#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/17/4061734.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_4061734
loop_
_publ_author_name
'Franken, Andreas'
'McGrath, Thomas D.'
'Stone, F. Gordon A.'
_publ_section_title
;
  Synthesis and Reactivity of the Nine- and Ten-Vertex
  Iron-Monocarborane Anions [7,7,7-(CO)₃-closo-7,1-FeCB₇H₈]-
  and [6,6,6,10,10,10-(CO)₆-closo-6,1-FeCB₇H₈]-
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050584j
_journal_year                    2005
_chemical_formula_sum            'C9 H13 B7 Fe2 O6 S'
_chemical_formula_weight         436.62
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.847(2)
_cell_length_b                   14.354(2)
_cell_length_c                   16.395(3)
_cell_measurement_temperature    110(2)
_cell_volume                     3493.9(9)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.660
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               4061734
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
C1 C 0.23132(17) 0.70359(18) 0.27996(16) 0.0322(6) Uani 1 1 d . . .
H1 H 0.2651(18) 0.6851(17) 0.3296(17) 0.039 Uiso 1 1 d . . .
B2 B 0.27508(19) 0.7581(2) 0.20477(18) 0.0296(6) Uani 1 1 d . . .
H2 H 0.3448(17) 0.7833(16) 0.2134(16) 0.036 Uiso 1 1 d . . .
B3 B 0.21963(17) 0.63345(19) 0.20507(17) 0.0251(5) Uani 1 1 d . . .
H3 H 0.2467(16) 0.5616(16) 0.2145(15) 0.030 Uiso 1 1 d . . .
B4 B 0.12630(19) 0.6845(2) 0.26486(17) 0.0281(6) Uani 1 1 d . . .
H4 H 0.0856(17) 0.6533(16) 0.3123(15) 0.034 Uiso 1 1 d . . .
B5 B 0.1787(2) 0.7986(2) 0.26409(18) 0.0332(7) Uani 1 1 d . . .
H5 H 0.1753(17) 0.8526(17) 0.3105(16) 0.040 Uiso 1 1 d . . .
Fe6 Fe 0.23593(2) 0.69913(2) 0.08652(2) 0.02065(9) Uani 1 1 d . . .
B7 B 0.11534(16) 0.66383(16) 0.15634(15) 0.0197(5) Uani 1 1 d . . .
B8 B 0.08275(19) 0.77468(18) 0.20105(17) 0.0275(6) Uani 1 1 d . . .
H8 H 0.0224(18) 0.7974(16) 0.2259(16) 0.033 Uiso 1 1 d . . .
B9 B 0.18665(19) 0.82419(18) 0.15599(18) 0.0277(6) Uani 1 1 d . . .
H9 H 0.2029(17) 0.8957(17) 0.1413(15) 0.033 Uiso 1 1 d . . .
Fe10 Fe 0.08108(2) 0.77716(2) 0.074343(19) 0.02061(9) Uani 1 1 d . . .
S1 S 0.04126(4) 0.55686(4) 0.13295(4) 0.02652(14) Uani 1 1 d . . .
C11 C -0.06546(16) 0.5862(2) 0.17753(17) 0.0398(6) Uani 1 1 d . . .
H11A H -0.0935 0.6364 0.1460 0.060 Uiso 1 1 calc R . .
H11B H -0.0564 0.6069 0.2339 0.060 Uiso 1 1 calc R . .
H11C H -0.1047 0.5314 0.1770 0.060 Uiso 1 1 calc R . .
C12 C 0.0755(2) 0.46626(18) 0.2006(2) 0.0494(8) Uani 1 1 d . . .
H12A H 0.1344 0.4423 0.1835 0.074 Uiso 1 1 calc R . .
H12B H 0.0312 0.4157 0.1992 0.074 Uiso 1 1 calc R . .
H12C H 0.0799 0.4909 0.2562 0.074 Uiso 1 1 calc R . .
C61 C 0.34439(16) 0.64746(17) 0.09879(14) 0.0283(5) Uani 1 1 d . . .
O61 O 0.41400(12) 0.61514(13) 0.10510(11) 0.0393(4) Uani 1 1 d . . .
C62 C 0.27715(17) 0.78602(17) 0.01872(16) 0.0309(5) Uani 1 1 d . . .
O62 O 0.30757(13) 0.84168(12) -0.02261(12) 0.0432(5) Uani 1 1 d . . .
C63 C 0.20635(15) 0.61379(15) 0.01084(14) 0.0245(5) Uani 1 1 d . . .
O63 O 0.18952(12) 0.55723(11) -0.03546(11) 0.0343(4) Uani 1 1 d . . .
C101 C 0.04304(16) 0.70871(15) -0.01025(15) 0.0263(5) Uani 1 1 d . . .
O101 O 0.01453(13) 0.66742(12) -0.06405(11) 0.0408(5) Uani 1 1 d . . .
C102 C 0.10733(17) 0.87725(17) 0.01293(16) 0.0319(6) Uani 1 1 d . . .
O102 O 0.12163(14) 0.94269(12) -0.02387(13) 0.0475(5) Uani 1 1 d . . .
C103 C -0.02918(16) 0.81980(15) 0.09354(15) 0.0274(5) Uani 1 1 d . . .
O103 O -0.10053(12) 0.84706(13) 0.10406(12) 0.0397(4) 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
C1 B5 1.592(4) . ?
C1 B3 1.597(4) . ?
C1 B2 1.598(4) . ?
C1 B4 1.602(4) . ?
B2 B9 1.806(4) . ?
B2 B5 1.825(4) . ?
B2 B3 1.970(4) . ?
B2 Fe6 2.194(3) . ?
B3 B7 1.796(4) . ?
B3 B4 1.849(4) . ?
B3 Fe6 2.174(3) . ?
B4 B8 1.785(4) . ?
B4 B7 1.811(4) . ?
B4 B5 1.812(4) . ?
B5 B8 1.793(4) . ?
B5 B9 1.814(4) . ?
Fe6 C62 1.779(3) . ?
Fe6 C61 1.784(2) . ?
Fe6 C63 1.798(2) . ?
Fe6 B7 2.185(2) . ?
Fe6 B9 2.248(3) . ?
Fe6 Fe10 2.5652(5) . ?
B7 B8 1.817(3) . ?
B7 S1 1.927(2) . ?
B7 Fe10 2.171(2) . ?
B8 B9 1.852(4) . ?
B8 Fe10 2.078(3) . ?
B9 Fe10 2.169(3) . ?
Fe10 C103 1.776(2) . ?
Fe10 C101 1.791(2) . ?
Fe10 C102 1.797(3) . ?
S1 C12 1.783(3) . ?
S1 C11 1.795(3) . ?
C61 O61 1.138(3) . ?
C62 O62 1.141(3) . ?
C63 O63 1.139(3) . ?
C101 O101 1.144(3) . ?
C102 O102 1.137(3) . ?
C103 O103 1.142(3) . ?
