#------------------------------------------------------------------------------
#$Date: 2018-09-01 01:47:22 +0300 (Sat, 01 Sep 2018) $
#$Revision: 210270 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/11/1101158.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_1101158
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            'C40 H39 B8 Fe N O3 P2'
_chemical_formula_weight         785.99
_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                 94.854(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.990(3)
_cell_length_b                   14.936(3)
_cell_length_c                   17.660(4)
_cell_measurement_temperature    110(2)
_cell_volume                     3939.7(14)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.325
_cod_duplicate_entry             4300714
_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/n'
_cod_database_code               1101158
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
C1 C 0.1283(3) 0.8025(3) 0.1100(2) 0.0441(10) Uani 1 1 d . . .
H1 H 0.069(3) 0.798(3) 0.074(2) 0.053 Uiso 1 1 d . . .
B2 B 0.1950(3) 0.8855(3) 0.1035(2) 0.0370(10) Uani 1 1 d . . .
H2 H 0.176(2) 0.933(2) 0.057(2) 0.044 Uiso 1 1 d . . .
B3 B 0.1315(3) 0.8435(3) 0.1951(2) 0.0343(9) Uani 1 1 d . . .
H3 H 0.072(2) 0.863(2) 0.220(2) 0.041 Uiso 1 1 d . . .
B4 B 0.1688(3) 0.7326(3) 0.1708(3) 0.0482(12) Uani 1 1 d . . .
H4 H 0.132(3) 0.667(3) 0.177(2) 0.058 Uiso 1 1 d . . .
B5 B 0.2251(3) 0.7712(3) 0.0902(3) 0.0450(12) Uani 1 1 d . . .
H5 H 0.235(2) 0.736(3) 0.036(2) 0.054 Uiso 1 1 d . . .
Fe6 Fe 0.24326(3) 0.93641(3) 0.21718(3) 0.02635(13) Uani 1 1 d . . .
B7 B 0.2241(3) 0.7940(3) 0.2482(3) 0.0371(10) Uani 1 1 d . . .
H7 H 0.217(2) 0.769(2) 0.308(2) 0.045 Uiso 1 1 d . . .
B8 B 0.2876(3) 0.7411(3) 0.1761(3) 0.0455(12) Uani 1 1 d . . .
H8 H 0.324(3) 0.670(3) 0.171(2) 0.055 Uiso 1 1 d . . .
B9 B 0.3057(3) 0.8481(3) 0.1314(2) 0.0355(10) Uani 1 1 d . . .
H9 H 0.363(2) 0.865(2) 0.100(2) 0.043 Uiso 1 1 d . . .
B10 B 0.3308(3) 0.8288(3) 0.2281(3) 0.0391(10) Uani 1 1 d . . .
H10 H 0.401(2) 0.822(2) 0.262(2) 0.047 Uiso 1 1 d . . .
C61 C 0.1631(2) 1.0190(3) 0.1873(2) 0.0362(9) Uani 1 1 d . . .
O61 O 0.11237(17) 1.0737(2) 0.16767(16) 0.0535(8) Uani 1 1 d . . .
C62 C 0.2385(2) 0.9547(2) 0.3163(2) 0.0339(8) Uani 1 1 d . . .
O62 O 0.23480(18) 0.96446(19) 0.37997(15) 0.0460(7) Uani 1 1 d . . .
C63 C 0.3390(2) 1.0031(2) 0.20596(18) 0.0273(7) Uani 1 1 d . . .
O63 O 0.40079(15) 1.04589(16) 0.19635(14) 0.0366(6) Uani 1 1 d . . .
P1 P 0.67052(5) 0.11058(5) 0.33939(4) 0.01473(16) Uani 1 1 d . . .
N1 N 0.62022(15) 0.12881(15) 0.25803(13) 0.0170(5) Uani 1 1 d . . .
C111 C 0.66555(18) 0.20976(18) 0.39677(16) 0.0173(6) Uani 1 1 d . . .
C112 C 0.6204(2) 0.2840(2) 0.36574(19) 0.0253(7) Uani 1 1 d . . .
H112 H 0.5954 0.2829 0.3145 0.030 Uiso 1 1 calc R . .
C113 C 0.6122(2) 0.3600(2) 0.4098(2) 0.0361(8) Uani 1 1 d . . .
H113 H 0.5813 0.4109 0.3887 0.043 Uiso 1 1 calc R . .
C114 C 0.6486(2) 0.3618(2) 0.4843(2) 0.0377(9) Uani 1 1 d . . .
H114 H 0.6434 0.4143 0.5139 0.045 Uiso 1 1 calc R . .
C115 C 0.6925(3) 0.2878(2) 0.5158(2) 0.0370(9) Uani 1 1 d . . .
H115 H 0.7165 0.2890 0.5673 0.044 Uiso 1 1 calc R . .
C116 C 0.7016(2) 0.2119(2) 0.47231(18) 0.0273(7) Uani 1 1 d . . .
H116 H 0.7325 0.1612 0.4938 0.033 Uiso 1 1 calc R . .
C121 C 0.61506(19) 0.02294(18) 0.38690(16) 0.0174(6) Uani 1 1 d . . .
C122 C 0.6585(2) -0.02093(19) 0.44957(17) 0.0232(7) Uani 1 1 d . . .
H122 H 0.7191 -0.0072 0.4653 0.028 Uiso 1 1 calc R . .
C123 C 0.6132(2) -0.0843(2) 0.48854(19) 0.0295(8) Uani 1 1 d . . .
H123 H 0.6422 -0.1132 0.5318 0.035 Uiso 1 1 calc R . .
C124 C 0.5251(2) -0.1056(2) 0.4643(2) 0.0314(8) Uani 1 1 d . . .
H124 H 0.4943 -0.1499 0.4906 0.038 Uiso 1 1 calc R . .
C125 C 0.4824(2) -0.0629(2) 0.40275(19) 0.0280(7) Uani 1 1 d . . .
H125 H 0.4223 -0.0784 0.3865 0.034 Uiso 1 1 calc R . .
C126 C 0.52592(19) 0.00257(19) 0.36384(17) 0.0208(6) Uani 1 1 d . . .
H126 H 0.4955 0.0331 0.3221 0.025 Uiso 1 1 calc R . .
C131 C 0.78631(17) 0.07795(18) 0.33796(16) 0.0161(6) Uani 1 1 d . . .
C132 C 0.80525(19) -0.00986(19) 0.31758(17) 0.0220(6) Uani 1 1 d . . .
H132 H 0.7585 -0.0527 0.3106 0.026 Uiso 1 1 calc R . .
C133 C 0.8929(2) -0.0341(2) 0.30763(18) 0.0264(7) Uani 1 1 d . . .
H133 H 0.9059 -0.0941 0.2944 0.032 Uiso 1 1 calc R . .
C134 C 0.9614(2) 0.0278(2) 0.31673(18) 0.0264(7) Uani 1 1 d . . .
H134 H 1.0210 0.0107 0.3092 0.032 Uiso 1 1 calc R . .
C135 C 0.9427(2) 0.1146(2) 0.33686(18) 0.0257(7) Uani 1 1 d . . .
H135 H 0.9898 0.1573 0.3433 0.031 Uiso 1 1 calc R . .
C136 C 0.85552(19) 0.14005(19) 0.34780(17) 0.0206(6) Uani 1 1 d . . .
H136 H 0.8432 0.1998 0.3620 0.025 Uiso 1 1 calc R . .
P2 P 0.64490(5) 0.13303(5) 0.17254(4) 0.01391(16) Uani 1 1 d . . .
C211 C 0.57949(18) 0.21981(18) 0.12340(16) 0.0162(6) Uani 1 1 d . . .
C212 C 0.49537(18) 0.24366(18) 0.14515(16) 0.0170(6) Uani 1 1 d . . .
H212 H 0.4719 0.2145 0.1870 0.020 Uiso 1 1 calc R . .
C213 C 0.44610(19) 0.30981(19) 0.10581(17) 0.0211(6) Uani 1 1 d . . .
H213 H 0.3888 0.3258 0.1208 0.025 Uiso 1 1 calc R . .
C214 C 0.4797(2) 0.3528(2) 0.04483(18) 0.0236(7) Uani 1 1 d . . .
H214 H 0.4457 0.3985 0.0185 0.028 Uiso 1 1 calc R . .
C215 C 0.5630(2) 0.3292(2) 0.02211(17) 0.0242(7) Uani 1 1 d . . .
H215 H 0.5858 0.3584 -0.0200 0.029 Uiso 1 1 calc R . .
C216 C 0.6125(2) 0.2633(2) 0.06099(17) 0.0230(7) Uani 1 1 d . . .
H216 H 0.6695 0.2471 0.0454 0.028 Uiso 1 1 calc R . .
C221 C 0.75994(17) 0.16025(18) 0.16082(16) 0.0156(6) Uani 1 1 d . . .
C222 C 0.79148(19) 0.24470(18) 0.18417(17) 0.0207(6) Uani 1 1 d . . .
H222 H 0.7524 0.2857 0.2058 0.025 Uiso 1 1 calc R . .
C223 C 0.8794(2) 0.2691(2) 0.17610(18) 0.0245(7) Uani 1 1 d . . .
H223 H 0.9001 0.3270 0.1915 0.029 Uiso 1 1 calc R . .
C224 C 0.9370(2) 0.2093(2) 0.14566(18) 0.0255(7) Uani 1 1 d . . .
H224 H 0.9974 0.2259 0.1404 0.031 Uiso 1 1 calc R . .
C225 C 0.90666(19) 0.1254(2) 0.12283(19) 0.0270(7) Uani 1 1 d . . .
H225 H 0.9463 0.0843 0.1020 0.032 Uiso 1 1 calc R . .
C226 C 0.81849(18) 0.1009(2) 0.13023(18) 0.0217(6) Uani 1 1 d . . .
H226 H 0.7981 0.0431 0.1143 0.026 Uiso 1 1 calc R . .
C231 C 0.61932(17) 0.02955(18) 0.12399(16) 0.0164(6) Uani 1 1 d . . .
C232 C 0.6284(2) 0.0213(2) 0.04616(18) 0.0266(7) Uani 1 1 d . . .
H232 H 0.6486 0.0709 0.0185 0.032 Uiso 1 1 calc R . .
C233 C 0.6080(2) -0.0585(2) 0.00935(19) 0.0317(8) Uani 1 1 d . . .
H233 H 0.6150 -0.0641 -0.0434 0.038 Uiso 1 1 calc R . .
C234 C 0.5775(2) -0.1301(2) 0.0491(2) 0.0293(8) Uani 1 1 d . . .
H234 H 0.5635 -0.1850 0.0236 0.035 Uiso 1 1 calc R . .
C235 C 0.5672(2) -0.1223(2) 0.1255(2) 0.0269(7) Uani 1 1 d . . .
H235 H 0.5454 -0.1716 0.1525 0.032 Uiso 1 1 calc R . .
C236 C 0.58865(18) -0.04295(19) 0.16320(18) 0.0206(6) Uani 1 1 d . . .
H236 H 0.5823 -0.0382 0.2161 0.025 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
C1 B4 1.582(7) . ?
C1 B5 1.592(6) . ?
C1 B2 1.603(6) . ?
C1 B3 1.620(6) . ?
C1 H1 1.05(4) . ?
B2 B9 1.780(6) . ?
B2 B5 1.787(7) . ?
B2 B3 2.044(6) . ?
B2 Fe6 2.210(4) . ?
B2 H2 1.11(4) . ?
B3 B7 1.770(6) . ?
B3 B4 1.812(7) . ?
B3 Fe6 2.185(4) . ?
B3 H3 1.07(3) . ?
B4 B8 1.780(7) . ?
B4 B7 1.790(7) . ?
B4 B5 1.809(6) . ?
B4 H4 1.14(4) . ?
B5 B8 1.771(7) . ?
B5 B9 1.778(6) . ?
B5 H5 1.12(4) . ?
Fe6 C61 1.770(4) . ?
Fe6 C63 1.772(3) . ?
Fe6 C62 1.779(4) . ?
Fe6 B10 2.073(4) . ?
Fe6 B7 2.221(4) . ?
Fe6 B9 2.270(4) . ?
B7 B10 1.747(6) . ?
B7 B8 1.833(6) . ?
B7 H7 1.14(4) . ?
B8 B10 1.696(7) . ?
B8 B9 1.813(6) . ?
B8 H8 1.19(4) . ?
B9 B10 1.741(6) . ?
B9 H9 1.08(4) . ?
B10 H10 1.16(4) . ?
C61 O61 1.150(4) . ?
C62 O62 1.140(4) . ?
C63 O63 1.149(4) . ?
P1 N1 1.589(2) . ?
P1 C121 1.796(3) . ?
P1 C111 1.800(3) . ?
P1 C131 1.805(3) . ?
N1 P2 1.586(2) . ?
C111 C112 1.388(4) . ?
C111 C116 1.397(4) . ?
C112 C113 1.387(4) . ?
C112 H112 0.9500 . ?
C113 C114 1.380(5) . ?
C113 H113 0.9500 . ?
C114 C115 1.380(5) . ?
C114 H114 0.9500 . ?
C115 C116 1.382(4) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C126 1.397(4) . ?
C121 C122 1.399(4) . ?
C122 C123 1.382(4) . ?
C122 H122 0.9500 . ?
C123 C124 1.390(5) . ?
C123 H123 0.9500 . ?
C124 C125 1.372(5) . ?
C124 H124 0.9500 . ?
C125 C126 1.390(4) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C131 C136 1.392(4) . ?
C131 C132 1.395(4) . ?
C132 C133 1.388(4) . ?
C132 H132 0.9500 . ?
C133 C134 1.381(4) . ?
C133 H133 0.9500 . ?
C134 C135 1.379(4) . ?
C134 H134 0.9500 . ?
C135 C136 1.390(4) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
P2 C231 1.793(3) . ?
P2 C221 1.801(3) . ?
P2 C211 1.803(3) . ?
C211 C212 1.395(4) . ?
C211 C216 1.405(4) . ?
C212 C213 1.385(4) . ?
C212 H212 0.9500 . ?
C213 C214 1.385(4) . ?
C213 H213 0.9500 . ?
C214 C215 1.388(4) . ?
C214 H214 0.9500 . ?
C215 C216 1.381(4) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C221 C226 1.389(4) . ?
C221 C222 1.397(4) . ?
C222 C223 1.386(4) . ?
C222 H222 0.9500 . ?
C223 C224 1.383(4) . ?
C223 H223 0.9500 . ?
C224 C225 1.382(4) . ?
C224 H224 0.9500 . ?
C225 C226 1.388(4) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C231 C236 1.385(4) . ?
C231 C232 1.398(4) . ?
C232 C233 1.380(4) . ?
C232 H232 0.9500 . ?
C233 C234 1.378(5) . ?
C233 H233 0.9500 . ?
C234 C235 1.376(5) . ?
C234 H234 0.9500 . ?
C235 C236 1.384(4) . ?
C235 H235 0.9500 . ?
C236 H236 0.9500 . ?
