#------------------------------------------------------------------------------
#$Date: 2018-09-01 01:47:22 +0300 (Sat, 01 Sep 2018) $
#$Revision: 210270 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/11/1101160.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_1101160
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 B8 Cu Fe2 O7 P'
_chemical_formula_weight         815.30
_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                96.175(6)
_cell_angle_beta                 110.698(5)
_cell_angle_gamma                106.957(5)
_cell_formula_units_Z            2
_cell_length_a                   11.4290(14)
_cell_length_b                   12.8599(17)
_cell_length_c                   14.3117(18)
_cell_measurement_temperature    110(2)
_cell_volume                     1829.3(4)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.480
_cod_duplicate_entry             4300716
_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               1101160
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 0.054423(19) 0.060121(17) 0.343363(15) 0.01358(5) Uani 1 1 d . . .
Fe2 Fe 0.289827(19) 0.093871(17) 0.318405(15) 0.01365(5) Uani 1 1 d . . .
B1 B 0.08795(15) 0.25850(13) 0.20389(12) 0.0131(3) Uani 1 1 d . . .
H1 H 0.1709(17) 0.3280(14) 0.2027(13) 0.016 Uiso 1 1 d . . .
B2 B -0.07155(16) 0.21608(14) 0.10506(13) 0.0154(3) Uani 1 1 d . . .
H2 H -0.0986(17) 0.2561(14) 0.0433(14) 0.018 Uiso 1 1 d . . .
B3 B 0.01525(15) 0.12383(13) 0.11163(12) 0.0133(3) Uani 1 1 d . . .
H3 H 0.0513(16) 0.1071(14) 0.0491(13) 0.016 Uiso 1 1 d . . .
B4 B 0.11035(15) 0.13530(13) 0.24337(12) 0.0125(3) Uani 1 1 d . . .
B5 B -0.04665(16) 0.28082(14) 0.23192(13) 0.0164(3) Uani 1 1 d . . .
H5 H -0.0474(17) 0.3639(15) 0.2487(13) 0.020 Uiso 1 1 d . . .
H1M H -0.0289(17) 0.2419(15) 0.3130(14) 0.020 Uiso 1 1 d . . .
C6 C -0.19271(14) 0.17531(13) 0.14638(12) 0.0190(3) Uani 1 1 d . . .
H61 H -0.2656(18) 0.1980(15) 0.1052(14) 0.023 Uiso 1 1 d . . .
H62 H -0.2115(18) 0.1381(16) 0.1928(15) 0.023 Uiso 1 1 d . . .
B7 B -0.16127(16) 0.06933(14) 0.08500(13) 0.0172(3) Uani 1 1 d . . .
H7 H -0.2321(18) 0.0186(15) 0.0105(14) 0.021 Uiso 1 1 d . . .
H2M H -0.1575(17) 0.0091(15) 0.1509(14) 0.021 Uiso 1 1 d . . .
B8 B -0.03764(15) 0.01459(13) 0.17196(12) 0.0143(3) Uani 1 1 d . . .
H8 H -0.0451(17) -0.0662(15) 0.1355(13) 0.017 Uiso 1 1 d . . .
B10 B 0.08310(16) 0.23481(14) 0.32360(13) 0.0149(3) Uani 1 1 d . . .
H10 H 0.1502(17) 0.3012(15) 0.3872(14) 0.018 Uiso 1 1 d . . .
C11 C 0.02749(15) -0.08675(13) 0.33803(12) 0.0210(3) Uani 1 1 d . . .
O11 O 0.00566(14) -0.18088(10) 0.33179(11) 0.0341(3) Uani 1 1 d . . .
C12 C -0.10156(15) 0.05089(12) 0.34783(12) 0.0181(3) Uani 1 1 d . . .
O12 O -0.20150(11) 0.04631(10) 0.35210(10) 0.0264(3) Uani 1 1 d . . .
C13 C 0.15136(15) 0.12400(13) 0.47831(12) 0.0193(3) Uani 1 1 d . . .
O13 O 0.21132(13) 0.16851(11) 0.56320(9) 0.0295(3) Uani 1 1 d . . .
C21 C 0.33715(15) 0.03115(14) 0.42788(12) 0.0215(3) Uani 1 1 d . . .
O21 O 0.36675(13) -0.00777(11) 0.49642(10) 0.0336(3) Uani 1 1 d . . .
C22 C 0.36079(14) 0.23656(13) 0.39524(11) 0.0179(3) Uani 1 1 d . . .
O22 O 0.41266(11) 0.32634(10) 0.44418(9) 0.0256(2) Uani 1 1 d . . .
C23 C 0.20882(14) -0.03941(13) 0.22389(12) 0.0191(3) Uani 1 1 d . . .
O23 O 0.16859(12) -0.12379(10) 0.16694(10) 0.0286(3) Uani 1 1 d . . .
C24 C 0.43019(15) 0.11903(13) 0.28333(12) 0.0203(3) Uani 1 1 d . . .
O24 O 0.52226(12) 0.12928(11) 0.26465(10) 0.0297(3) Uani 1 1 d . . .
Cu1 Cu 0.247044(17) 0.187382(15) 0.166235(14) 0.01477(5) Uani 1 1 d . . .
P1 P 0.35717(3) 0.30218(3) 0.09300(3) 0.01234(7) Uani 1 1 d . . .
C111 C 0.51572(13) 0.40358(12) 0.18848(11) 0.0142(3) Uani 1 1 d . . .
C112 C 0.63466(14) 0.43311(13) 0.17378(12) 0.0187(3) Uani 1 1 d . . .
H112 H 0.6357 0.3991 0.1120 0.022 Uiso 1 1 calc R . .
C113 C 0.75180(15) 0.51241(14) 0.24957(13) 0.0231(3) Uani 1 1 d . . .
H113 H 0.8323 0.5320 0.2392 0.028 Uiso 1 1 calc R . .
C114 C 0.75117(16) 0.56280(14) 0.33999(13) 0.0240(3) Uani 1 1 d . . .
H114 H 0.8311 0.6167 0.3914 0.029 Uiso 1 1 calc R . .
C115 C 0.63312(17) 0.53430(14) 0.35536(13) 0.0256(3) Uani 1 1 d . . .
H115 H 0.6323 0.5693 0.4170 0.031 Uiso 1 1 calc R . .
C116 C 0.51637(15) 0.45450(14) 0.28032(12) 0.0209(3) Uani 1 1 d . . .
H116 H 0.4364 0.4344 0.2915 0.025 Uiso 1 1 calc R . .
C121 C 0.26086(13) 0.38720(12) 0.03513(11) 0.0138(3) Uani 1 1 d . . .
C122 C 0.31057(15) 0.50399(12) 0.06259(12) 0.0177(3) Uani 1 1 d . . .
H122 H 0.3991 0.5431 0.1126 0.021 Uiso 1 1 calc R . .
C123 C 0.23002(16) 0.56341(13) 0.01644(12) 0.0203(3) Uani 1 1 d . . .
H123 H 0.2634 0.6428 0.0362 0.024 Uiso 1 1 calc R . .
C124 C 0.10162(15) 0.50685(13) -0.05808(12) 0.0194(3) Uani 1 1 d . . .
H124 H 0.0477 0.5476 -0.0900 0.023 Uiso 1 1 calc R . .
C125 C 0.05168(15) 0.39036(13) -0.08610(12) 0.0192(3) Uani 1 1 d . . .
H125 H -0.0361 0.3517 -0.1375 0.023 Uiso 1 1 calc R . .
C126 C 0.12990(14) 0.33048(12) -0.03913(12) 0.0170(3) Uani 1 1 d . . .
H126 H 0.0947 0.2510 -0.0573 0.020 Uiso 1 1 calc R . .
C131 C 0.39666(13) 0.24415(12) -0.00948(11) 0.0132(3) Uani 1 1 d . . .
C132 C 0.36213(14) 0.27306(13) -0.10451(11) 0.0181(3) Uani 1 1 d . . .
H132 H 0.3187 0.3260 -0.1167 0.022 Uiso 1 1 calc R . .
C133 C 0.39126(16) 0.22435(14) -0.18126(12) 0.0224(3) Uani 1 1 d . . .
H133 H 0.3670 0.2440 -0.2457 0.027 Uiso 1 1 calc R . .
C134 C 0.45543(15) 0.14732(13) -0.16427(12) 0.0208(3) Uani 1 1 d . . .
H134 H 0.4745 0.1141 -0.2170 0.025 Uiso 1 1 calc R . .
C135 C 0.49162(15) 0.11901(13) -0.06963(12) 0.0193(3) Uani 1 1 d . . .
H135 H 0.5369 0.0673 -0.0574 0.023 Uiso 1 1 calc R . .
C136 C 0.46157(14) 0.16626(12) 0.00721(11) 0.0165(3) Uani 1 1 d . . .
H136 H 0.4851 0.1456 0.0713 0.020 Uiso 1 1 calc R . .
C51 C 0.6373(3) 0.2974(2) 0.68263(18) 0.0519(6) Uani 1 1 d . . .
H51A H 0.5849 0.3230 0.7149 0.078 Uiso 1 1 calc R A 1
H51B H 0.6930 0.2635 0.7291 0.078 Uiso 1 1 calc R A 1
H51C H 0.5767 0.2417 0.6181 0.078 Uiso 1 1 calc R A 1
C52A C 0.7252(2) 0.3950(2) 0.66081(16) 0.0425(5) Uani 0.604(4) 1 d PD B 1
H52A H 0.7794 0.4502 0.7276 0.051 Uiso 0.604(4) 1 calc PR B 1
H52B H 0.6643 0.4287 0.6178 0.051 Uiso 0.604(4) 1 calc PR B 1
C53A C 0.8227(3) 0.3911(3) 0.6108(2) 0.0300(8) Uani 0.604(4) 1 d PD B 1
H53A H 0.8743 0.4682 0.6119 0.036 Uiso 0.604(4) 1 calc PR B 1
H53B H 0.8867 0.3581 0.6509 0.036 Uiso 0.604(4) 1 calc PR B 1
C54A C 0.7496(3) 0.3226(2) 0.5011(2) 0.0262(7) Uani 0.604(4) 1 d PD B 1
H54A H 0.6829 0.3532 0.4610 0.031 Uiso 0.604(4) 1 calc PR B 1
H54B H 0.7020 0.2442 0.4996 0.031 Uiso 0.604(4) 1 calc PR B 1
C55A C 0.8555(2) 0.3269(2) 0.45221(18) 0.0486(6) Uani 0.604(4) 1 d PD B 1
H55A H 0.8091 0.2833 0.3808 0.073 Uiso 0.604(4) 1 calc PR B 1
H55B H 0.9204 0.2955 0.4916 0.073 Uiso 0.604(4) 1 calc PR B 1
H55C H 0.9023 0.4047 0.4540 0.073 Uiso 0.604(4) 1 calc PR B 1
C52B C 0.7252(2) 0.3950(2) 0.66081(16) 0.0425(5) Uani 0.396(4) 1 d PD B 2
H52C H 0.8084 0.4387 0.7220 0.051 Uiso 0.396(4) 1 calc PR B 2
H52D H 0.6778 0.4450 0.6317 0.051 Uiso 0.396(4) 1 calc PR B 2
C53B C 0.7517(5) 0.3219(4) 0.5763(4) 0.0287(12) Uani 0.396(4) 1 d PD B 2
H53C H 0.7856 0.2647 0.6051 0.034 Uiso 0.396(4) 1 calc PR B 2
H53D H 0.6673 0.2834 0.5146 0.034 Uiso 0.396(4) 1 calc PR B 2
C54B C 0.8532(4) 0.3998(4) 0.5478(3) 0.0282(11) Uani 0.396(4) 1 d PD B 2
H54C H 0.9424 0.4285 0.6057 0.034 Uiso 0.396(4) 1 calc PR B 2
H54D H 0.8268 0.4640 0.5291 0.034 Uiso 0.396(4) 1 calc PR B 2
C55B C 0.8555(2) 0.3269(2) 0.45221(18) 0.0486(6) Uani 0.396(4) 1 d PD B 2
H55D H 0.9209 0.3730 0.4300 0.073 Uiso 0.396(4) 1 calc PR B 2
H55E H 0.7665 0.2995 0.3957 0.073 Uiso 0.396(4) 1 calc PR B 2
H55F H 0.8804 0.2632 0.4719 0.073 Uiso 0.396(4) 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 1.7763(15) . ?
Fe1 C13 1.8021(16) . ?
Fe1 C11 1.8114(16) . ?
Fe1 B4 1.9937(15) . ?
Fe1 B8 2.2304(17) . ?
Fe1 B10 2.2376(17) . ?
Fe1 Fe2 2.7543(4) . ?
Fe2 C24 1.7976(15) . ?
Fe2 C22 1.8170(16) . ?
Fe2 C23 1.8206(16) . ?
Fe2 C21 1.8235(16) . ?
Fe2 B4 2.2018(15) . ?
Fe2 Cu1 2.5655(4) . ?
B1 B2 1.747(2) . ?
B1 B10 1.789(2) . ?
B1 B4 1.795(2) . ?
B1 B5 1.811(2) . ?
B1 B3 1.824(2) . ?
B1 Cu1 2.4474(15) . ?
B1 H1 1.104(17) . ?
B2 C6 1.662(2) . ?
B2 B3 1.745(2) . ?
B2 B7 1.800(2) . ?
B2 B5 1.801(2) . ?
B2 H2 1.067(17) . ?
B3 B4 1.777(2) . ?
B3 B8 1.794(2) . ?
B3 B7 1.811(2) . ?
B3 Cu1 2.3309(15) . ?
B3 H3 1.135(17) . ?
B4 B8 1.794(2) . ?
B4 B10 1.795(2) . ?
B4 Cu1 2.2082(15) . ?
B5 C6 1.733(2) . ?
B5 B10 1.891(2) . ?
B5 H5 1.072(18) . ?
B5 H1M 1.287(18) . ?
C6 B7 1.735(2) . ?
C6 H61 0.979(19) . ?
C6 H62 0.909(19) . ?
B7 B8 1.889(2) . ?
B7 H7 1.072(18) . ?
B7 H2M 1.281(18) . ?
B8 H2M 1.272(17) . ?
B8 H8 1.077(17) . ?
B10 H1M 1.267(17) . ?
B10 H10 1.050(18) . ?
C11 O11 1.1491(19) . ?
C12 O12 1.1501(18) . ?
C13 O13 1.1429(19) . ?
C21 O21 1.1388(19) . ?
C22 O22 1.1438(19) . ?
C23 O23 1.1434(19) . ?
C24 O24 1.1496(19) . ?
Cu1 H3 2.124(17) . ?
Cu1 P1 2.2458(4) . ?
Cu1 H1 2.309(17) . ?
P1 C111 1.8274(15) . ?
P1 C131 1.8277(14) . ?
P1 C121 1.8291(14) . ?
C111 C112 1.3980(19) . ?
C111 C116 1.401(2) . ?
C112 C113 1.396(2) . ?
C112 H112 0.9500 . ?
C113 C114 1.387(2) . ?
C113 H113 0.9500 . ?
C114 C115 1.393(2) . ?
C114 H114 0.9500 . ?
C115 C116 1.392(2) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C122 1.396(2) . ?
C121 C126 1.405(2) . ?
C122 C123 1.399(2) . ?
C122 H122 0.9500 . ?
C123 C124 1.387(2) . ?
C123 H123 0.9500 . ?
C124 C125 1.393(2) . ?
C124 H124 0.9500 . ?
C125 C126 1.390(2) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C131 C132 1.400(2) . ?
C131 C136 1.404(2) . ?
C132 C133 1.393(2) . ?
C132 H132 0.9500 . ?
C133 C134 1.388(2) . ?
C133 H133 0.9500 . ?
C134 C135 1.391(2) . ?
C134 H134 0.9500 . ?
C135 C136 1.393(2) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C51 C52A 1.501(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52A C53A 1.531(4) . ?
C52A H52A 0.9900 . ?
C52A H52B 0.9900 . ?
C53A C54A 1.511(4) . ?
C53A H53A 0.9900 . ?
C53A H53B 0.9900 . ?
C54A C55A 1.589(3) . ?
C54A H54A 0.9900 . ?
C54A H54B 0.9900 . ?
C55A H55A 0.9800 . ?
C55A H55B 0.9800 . ?
C55A H55C 0.9800 . ?
C53B C54B 1.504(6) . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
C54B H54C 0.9900 . ?
C54B H54D 0.9900 . ?
