C 0.0070(5) 0.06597(17) 0.9174(2) 0.0174(8) Uani 1 1 d . . .
C5 C 0.1086(5) 0.10879(17) 0.9566(2) 0.0170(8) Uani 1 1 d . . .
C6 C 0.3835(5) 0.1179(2) 0.9838(3) 0.0270(10) Uani 1 1 d . . .
H6A H 0.4234 0.0969 1.0359 0.032 Uiso 1 1 calc R . .
H6B H 0.3674 0.1596 0.9970 0.032 Uiso 1 1 calc R . .
H6C H 0.4494 0.1157 0.9434 0.032 Uiso 1 1 calc R . .
C7 C 0.3477(6) -0.0020(2) 0.8787(3) 0.0286(10) Uani 1 1 d . . .
H7A H 0.4357 0.0209 0.8878 0.034 Uiso 1 1 calc R . .
H7B H 0.3268 -0.0150 0.8196 0.034 Uiso 1 1 calc R . .
H7C H 0.3582 -0.0368 0.9159 0.034 Uiso 1 1 calc R . .
C8 C 0.0224(6) -0.03396(18) 0.8384(3) 0.0264(10) Uani 1 1 d . . .
H8A H 0.0254 -0.0657 0.8804 0.032 Uiso 1 1 calc R . .
H8B H 0.0776 -0.0458 0.7949 0.032 Uiso 1 1 calc R . .
H8C H -0.0758 -0.0268 0.8119 0.032 Uiso 1 1 calc R . .
C9 C -0.1486(5) 0.0646(2) 0.9196(3) 0.0246(9) Uani 1 1 d . . .
H9A H -0.1668 0.0384 0.9655 0.030 Uiso 1 1 calc R . .
H9B H -0.1990 0.0496 0.8655 0.030 Uiso 1 1 calc R . .
H9C H -0.1815 0.1047 0.9293 0.030 Uiso 1 1 calc R . .
C10 C 0.0791(6) 0.16185(19) 1.0082(3) 0.0254(9) Uani 1 1 d . . .
H10A H 0.0816 0.1498 1.0672 0.030 Uiso 1 1 calc R . .
H10B H -0.0144 0.1779 0.9855 0.030 Uiso 1 1 calc R . .
H10C H 0.1510 0.1923 1.0055 0.030 Uiso 1 1 calc R . .
C11 C 0.3499(4) 0.04332(17) 0.5458(2) 0.0149(7) Uani 1 1 d . . .
C12 C 0.4642(4) 0.07061(17) 0.6022(2) 0.0159(7) Uani 1 1 d . . .
C13 C 0.4852(4) 0.12862(18) 0.5709(3) 0.0186(8) Uani 1 1 d . . .
C14 C 0.3853(5) 0.13773(17) 0.4953(3) 0.0181(8) Uani 1 1 d . . .
C15 C 0.3017(5) 0.08507(17) 0.4797(2) 0.0168(8) Uani 1 1 d . . .
C16 C 0.3024(5) -0.01989(18) 0.5500(3) 0.0218(8) Uani 1 1 d . . .
H16A H 0.2032 -0.0232 0.5232 0.026 Uiso 1 1 calc R . .
H16B H 0.3123 -0.0323 0.6094 0.026 Uiso 1 1 calc R . .
H16C H 0.3606 -0.0454 0.5203 0.026 Uiso 1 1 calc R . .
C17 C 0.5529(5) 0.0413(2) 0.6772(3) 0.0259(9) Uani 1 1 d . . .
H17A H 0.6264 0.0172 0.6580 0.031 Uiso 1 1 calc R . .
H17B H 0.4930 0.0158 0.7059 0.031 Uiso 1 1 calc R . .
H17C H 0.5971 0.0717 0.7167 0.031 Uiso 1 1 calc R . .
C18 C 0.6021(5) 0.1705(2) 0.6057(3) 0.0302(11) Uani 1 1 d . . .
H18A H 0.6826 0.1643 0.5764 0.036 Uiso 1 1 calc R . .
H18B H 0.6314 0.1630 0.6664 0.036 Uiso 1 1 calc R . .
H18C H 0.5687 0.2114 0.5972 0.036 Uiso 1 1 calc R . .
C19 C 0.3798(6) 0.1909(2) 0.4379(3) 0.0303(11) Uani 1 1 d . . .
H19A H 0.3683 0.2270 0.4701 0.036 Uiso 1 1 calc R . .
H19B H 0.2998 0.1869 0.3914 0.036 Uiso 1 1 calc R . .
H19C H 0.4678 0.1934 0.4147 0.036 Uiso 1 1 calc R . .
C20 C 0.1864(5) 0.0749(2) 0.4055(3) 0.0258(10) Uani 1 1 d . . .
H20A H 0.1265 0.1102 0.3961 0.031 Uiso 1 1 calc R . .
H20B H 0.1291 0.0408 0.4171 0.031 Uiso 1 1 calc R . .
H20C H 0.2282 0.0669 0.3549 0.031 Uiso 1 1 calc R . .
C21 C -0.0491(5) 0.15806(18) 0.7867(3) 0.0185(8) Uani 1 1 d . . .
C22 C 0.5544(5) 0.21659(19) 0.8668(3) 0.0229(9) Uani 1 1 d . . .
C23 C 0.5085(5) 0.30564(17) 0.7568(2) 0.0187(8) Uani 1 1 d . . .
C24 C 0.3564(5) 0.3067(2) 0.8771(3) 0.0257(10) Uani 1 1 d . . .
C25 C 0.2366(5) 0.31414(18) 0.6389(3) 0.0194(8) Uani 1 1 d . . .
C26 C 0.0899(5) 0.33942(18) 0.7614(3) 0.0225(9) Uani 1 1 d . . .
C27 C 0.0082(5) 0.25545(18) 0.6431(3) 0.0212(8) Uani 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
Ru1 C21 1.856(4) . ?
Ru1 B5 2.194(4) . ?
Ru1 C5 2.221(4) . ?
Ru1 C4 2.228(4) . ?
Ru1 B1 2.243(4) . ?
Ru1 B3 2.255(4) . ?
Ru1 C3 2.264(4) . ?
Ru1 C1 2.291(4) . ?
Ru1 C2 2.300(4) . ?
Ru1 B4 2.315(4) . ?
Ru2 B6 2.207(5) . ?
Ru2 C13 2.214(4) . ?
Ru2 C14 2.223(4) . ?
Ru2 C12 2.224(4) . ?
Ru2 B3 2.231(4) . ?
Ru2 C15 2.233(4) . ?
Ru2 C11 2.234(4) . ?
Ru2 B4 2.264(4) . ?
Ru2 B2 2.267(4) . ?
Ru2 H22 1.56(5) . ?
Ru2 H62 1.68(5) . ?
Fe2 C25 1.763(4) . ?
Fe2 C27 1.784(4) . ?
Fe2 C26 1.807(4) . ?
Fe2 B2 2.141(4) . ?
Fe2 B1 2.183(4) . ?
Fe2 Fe1 2.5694(9) . ?
Fe2 H12 1.53(6) . ?
Fe1 C23 1.781(4) . ?
Fe1 C24 1.800(5) . ?
Fe1 C22 1.801(5) . ?
Fe1 B2 2.231(4) . ?
Fe1 B1 2.260(5) . ?
Fe1 H11 1.67(5) . ?
Fe1 H21 1.63(5) . ?
B1 B2 1.711(6) . ?
B1 B3 1.785(6) . ?
B1 H11 1.24(5) . ?
B1 H12 1.36(7) . ?
B2 B3 1.782(6) . ?
B2 H21 1.29(5) . ?
B2 H22 1.42(5) . ?
B3 B4 1.786(6) . ?
B3 H3 1.18(5) . ?
B4 B5 1.719(7) . ?
B4 B6 1.759(6) . ?
B4 H4 1.03(5) . ?
B5 B6 1.732(7) . ?
B5 H5 1.11(5) . ?
B5 H56 1.25(4) . ?
B6 H56 1.31(5) . ?
B6 H6 1.06(5) . ?
B6 H62 1.50(5) . ?
O1 C21 1.158(5) . ?
O2 C22 1.141(5) . ?
O3 C23 1.141(5) . ?
O4 C24 1.133(5) . ?
O5 C25 1.154(5) . ?
O6 C26 1.151(5) . ?
O7 C27 1.152(5) . ?
C1 C5 1.421(6) . ?
C1 C2 1.424(6) . ?
C1 C6 1.505(6) . ?
C2 C3 1.427(6) . ?
C2 C7 1.497(6) . ?
C3 C4 1.430(6) . ?
C3 C8 1.486(6) . ?
C4 C5 1.440(6) . ?
C4 C9 1.500(6) . ?
C5 C10 1.507(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C15 1.435(5) . ?
C11 C12 1.438(5) . ?
C11 C16 1.501(6) . ?
C12 C13 1.427(6) . ?
C12 C17 1.505(6) . ?
C13 C14 1.429(6) . ?
C13 C18 1.500(6) . ?
C14 C15 1.431(6) . ?
C14 C19 1.506(6) . ?
C15 C20 1.500(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
