#------------------------------------------------------------------------------
#$Date: 2018-09-01 01:47:22 +0300 (Sat, 01 Sep 2018) $
#$Revision: 210270 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/11/1101161.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_1101161
loop_
_publ_author_name
'Franken, Andreas'
'McGrath, Thomas D.'
'Stone, F. Gordon A.'
_publ_section_title
;
 Ten-Vertex Iron--Monocarborane Complexes: Synthesis and Reactivity of
 the Anion [4,9-{Fe(CO)₄}-9,9,9-(CO)₃-arachno-9,6-FeCB₈H₁₁]⁻
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   6
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2669
_journal_page_last               2677
_journal_paper_doi               10.1021/ic051946i
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C31 H38 Ag B8 Fe2 O7 P'
_chemical_formula_weight         859.63
_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                97.590(4)
_cell_angle_beta                 112.387(4)
_cell_angle_gamma                104.934(4)
_cell_formula_units_Z            2
_cell_length_a                   11.5823(17)
_cell_length_b                   12.8429(19)
_cell_length_c                   14.420(2)
_cell_measurement_temperature    110(2)
_cell_volume                     1851.6(5)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.542
_cod_duplicate_entry             4300717
_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               1101161
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
Fe1 Fe 0.05223(2) 0.55665(2) 0.341948(19) 0.01560(6) Uani 1 1 d . . .
Fe2 Fe 0.28381(2) 0.58488(2) 0.321191(19) 0.01562(6) Uani 1 1 d . . .
B1 B 0.07551(19) 0.75138(16) 0.20512(16) 0.0158(4) Uani 1 1 d . . .
H1 H 0.150(2) 0.8199(17) 0.2046(16) 0.019 Uiso 1 1 d . . .
B2 B -0.0850(2) 0.71044(17) 0.10723(17) 0.0192(4) Uani 1 1 d . . .
H2 H -0.119(2) 0.7507(17) 0.0451(17) 0.023 Uiso 1 1 d . . .
B3 B 0.00158(19) 0.61756(16) 0.11012(15) 0.0156(4) Uani 1 1 d . . .
H3 H 0.030(2) 0.6000(17) 0.0488(16) 0.019 Uiso 1 1 d . . .
B4 B 0.10125(18) 0.62898(15) 0.24230(15) 0.0143(3) Uani 1 1 d . . .
B5 B -0.0548(2) 0.77608(17) 0.23531(17) 0.0197(4) Uani 1 1 d . . .
H5 H -0.056(2) 0.8590(18) 0.2531(16) 0.024 Uiso 1 1 d . . .
H1M H -0.033(2) 0.7377(17) 0.3143(17) 0.024 Uiso 1 1 d . . .
C6 C -0.20004(18) 0.67144(16) 0.14914(16) 0.0217(4) Uani 1 1 d . . .
H62 H -0.216(2) 0.6415(19) 0.1985(18) 0.026 Uiso 1 1 d . . .
H61 H -0.268(2) 0.6915(18) 0.1137(18) 0.026 Uiso 1 1 d . . .
B7 B -0.1711(2) 0.56495(17) 0.08478(17) 0.0198(4) Uani 1 1 d . . .
H7 H -0.245(2) 0.5164(17) 0.0086(17) 0.024 Uiso 1 1 d . . .
B8 B -0.04410(19) 0.51004(16) 0.16903(16) 0.0165(4) Uani 1 1 d . . .
H8 H -0.053(2) 0.4275(17) 0.1291(16) 0.020 Uiso 1 1 d . . .
H2M H -0.160(2) 0.5062(17) 0.1481(16) 0.020 Uiso 1 1 d . . .
B10 B 0.0782(2) 0.73005(16) 0.32544(16) 0.0167(4) Uani 1 1 d . . .
H10 H 0.147(2) 0.7937(17) 0.3923(16) 0.020 Uiso 1 1 d . . .
C11 C 0.02677(19) 0.41052(16) 0.33471(15) 0.0228(4) Uani 1 1 d . . .
O11 O 0.00515(16) 0.31739(12) 0.32775(13) 0.0360(4) Uani 1 1 d . . .
C12 C -0.10016(19) 0.54979(15) 0.34658(15) 0.0207(4) Uani 1 1 d . . .
O12 O -0.19763(14) 0.54671(12) 0.35117(12) 0.0305(3) Uani 1 1 d . . .
C13 C 0.14946(19) 0.62097(16) 0.47837(15) 0.0225(4) Uani 1 1 d . . .
O13 O 0.20852(17) 0.66556(13) 0.56445(11) 0.0355(4) Uani 1 1 d . . .
C21 C 0.33153(19) 0.52681(17) 0.43246(16) 0.0253(4) Uani 1 1 d . . .
O21 O 0.36457(16) 0.49071(14) 0.50214(13) 0.0379(4) Uani 1 1 d . . .
C22 C 0.35282(18) 0.72968(16) 0.39401(14) 0.0207(4) Uani 1 1 d . . .
O22 O 0.40415(14) 0.82063(12) 0.44031(11) 0.0281(3) Uani 1 1 d . . .
C23 C 0.20166(18) 0.45256(15) 0.22375(15) 0.0207(4) Uani 1 1 d . . .
O23 O 0.16027(14) 0.36827(11) 0.16518(12) 0.0295(3) Uani 1 1 d . . .
C24 C 0.42755(19) 0.59979(16) 0.29670(16) 0.0233(4) Uani 1 1 d . . .
O24 O 0.52029(15) 0.60414(13) 0.28437(13) 0.0343(4) Uani 1 1 d . . .
Ag1 Ag 0.256803(13) 0.677333(11) 0.161757(11) 0.01885(4) Uani 1 1 d . . .
P1 P 0.36331(4) 0.80541(4) 0.08888(4) 0.01506(9) Uani 1 1 d . . .
C111 C 0.51969(17) 0.90482(14) 0.18778(14) 0.0171(3) Uani 1 1 d . . .
C112 C 0.63450(18) 0.93632(15) 0.17278(15) 0.0209(4) Uani 1 1 d . . .
H112 H 0.6337 0.9041 0.1092 0.025 Uiso 1 1 calc R . .
C113 C 0.75038(19) 1.01504(16) 0.25093(16) 0.0265(4) Uani 1 1 d . . .
H113 H 0.8284 1.0362 0.2404 0.032 Uiso 1 1 calc R . .
C114 C 0.7528(2) 1.06255(17) 0.34353(16) 0.0287(4) Uani 1 1 d . . .
H114 H 0.8320 1.1163 0.3964 0.034 Uiso 1 1 calc R . .
C115 C 0.6387(2) 1.03137(18) 0.35908(16) 0.0314(5) Uani 1 1 d . . .
H115 H 0.6400 1.0641 0.4227 0.038 Uiso 1 1 calc R . .
C116 C 0.5231(2) 0.95271(17) 0.28208(16) 0.0259(4) Uani 1 1 d . . .
H116 H 0.4457 0.9312 0.2934 0.031 Uiso 1 1 calc R . .
C121 C 0.26332(17) 0.88952(14) 0.03372(14) 0.0161(3) Uani 1 1 d . . .
C122 C 0.31352(18) 1.00531(15) 0.05876(15) 0.0205(4) Uani 1 1 d . . .
H122 H 0.4033 1.0439 0.1070 0.025 Uiso 1 1 calc R . .
C123 C 0.23176(19) 1.06470(15) 0.01286(16) 0.0234(4) Uani 1 1 d . . .
H123 H 0.2658 1.1439 0.0306 0.028 Uiso 1 1 calc R . .
C124 C 0.10121(19) 1.00900(15) -0.05841(15) 0.0219(4) Uani 1 1 d . . .
H124 H 0.0463 1.0499 -0.0902 0.026 Uiso 1 1 calc R . .
C125 C 0.05071(19) 0.89341(16) -0.08333(16) 0.0241(4) Uani 1 1 d . . .
H125 H -0.0386 0.8550 -0.1326 0.029 Uiso 1 1 calc R . .
C126 C 0.13078(18) 0.83407(15) -0.03612(15) 0.0219(4) Uani 1 1 d . . .
H126 H 0.0951 0.7551 -0.0514 0.026 Uiso 1 1 calc R . .
C131 C 0.40039(16) 0.74802(14) -0.01442(13) 0.0155(3) Uani 1 1 d . . .
C132 C 0.36737(18) 0.78016(15) -0.10702(14) 0.0206(4) Uani 1 1 d . . .
H132 H 0.3259 0.8353 -0.1172 0.025 Uiso 1 1 calc R . .
C133 C 0.3950(2) 0.73182(17) -0.18475(15) 0.0248(4) Uani 1 1 d . . .
H133 H 0.3720 0.7539 -0.2479 0.030 Uiso 1 1 calc R . .
C134 C 0.45580(19) 0.65165(16) -0.17052(16) 0.0253(4) Uani 1 1 d . . .
H134 H 0.4745 0.6188 -0.2238 0.030 Uiso 1 1 calc R . .
C135 C 0.48933(19) 0.61942(16) -0.07852(16) 0.0240(4) Uani 1 1 d . . .
H135 H 0.5318 0.5649 -0.0684 0.029 Uiso 1 1 calc R . .
C136 C 0.46090(17) 0.66681(15) -0.00097(15) 0.0193(3) Uani 1 1 d . . .
H136 H 0.4829 0.6437 0.0616 0.023 Uiso 1 1 calc R . .
C100 C 0.6348(3) 0.7967(3) 0.6829(2) 0.0646(9) Uani 1 1 d . . .
H10A H 0.6099 0.8256 0.7362 0.097 Uiso 1 1 calc R A 1
H10B H 0.6839 0.7463 0.7069 0.097 Uiso 1 1 calc R A 1
H10C H 0.5545 0.7559 0.6187 0.097 Uiso 1 1 calc R A 1
C101 C 0.7223(3) 0.8942(3) 0.6623(2) 0.0619(9) Uani 0.576(6) 1 d PD B 1
H10D H 0.8061 0.9362 0.7247 0.074 Uiso 0.576(6) 1 calc PR B 1
H10E H 0.6752 0.9457 0.6353 0.074 Uiso 0.576(6) 1 calc PR B 1
C102 C 0.7461(4) 0.8224(4) 0.5745(4) 0.0431(13) Uani 0.576(6) 1 d PD B 1
H10F H 0.7759 0.7614 0.5994 0.052 Uiso 0.576(6) 1 calc PR B 1
H10G H 0.6621 0.7887 0.5105 0.052 Uiso 0.576(6) 1 calc PR B 1
C103 C 0.8505(4) 0.8982(3) 0.5513(3) 0.0363(11) Uani 0.576(6) 1 d PD B 1
H10H H 0.9382 0.9229 0.6118 0.044 Uiso 0.576(6) 1 calc PR B 1
H10I H 0.8274 0.9650 0.5359 0.044 Uiso 0.576(6) 1 calc PR B 1
C104 C 0.8547(3) 0.8318(3) 0.4575(2) 0.0603(8) Uani 0.576(6) 1 d PD B 1
H10J H 0.9211 0.8788 0.4404 0.091 Uiso 0.576(6) 1 calc PR B 1
H10K H 0.7674 0.8076 0.3981 0.091 Uiso 0.576(6) 1 calc PR B 1
H10L H 0.8784 0.7663 0.4738 0.091 Uiso 0.576(6) 1 calc PR B 1
C201 C 0.7223(3) 0.8942(3) 0.6623(2) 0.0619(9) Uani 0.424(6) 1 d PD B 2
H20A H 0.6603 0.9285 0.6202 0.074 Uiso 0.424(6) 1 calc PR B 2
H20B H 0.7764 0.9490 0.7308 0.074 Uiso 0.424(6) 1 calc PR B 2
C202 C 0.8154(6) 0.8938(5) 0.6144(5) 0.0429(17) Uani 0.424(6) 1 d PD B 2
H20C H 0.8855 0.8666 0.6569 0.051 Uiso 0.424(6) 1 calc PR B 2
H20D H 0.8586 0.9711 0.6144 0.051 Uiso 0.424(6) 1 calc PR B 2
C203 C 0.7474(5) 0.8217(4) 0.5051(4) 0.0328(14) Uani 0.424(6) 1 d PD B 2
H20E H 0.6747 0.8462 0.4624 0.039 Uiso 0.424(6) 1 calc PR B 2
H20F H 0.7089 0.7432 0.5045 0.039 Uiso 0.424(6) 1 calc PR B 2
C204 C 0.8547(3) 0.8318(3) 0.4575(2) 0.0603(8) Uani 0.424(6) 1 d PD B 2
H20G H 0.8112 0.7849 0.3861 0.091 Uiso 0.424(6) 1 calc PR B 2
H20H H 0.9261 0.8070 0.4998 0.091 Uiso 0.424(6) 1 calc PR B 2
H20I H 0.8919 0.9096 0.4578 0.091 Uiso 0.424(6) 1 calc PR B 2
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 C12 1.772(2) . ?
Fe1 C13 1.796(2) . ?
Fe1 C11 1.8054(19) . ?
Fe1 B4 1.9881(19) . ?
Fe1 B10 2.226(2) . ?
Fe1 B8 2.228(2) . ?
Fe1 Fe2 2.7485(5) . ?
Fe2 C24 1.799(2) . ?
Fe2 C22 1.811(2) . ?
Fe2 C23 1.813(2) . ?
Fe2 C21 1.814(2) . ?
Fe2 B4 2.245(2) . ?
Fe2 Ag1 2.6755(4) . ?
B1 H1 1.07(2) . ?
B1 B2 1.740(3) . ?
B1 B10 1.782(3) . ?
B1 B4 1.786(3) . ?
B1 B5 1.810(3) . ?
B1 B3 1.814(3) . ?
B1 Ag1 2.753(2) . ?
B2 C6 1.655(3) . ?
B2 B3 1.740(3) . ?
B2 B5 1.786(3) . ?
B2 B7 1.796(3) . ?
B3 H3 1.07(2) . ?
B3 B4 1.775(3) . ?
B3 B8 1.784(3) . ?
B3 B7 1.809(3) . ?
B3 Ag1 2.624(2) . ?
B4 B8 1.782(3) . ?
B4 B10 1.790(3) . ?
B4 Ag1 2.4876(19) . ?
B5 C6 1.727(3) . ?
B5 B10 1.886(3) . ?
C6 B7 1.727(3) . ?
B7 B8 1.881(3) . ?
C11 O11 1.139(2) . ?
C12 O12 1.147(2) . ?
C13 O13 1.140(2) . ?
C21 O21 1.137(2) . ?
C22 O22 1.139(2) . ?
C23 O23 1.139(2) . ?
C24 O24 1.143(2) . ?
C24 Ag1 2.699(2) . ?
Ag1 H3 2.35(2) . ?
Ag1 P1 2.3938(5) . ?
Ag1 H1 2.59(2) . ?
P1 C111 1.8178(18) . ?
P1 C131 1.8185(18) . ?
P1 C121 1.8195(18) . ?
C111 C112 1.394(2) . ?
C111 C116 1.398(3) . ?
C112 C113 1.393(3) . ?
C113 C114 1.380(3) . ?
C114 C115 1.390(3) . ?
C115 C116 1.385(3) . ?
C121 C122 1.390(2) . ?
C121 C126 1.396(2) . ?
C122 C123 1.395(3) . ?
C123 C124 1.385(3) . ?
C124 C125 1.388(3) . ?
C125 C126 1.387(3) . ?
C131 C132 1.392(2) . ?
C131 C136 1.394(2) . ?
C132 C133 1.391(3) . ?
C133 C134 1.385(3) . ?
C134 C135 1.385(3) . ?
C135 C136 1.391(3) . ?
C100 C101 1.535(5) . ?
C101 C102 1.618(6) . ?
C102 C103 1.520(6) . ?
C103 C104 1.525(5) . ?
C202 C203 1.501(8) . ?
