#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:29:39 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178514 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/17/4061731.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_4061731
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            'C22 H23 B7 Cu Fe O3 P'
_chemical_formula_weight         561.43
_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                 103.502(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.9313(18)
_cell_length_b                   15.151(2)
_cell_length_c                   22.761(3)
_cell_measurement_temperature    110(2)
_cell_volume                     5006.8(11)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.490
_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_H-M      'P 21/c'
_cod_database_code               4061731
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
Fe1A Fe 0.257993(18) 0.697776(16) 0.343025(11) 0.01522(6) Uani 1 1 d . . .
C61A C 0.25073(14) 0.68102(12) 0.41894(9) 0.0216(4) Uani 1 1 d . . .
O61A O 0.24544(12) 0.66979(10) 0.46745(7) 0.0343(4) Uani 1 1 d . . .
C62A C 0.16696(13) 0.77739(13) 0.32643(9) 0.0216(4) Uani 1 1 d . . .
O62A O 0.10699(10) 0.82650(9) 0.31637(7) 0.0302(3) Uani 1 1 d . . .
C63A C 0.18894(14) 0.60112(13) 0.31949(8) 0.0226(4) Uani 1 1 d . . .
O63A O 0.14455(11) 0.53933(9) 0.30855(6) 0.0323(4) Uani 1 1 d . . .
C1A C 0.47512(13) 0.70865(13) 0.37943(9) 0.0227(4) Uani 1 1 d . . .
H1A H 0.5308(16) 0.7040(14) 0.4028(10) 0.027 Uiso 1 1 d . . .
B2A B 0.40056(15) 0.63040(14) 0.36678(10) 0.0214(4) Uani 1 1 d . . .
H2A H 0.4167(15) 0.5700(14) 0.3925(9) 0.026 Uiso 1 1 d . . .
B3A B 0.45023(16) 0.67906(14) 0.30968(10) 0.0216(4) Uani 1 1 d . . .
H3A H 0.5015(15) 0.6602(14) 0.2878(10) 0.026 Uiso 1 1 d . . .
B4A B 0.44268(15) 0.79533(14) 0.33890(11) 0.0229(5) Uani 1 1 d . . .
H4A H 0.4934(15) 0.8482(14) 0.3347(9) 0.027 Uiso 1 1 d . . .
B5A B 0.39483(16) 0.76069(15) 0.39970(11) 0.0255(5) Uani 1 1 d . . .
H5A H 0.4057(15) 0.7803(15) 0.4482(10) 0.031 Uiso 1 1 d . . .
B7A B 0.34308(15) 0.74955(14) 0.27991(10) 0.0203(4) Uani 1 1 d . . .
H7A H 0.3181(15) 0.7745(14) 0.2336(9) 0.024 Uiso 1 1 d . . .
B8A B 0.34162(15) 0.63629(14) 0.29227(9) 0.0189(4) Uani 1 1 d . . .
H8A H 0.3215(14) 0.5877(14) 0.2585(9) 0.023 Uiso 1 1 d . . .
B9A B 0.32943(16) 0.81693(14) 0.33924(11) 0.0224(4) Uani 1 1 d . . .
H9A H 0.3028(15) 0.8857(14) 0.3367(9) 0.027 Uiso 1 1 d . . .
Cu1A Cu 0.228005(16) 0.687596(15) 0.222517(10) 0.02034(6) Uani 1 1 d . . .
P1A P 0.12217(3) 0.69055(3) 0.13760(2) 0.01588(9) Uani 1 1 d . . .
C11A C 0.09889(12) 0.80471(11) 0.11359(8) 0.0167(4) Uani 1 1 d . . .
C12A C 0.09795(12) 0.83290(12) 0.05542(8) 0.0189(4) Uani 1 1 d . . .
H12A H 0.1064 0.7915 0.0258 0.023 Uiso 1 1 calc R . .
C13A C 0.08472(13) 0.92157(13) 0.04037(9) 0.0231(4) Uani 1 1 d . . .
H13A H 0.0858 0.9409 0.0008 0.028 Uiso 1 1 calc R . .
C14A C 0.06987(13) 0.98204(13) 0.08295(10) 0.0259(4) Uani 1 1 d . . .
H14A H 0.0613 1.0427 0.0726 0.031 Uiso 1 1 calc R . .
C15A C 0.06753(14) 0.95397(13) 0.14034(9) 0.0252(4) Uani 1 1 d . . .
H15A H 0.0553 0.9950 0.1691 0.030 Uiso 1 1 calc R . .
C16A C 0.08307(13) 0.86568(12) 0.15603(9) 0.0211(4) Uani 1 1 d . . .
H16A H 0.0829 0.8467 0.1958 0.025 Uiso 1 1 calc R . .
C21A C 0.00822(12) 0.64672(12) 0.13613(8) 0.0169(4) Uani 1 1 d . . .
C22A C -0.07138(13) 0.68513(12) 0.10083(9) 0.0217(4) Uani 1 1 d . . .
H22A H -0.0664 0.7333 0.0751 0.026 Uiso 1 1 calc R . .
C23A C -0.15780(14) 0.65331(14) 0.10315(9) 0.0259(4) Uani 1 1 d . . .
H23A H -0.2116 0.6794 0.0786 0.031 Uiso 1 1 calc R . .
C24A C -0.16580(15) 0.58385(14) 0.14099(9) 0.0286(5) Uani 1 1 d . . .
H24A H -0.2250 0.5630 0.1431 0.034 Uiso 1 1 calc R . .
C25A C -0.08752(16) 0.54494(14) 0.17565(9) 0.0297(5) Uani 1 1 d . . .
H25A H -0.0931 0.4967 0.2012 0.036 Uiso 1 1 calc R . .
C26A C -0.00031(15) 0.57560(12) 0.17349(9) 0.0241(4) Uani 1 1 d . . .
H26A H 0.0532 0.5482 0.1974 0.029 Uiso 1 1 calc R . .
C31A C 0.16200(13) 0.64028(11) 0.07575(8) 0.0179(4) Uani 1 1 d . . .
C32A C 0.25635(13) 0.64482(12) 0.07796(9) 0.0203(4) Uani 1 1 d . . .
H32A H 0.2973 0.6689 0.1126 0.024 Uiso 1 1 calc R . .
C33A C 0.29050(14) 0.61454(12) 0.03012(9) 0.0244(4) Uani 1 1 d . . .
H33A H 0.3546 0.6183 0.0318 0.029 Uiso 1 1 calc R . .
C34A C 0.23129(15) 0.57884(13) -0.02008(9) 0.0278(4) Uani 1 1 d . . .
H34A H 0.2546 0.5588 -0.0532 0.033 Uiso 1 1 calc R . .
C35A C 0.13769(15) 0.57225(14) -0.02226(9) 0.0306(5) Uani 1 1 d . . .
H35A H 0.0974 0.5467 -0.0566 0.037 Uiso 1 1 calc R . .
C36A C 0.10285(14) 0.60277(13) 0.02550(9) 0.0255(4) Uani 1 1 d . . .
H36A H 0.0389 0.5981 0.0239 0.031 Uiso 1 1 calc R . .
Fe1B Fe 0.157593(18) 0.244853(17) 0.177573(11) 0.01732(6) Uani 1 1 d . . .
C61B C 0.04735(14) 0.20360(13) 0.14062(9) 0.0256(4) Uani 1 1 d . . .
O61B O -0.02345(10) 0.17749(10) 0.11617(7) 0.0367(4) Uani 1 1 d . . .
C62B C 0.20576(14) 0.14300(13) 0.21111(9) 0.0230(4) Uani 1 1 d . . .
O62B O 0.23602(10) 0.07859(9) 0.23326(7) 0.0296(3) Uani 1 1 d . . .
C63B C 0.11496(14) 0.28486(14) 0.24003(9) 0.0264(4) Uani 1 1 d . . .
O63B O 0.08251(10) 0.30888(11) 0.27799(7) 0.0362(4) Uani 1 1 d . . .
C1B C 0.17533(16) 0.35101(15) 0.06229(9) 0.0306(5) Uani 1 1 d . . .
H1B H 0.1564(17) 0.3773(16) 0.0259(11) 0.037 Uiso 1 1 d . . .
B2B B 0.12561(18) 0.36797(16) 0.11629(10) 0.0291(5) Uani 1 1 d . . .
H2B H 0.0619(16) 0.4022(15) 0.1071(10) 0.035 Uiso 1 1 d . . .
B3B B 0.24231(19) 0.40158(15) 0.11830(11) 0.0288(5) Uani 1 1 d . . .
H3B H 0.2749(16) 0.4623(15) 0.1138(10) 0.035 Uiso 1 1 d . . .
B4B B 0.27037(18) 0.29578(16) 0.08241(10) 0.0262(5) Uani 1 1 d . . .
H4B H 0.3205(16) 0.2927(14) 0.0535(10) 0.031 Uiso 1 1 d . . .
B5B B 0.15848(18) 0.25033(16) 0.07465(10) 0.0273(5) Uani 1 1 d . . .
H5B H 0.1124(16) 0.2137(15) 0.0407(10) 0.033 Uiso 1 1 d . . .
B7B B 0.29140(15) 0.30369(14) 0.16715(9) 0.0186(4) Uani 1 1 d . . .
H7B H 0.3623(14) 0.2990(13) 0.2008(9) 0.022 Uiso 1 1 d . . .
B8B B 0.20789(16) 0.37456(14) 0.18219(10) 0.0211(4) Uani 1 1 d . . .
H8B H 0.2139(15) 0.4181(14) 0.2201(9) 0.025 Uiso 1 1 d . . .
B9B B 0.25234(16) 0.20882(15) 0.12603(10) 0.0214(4) Uani 1 1 d . . .
H9B H 0.2876(15) 0.1445(14) 0.1272(9) 0.026 Uiso 1 1 d . . .
Cu1B Cu 0.300591(16) 0.321051(15) 0.260878(10) 0.01833(6) Uani 1 1 d . . .
P1B P 0.38513(3) 0.31558(3) 0.35335(2) 0.01427(9) Uani 1 1 d . . .
C11B C 0.49799(12) 0.36145(11) 0.35411(8) 0.0152(3) Uani 1 1 d . . .
C12B C 0.50406(13) 0.42899(12) 0.31366(8) 0.0204(4) Uani 1 1 d . . .
H12B H 0.4499 0.4504 0.2868 0.024 Uiso 1 1 calc R . .
C13B C 0.58935(14) 0.46524(12) 0.31250(9) 0.0228(4) Uani 1 1 d . . .
H13B H 0.5931 0.5117 0.2851 0.027 Uiso 1 1 calc R . .
C14B C 0.66856(13) 0.43383(12) 0.35108(8) 0.0210(4) Uani 1 1 d . . .
H14B H 0.7268 0.4580 0.3497 0.025 Uiso 1 1 calc R . .
C15B C 0.66307(12) 0.36701(12) 0.39184(8) 0.0204(4) Uani 1 1 d . . .
H15B H 0.7175 0.3460 0.4187 0.024 Uiso 1 1 calc R . .
C16B C 0.57831(13) 0.33089(12) 0.39346(8) 0.0188(4) Uani 1 1 d . . .
H16B H 0.5749 0.2852 0.4214 0.023 Uiso 1 1 calc R . .
C21B C 0.34364(12) 0.37198(11) 0.41210(8) 0.0153(3) Uani 1 1 d . . .
C22B C 0.24871(13) 0.38162(12) 0.40472(8) 0.0215(4) Uani 1 1 d . . .
H22B H 0.2081 0.3618 0.3686 0.026 Uiso 1 1 calc R . .
C23B C 0.21344(14) 0.41982(13) 0.44975(9) 0.0255(4) Uani 1 1 d . . .
H23B H 0.1487 0.4255 0.4446 0.031 Uiso 1 1 calc R . .
C24B C 0.27265(14) 0.44979(13) 0.50239(9) 0.0238(4) Uani 1 1 d . . .
H24B H 0.2484 0.4758 0.5334 0.029 Uiso 1 1 calc R . .
C25B C 0.36715(14) 0.44172(12) 0.50980(8) 0.0217(4) Uani 1 1 d . . .
H25B H 0.4075 0.4629 0.5457 0.026 Uiso 1 1 calc R . .
C26B C 0.40308(13) 0.40278(12) 0.46503(8) 0.0200(4) Uani 1 1 d . . .
H26B H 0.4678 0.3971 0.4703 0.024 Uiso 1 1 calc R . .
C31B C 0.40861(12) 0.20334(11) 0.38091(8) 0.0170(4) Uani 1 1 d . . .
C32B C 0.40153(13) 0.17675(12) 0.43824(8) 0.0199(4) Uani 1 1 d . . .
H32B H 0.3870 0.2187 0.4656 0.024 Uiso 1 1 calc R . .
C33B C 0.41572(14) 0.08861(13) 0.45549(9) 0.0258(4) Uani 1 1 d . . .
H33B H 0.4103 0.0706 0.4945 0.031 Uiso 1 1 calc R . .
C34B C 0.43760(14) 0.02738(13) 0.41627(10) 0.0287(5) Uani 1 1 d . . .
H34B H 0.4465 -0.0327 0.4280 0.034 Uiso 1 1 calc R . .
C35B C 0.44658(17) 0.05367(13) 0.35989(10) 0.0331(5) Uani 1 1 d . . .
H35B H 0.4631 0.0118 0.3332 0.040 Uiso 1 1 calc R . .
C36B C 0.43154(15) 0.14106(13) 0.34201(9) 0.0273(5) Uani 1 1 d . . .
H36B H 0.4370 0.1584 0.3029 0.033 Uiso 1 1 calc R . .
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
Fe1A C61A 1.775(2) . ?
Fe1A C62A 1.790(2) . ?
Fe1A C63A 1.799(2) . ?
Fe1A B8A 2.106(2) . ?
Fe1A B9A 2.109(2) . ?
Fe1A B7A 2.268(2) . ?
Fe1A B2A 2.308(2) . ?
Fe1A B5A 2.349(2) . ?
Fe1A Cu1A 2.6785(5) . ?
C61A O61A 1.138(2) . ?
C62A O62A 1.146(2) . ?
C63A O63A 1.140(2) . ?
C1A B5A 1.591(3) . ?
C1A B2A 1.606(3) . ?
C1A B3A 1.607(3) . ?
C1A B4A 1.613(3) . ?
C1A H1A 0.88(2) . ?
B2A B8A 1.721(3) . ?
B2A B3A 1.798(3) . ?
B2A B5A 2.120(3) . ?
B2A H2A 1.08(2) . ?
B3A B8A 1.705(3) . ?
B3A B4A 1.896(3) . ?
B3A B7A 1.911(3) . ?
B3A H3A 1.05(2) . ?
B4A B9A 1.724(3) . ?
B4A B5A 1.778(3) . ?
B4A B7A 1.888(3) . ?
B4A H4A 1.12(2) . ?
B5A B9A 1.716(3) . ?
B5A H5A 1.12(2) . ?
B7A B8A 1.740(3) . ?
B7A B9A 1.742(3) . ?
B7A Cu1A 2.119(2) . ?
B7A H7A 1.10(2) . ?
B8A Cu1A 2.178(2) . ?
B8A H8A 1.06(2) . ?
B9A H9A 1.11(2) . ?
Cu1A P1A 2.1929(5) . ?
Cu1A H7A 1.86(2) . ?
Cu1A H8A 2.09(2) . ?
P1A C31A 1.8183(19) . ?
P1A C21A 1.8194(19) . ?
P1A C11A 1.8229(18) . ?
C11A C12A 1.388(3) . ?
C11A C16A 1.396(3) . ?
C12A C13A 1.389(3) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.388(3) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.382(3) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.390(3) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
C21A C26A 1.397(3) . ?
C21A C22A 1.397(3) . ?
C22A C23A 1.390(3) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.383(3) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.380(3) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.394(3) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C31A C36A 1.393(3) . ?
C31A C32A 1.400(3) . ?
C32A C33A 1.384(3) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.381(3) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.391(3) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.389(3) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
Fe1B C61B 1.778(2) . ?
Fe1B C63B 1.793(2) . ?
Fe1B C62B 1.796(2) . ?
Fe1B B8B 2.098(2) . ?
Fe1B B9B 2.110(2) . ?
Fe1B B7B 2.250(2) . ?
Fe1B B2B 2.311(2) . ?
Fe1B B5B 2.347(2) . ?
Fe1B Cu1B 2.7562(4) . ?
C61B O61B 1.144(2) . ?
C62B O62B 1.142(2) . ?
C63B O63B 1.144(3) . ?
C1B B5B 1.582(3) . ?
C1B B2B 1.598(3) . ?
C1B B3B 1.618(3) . ?
C1B B4B 1.619(3) . ?
C1B H1B 0.90(2) . ?
B2B B8B 1.706(3) . ?
B2B B3B 1.806(4) . ?
B2B B5B 2.129(3) . ?
B2B H2B 1.06(2) . ?
B3B B8B 1.702(3) . ?
B3B B4B 1.890(3) . ?
B3B B7B 1.895(3) . ?
B3B H3B 1.06(2) . ?
B4B B9B 1.708(3) . ?
B4B B5B 1.777(4) . ?
B4B B7B 1.884(3) . ?
B4B H4B 1.11(2) . ?
B5B B9B 1.721(3) . ?
B5B H5B 1.06(2) . ?
B7B B8B 1.739(3) . ?
B7B B9B 1.740(3) . ?
B7B Cu1B 2.122(2) . ?
B7B H7B 1.16(2) . ?
B8B Cu1B 2.150(2) . ?
B8B H8B 1.07(2) . ?
B9B H9B 1.10(2) . ?
Cu1B P1B 2.1886(5) . ?
Cu1B H7B 1.85(2) . ?
Cu1B H8B 2.03(2) . ?
P1B C21B 1.8134(18) . ?
P1B C31B 1.8181(18) . ?
P1B C11B 1.8191(18) . ?
C11B C12B 1.393(2) . ?
C11B C16B 1.398(2) . ?
C12B C13B 1.393(3) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.382(3) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.389(3) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.387(3) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
C21B C22B 1.395(3) . ?
C21B C26B 1.399(2) . ?
C22B C23B 1.384(3) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.389(3) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.387(3) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.389(3) . ?
C25B H25B 0.9500 . ?
C26B H26B 0.9500 . ?
C31B C36B 1.390(3) . ?
C31B C32B 1.393(3) . ?
C32B C33B 1.394(3) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.378(3) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.380(3) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.388(3) . ?
C35B H35B 0.9500 . ?
C36B H36B 0.9500 . ?
