#------------------------------------------------------------------------------
#$Date: 2018-09-01 01:47:22 +0300 (Sat, 01 Sep 2018) $
#$Revision: 210270 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/07/4300718.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_4300718
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            'C15 H40 B8 Fe O2 P2'
_chemical_formula_weight         456.74
_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                114.448(5)
_cell_angle_beta                 90.694(4)
_cell_angle_gamma                90.124(4)
_cell_formula_units_Z            4
_cell_length_a                   12.6993(14)
_cell_length_b                   13.4499(16)
_cell_length_c                   15.9396(18)
_cell_measurement_temperature    110(2)
_cell_volume                     2478.2(5)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.224
_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               4300718
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
B1 B 0.9303(7) 0.3036(7) 0.0363(6) 0.0230(18) Uani 1 1 d . . .
H1 H 0.9385 0.3437 -0.0124 0.028 Uiso 1 1 calc R . .
B2 B 1.0464(7) 0.2594(7) 0.0712(6) 0.0234(18) Uani 1 1 d . . .
H2 H 1.1258 0.2788 0.0518 0.028 Uiso 1 1 calc R . .
B3 B 0.9710(6) 0.3591(7) 0.1568(6) 0.0201(17) Uani 1 1 d . . .
H3 H 1.0096 0.4405 0.1964 0.024 Uiso 1 1 calc R . .
B4 B 0.8342(6) 0.3528(7) 0.1271(6) 0.0170(16) Uani 1 1 d . . .
B5 B 0.9520(7) 0.1620(7) -0.0006(6) 0.0237(18) Uani 1 1 d . . .
H5 H 0.9506 0.0837 -0.0643 0.028 Uiso 1 1 calc R . .
C6 C 1.0036(6) 0.1450(6) 0.0802(6) 0.0227(16) Uani 1 1 d . . .
H6 H 1.048(7) 0.104(7) 0.065(6) 0.027 Uiso 1 1 d . . .
B7 B 1.0111(6) 0.2417(7) 0.1737(6) 0.0199(16) Uani 1 1 d . . .
H7 H 1.0487 0.2167 0.2258 0.024 Uiso 1 1 calc R . .
B8 B 0.8786(6) 0.3165(7) 0.2173(6) 0.0201(17) Uani 1 1 d D . .
H8 H 0.8766 0.3684 0.2933 0.024 Uiso 1 1 calc R . .
H89 H 0.848(4) 0.224(2) 0.189(5) 0.024 Uiso 1 1 d D . .
B10 B 0.8131(7) 0.2267(7) 0.0266(6) 0.0234(18) Uani 1 1 d D . .
H10 H 0.7657 0.2131 -0.0370 0.028 Uiso 1 1 calc R . .
H91 H 0.793(6) 0.161(3) 0.057(4) 0.028 Uiso 1 1 d D . .
Fe1 Fe 0.73446(8) 0.23150(8) 0.14954(7) 0.0189(3) Uani 1 1 d D A .
P1 P 0.69953(15) 0.07788(16) 0.16399(14) 0.0219(4) Uani 1 1 d . . .
C111 C 0.5594(6) 0.0422(7) 0.1578(6) 0.0317(19) Uani 0.292(15) 1 d P A 1
H11A H 0.5347 0.0236 0.0939 0.038 Uiso 0.292(15) 1 calc PR A 1
H11B H 0.5538 -0.0253 0.1681 0.038 Uiso 0.292(15) 1 calc PR A 1
C121 C 0.484(2) 0.123(2) 0.221(2) 0.0362(17) Uani 0.292(15) 1 d P A 1
H12A H 0.4132 0.0906 0.2099 0.054 Uiso 0.292(15) 1 calc PR A 1
H12B H 0.4843 0.1887 0.2093 0.054 Uiso 0.292(15) 1 calc PR A 1
H12C H 0.5056 0.1414 0.2850 0.054 Uiso 0.292(15) 1 calc PR A 1
C112 C 0.5594(6) 0.0422(7) 0.1578(6) 0.0317(19) Uani 0.708(15) 1 d P A 2
H11C H 0.5215 0.1049 0.2037 0.038 Uiso 0.708(15) 1 calc PR A 2
H11D H 0.5317 0.0303 0.0960 0.038 Uiso 0.708(15) 1 calc PR A 2
C122 C 0.5345(10) -0.0612(10) 0.1751(9) 0.0362(17) Uani 0.708(15) 1 d P A 2
H12D H 0.4583 -0.0743 0.1704 0.054 Uiso 0.708(15) 1 calc PR A 2
H12E H 0.5596 -0.0497 0.2368 0.054 Uiso 0.708(15) 1 calc PR A 2
H12F H 0.5700 -0.1245 0.1289 0.054 Uiso 0.708(15) 1 calc PR A 2
C13 C 0.7419(7) 0.0716(7) 0.2727(6) 0.0290(18) Uani 1 1 d . A .
H13A H 0.6936 0.1170 0.3220 0.035 Uiso 1 1 calc R . .
H13B H 0.7342 -0.0047 0.2657 0.035 Uiso 1 1 calc R . .
C14 C 0.8557(8) 0.1099(8) 0.3044(6) 0.0404(18) Uani 1 1 d . . .
H14A H 0.8705 0.1043 0.3628 0.061 Uiso 1 1 calc R A .
H14B H 0.8643 0.1859 0.3130 0.061 Uiso 1 1 calc R . .
H14C H 0.9048 0.0637 0.2575 0.061 Uiso 1 1 calc R . .
C15 C 0.7627(6) -0.0405(6) 0.0758(6) 0.0266(17) Uani 1 1 d . A .
H15A H 0.8386 -0.0243 0.0749 0.032 Uiso 1 1 calc R . .
H15B H 0.7562 -0.1033 0.0926 0.032 Uiso 1 1 calc R . .
C16 C 0.7160(7) -0.0726(7) -0.0206(6) 0.035(2) Uani 1 1 d . . .
H16A H 0.7531 -0.1365 -0.0645 0.052 Uiso 1 1 calc R A .
H16B H 0.7238 -0.0116 -0.0386 0.052 Uiso 1 1 calc R . .
H16C H 0.6411 -0.0905 -0.0208 0.052 Uiso 1 1 calc R . .
P2 P 0.77200(16) 0.48900(16) 0.15022(14) 0.0215(4) Uani 1 1 d . . .
C21 C 0.8506(7) 0.5680(7) 0.1039(6) 0.0315(19) Uani 1 1 d . . .
H21A H 0.9221 0.5790 0.1321 0.038 Uiso 1 1 calc R . .
H21B H 0.8579 0.5251 0.0367 0.038 Uiso 1 1 calc R . .
C22 C 0.8036(10) 0.6825(7) 0.1210(7) 0.050(3) Uani 1 1 d . . .
H22A H 0.8493 0.7193 0.0934 0.075 Uiso 1 1 calc R . .
H22B H 0.7989 0.7270 0.1875 0.075 Uiso 1 1 calc R . .
H22C H 0.7331 0.6727 0.0929 0.075 Uiso 1 1 calc R . .
C23 C 0.6401(7) 0.4819(7) 0.1018(6) 0.0302(18) Uani 1 1 d . . .
H23A H 0.5943 0.4391 0.1247 0.036 Uiso 1 1 calc R . .
H23B H 0.6115 0.5567 0.1244 0.036 Uiso 1 1 calc R . .
C24 C 0.6354(8) 0.4307(8) -0.0027(6) 0.043(2) Uani 1 1 d . . .
H24A H 0.5623 0.4296 -0.0236 0.064 Uiso 1 1 calc R . .
H24B H 0.6619 0.3558 -0.0259 0.064 Uiso 1 1 calc R . .
H24C H 0.6789 0.4736 -0.0262 0.064 Uiso 1 1 calc R . .
C25 C 0.7565(6) 0.5735(6) 0.2713(5) 0.0224(15) Uani 1 1 d . . .
H25A H 0.7129 0.6370 0.2774 0.027 Uiso 1 1 calc R . .
H25B H 0.7164 0.5310 0.2985 0.027 Uiso 1 1 calc R . .
C26 C 0.8572(7) 0.6164(7) 0.3288(6) 0.0310(18) Uani 1 1 d . . .
H26A H 0.8388 0.6611 0.3930 0.046 Uiso 1 1 calc R . .
H26B H 0.8969 0.6610 0.3044 0.046 Uiso 1 1 calc R . .
H26C H 0.9003 0.5547 0.3258 0.046 Uiso 1 1 calc R . .
C41 C 0.6199(6) 0.2195(7) 0.0817(5) 0.0274(17) Uani 1 1 d . . .
O41 O 0.5453(4) 0.2113(5) 0.0379(4) 0.0368(15) Uani 1 1 d . A .
C42 C 0.6756(6) 0.3110(6) 0.2554(6) 0.0239(16) Uani 1 1 d . . .
O42 O 0.6375(4) 0.3619(5) 0.3255(4) 0.0315(13) Uani 1 1 d . A .
B1A B 0.4373(6) 0.6860(7) 0.4604(6) 0.0202(17) Uani 1 1 d . . .
H1A H 0.4496 0.6435 0.5071 0.024 Uiso 1 1 calc R . .
B2A B 0.5505(7) 0.7374(7) 0.4269(6) 0.0220(17) Uani 1 1 d . . .
H2A H 0.6319 0.7209 0.4454 0.026 Uiso 1 1 calc R . .
B3A B 0.4760(6) 0.6360(7) 0.3398(6) 0.0206(17) Uani 1 1 d . . .
H3A H 0.5169 0.5574 0.2986 0.025 Uiso 1 1 calc R . .
B4A B 0.3386(7) 0.6368(8) 0.3707(6) 0.0268(19) Uani 1 1 d . . .
B5A B 0.4550(7) 0.8295(7) 0.5013(6) 0.0248(19) Uani 1 1 d . . .
H5A H 0.4532 0.9064 0.5662 0.030 Uiso 1 1 calc R . .
C6A C 0.5021(6) 0.8510(6) 0.4217(5) 0.0218(15) Uani 1 1 d . . .
H6A H 0.541(7) 0.912(7) 0.430(6) 0.026 Uiso 1 1 d . . .
B7A B 0.5083(7) 0.7571(7) 0.3268(6) 0.0218(17) Uani 1 1 d . . .
H7A H 0.5412 0.7862 0.2760 0.026 Uiso 1 1 calc R . .
B8A B 0.3768(6) 0.6773(7) 0.2820(6) 0.0212(17) Uani 1 1 d D . .
H8A H 0.3748 0.6257 0.2059 0.025 Uiso 1 1 calc R . .
H89A H 0.338(4) 0.765(3) 0.299(5) 0.025 Uiso 1 1 d D . .
B10A B 0.3194(7) 0.7569(7) 0.4722(6) 0.0235(18) Uani 1 1 d D . .
H10A H 0.2786 0.7653 0.5367 0.028 Uiso 1 1 calc R . .
H91A H 0.283(6) 0.824(3) 0.449(4) 0.028 Uiso 1 1 d D . .
Fe1A Fe 0.23283(8) 0.75434(9) 0.35296(7) 0.0197(3) Uani 1 1 d D B .
P1A P 0.19496(15) 0.91144(16) 0.34650(14) 0.0230(4) Uani 1 1 d . . .
C11A C 0.0564(7) 0.9510(7) 0.3584(6) 0.0336(19) Uani 1 1 d . B .
H01A H 0.0311 0.9556 0.4184 0.040 Uiso 1 1 calc R . .
H01B H 0.0504 1.0246 0.3588 0.040 Uiso 1 1 calc R . .
C12A C -0.0148(7) 0.8715(7) 0.2813(7) 0.0362(17) Uani 1 1 d . . .
H02A H -0.0876 0.8974 0.2914 0.054 Uiso 1 1 calc R B .
H02B H -0.0111 0.7989 0.2816 0.054 Uiso 1 1 calc R . .
H02C H 0.0088 0.8675 0.2217 0.054 Uiso 1 1 calc R . .
C131 C 0.2337(7) 0.9141(7) 0.2393(6) 0.035(2) Uani 0.242(15) 1 d P B 1
H13C H 0.1875 0.8619 0.1903 0.041 Uiso 0.242(15) 1 calc PR B 1
H13D H 0.2175 0.9877 0.2430 0.041 Uiso 0.242(15) 1 calc PR B 1
C141 C 0.353(3) 0.887(3) 0.205(3) 0.0404(18) Uani 0.242(15) 1 d P B 1
H14D H 0.3600 0.8915 0.1450 0.061 Uiso 0.242(15) 1 calc PR B 1
H14E H 0.3712 0.8138 0.1981 0.061 Uiso 0.242(15) 1 calc PR B 1
H14F H 0.4009 0.9407 0.2498 0.061 Uiso 0.242(15) 1 calc PR B 1
C132 C 0.2337(7) 0.9141(7) 0.2393(6) 0.035(2) Uani 0.758(15) 1 d P B 2
H13E H 0.3100 0.8983 0.2312 0.041 Uiso 0.758(15) 1 calc PR B 2
H13F H 0.1959 0.8546 0.1884 0.041 Uiso 0.758(15) 1 calc PR B 2
C142 C 0.2131(11) 1.0218(10) 0.2303(8) 0.0404(18) Uani 0.758(15) 1 d P B 2
H14G H 0.2360 1.0151 0.1697 0.061 Uiso 0.758(15) 1 calc PR B 2
H14H H 0.2524 1.0811 0.2787 0.061 Uiso 0.758(15) 1 calc PR B 2
H14I H 0.1376 1.0378 0.2368 0.061 Uiso 0.758(15) 1 calc PR B 2
C15A C 0.2613(6) 1.0264(6) 0.4366(5) 0.0264(17) Uani 1 1 d . B .
H15C H 0.3372 1.0094 0.4361 0.032 Uiso 1 1 calc R . .
H15D H 0.2548 1.0907 0.4217 0.032 Uiso 1 1 calc R . .
C16A C 0.2205(7) 1.0571(7) 0.5336(6) 0.0308(18) Uani 1 1 d . . .
H16D H 0.2608 1.1197 0.5773 0.046 Uiso 1 1 calc R B .
H16E H 0.2285 0.9950 0.5501 0.046 Uiso 1 1 calc R . .
H16F H 0.1459 1.0765 0.5357 0.046 Uiso 1 1 calc R . .
P2A P 0.28219(16) 0.49368(16) 0.34343(14) 0.0224(4) Uani 1 1 d . . .
C21A C 0.3678(7) 0.4186(7) 0.3862(6) 0.0328(19) Uani 1 1 d . . .
H21C H 0.4396 0.4191 0.3628 0.039 Uiso 1 1 calc R . .
H21D H 0.3714 0.4562 0.4543 0.039 Uiso 1 1 calc R . .
C22A C 0.3325(10) 0.2984(8) 0.3582(8) 0.058(3) Uani 1 1 d . . .
H22D H 0.3824 0.2625 0.3839 0.088 Uiso 1 1 calc R . .
H22E H 0.3308 0.2598 0.2909 0.088 Uiso 1 1 calc R . .
H22F H 0.2621 0.2970 0.3822 0.088 Uiso 1 1 calc R . .
C23A C 0.1537(7) 0.4946(7) 0.3913(6) 0.0311(19) Uani 1 1 d . . .
H23C H 0.1063 0.5407 0.3729 0.037 Uiso 1 1 calc R . .
H23D H 0.1246 0.4193 0.3642 0.037 Uiso 1 1 calc R . .
C24A C 0.1530(9) 0.5369(9) 0.4972(6) 0.048(3) Uani 1 1 d . . .
H24D H 0.0809 0.5346 0.5176 0.072 Uiso 1 1 calc R . .
H24E H 0.1795 0.6123 0.5250 0.072 Uiso 1 1 calc R . .
H24F H 0.1982 0.4908 0.5162 0.072 Uiso 1 1 calc R . .
C25A C 0.2617(6) 0.4122(6) 0.2218(6) 0.0265(17) Uani 1 1 d . . .
H25C H 0.2233 0.3448 0.2143 0.032 Uiso 1 1 calc R . .
H25D H 0.2155 0.4533 0.1971 0.032 Uiso 1 1 calc R . .
C26A C 0.3605(7) 0.3791(7) 0.1629(6) 0.0337(19) Uani 1 1 d . . .
H26D H 0.3402 0.3356 0.0985 0.051 Uiso 1 1 calc R . .
H26E H 0.4060 0.3357 0.1848 0.051 Uiso 1 1 calc R . .
H26F H 0.3985 0.4448 0.1679 0.051 Uiso 1 1 calc R . .
C41A C 0.1200(6) 0.7594(6) 0.4189(6) 0.0263(17) Uani 1 1 d . . .
O41A O 0.0477(4) 0.7646(5) 0.4624(4) 0.0362(14) Uani 1 1 d . B .
C42A C 0.1733(6) 0.6761(6) 0.2450(6) 0.0241(16) Uani 1 1 d . . .
O42A O 0.1344(5) 0.6246(5) 0.1744(4) 0.0329(13) Uani 1 1 d . B .
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
B1 B2 1.758(12) . ?
B1 B5 1.768(13) . ?
B1 B10 1.779(12) . ?
B1 B4 1.810(11) . ?
B1 B3 1.817(12) . ?
B2 C6 1.693(12) . ?
B2 B3 1.760(12) . ?
B2 B5 1.784(13) . ?
B2 B7 1.806(12) . ?
B3 B8 1.765(12) . ?
B3 B7 1.782(11) . ?
B3 B4 1.788(11) . ?
B4 B8 1.785(11) . ?
B4 B10 1.804(12) . ?
B4 P2 1.890(8) . ?
B4 Fe1 2.209(8) . ?
B5 C6 1.537(12) . ?
B5 B10 1.941(12) . ?
C6 B7 1.521(12) . ?
B7 B8 1.945(11) . ?
B8 H89 1.19(2) . ?
B8 Fe1 2.178(8) . ?
B10 H91 1.20(2) . ?
B10 Fe1 2.188(9) . ?
Fe1 H91 1.57(4) . ?
Fe1 H89 1.59(4) . ?
Fe1 C42 1.758(8) . ?
Fe1 C41 1.769(8) . ?
Fe1 P1 2.216(2) . ?
P1 C15 1.826(8) . ?
P1 C111 1.833(8) . ?
P1 C13 1.844(8) . ?
C111 C121 1.49(3) . ?
C13 C14 1.540(13) . ?
C15 C16 1.526(11) . ?
P2 C25 1.803(8) . ?
P2 C23 1.821(8) . ?
P2 C21 1.826(8) . ?
C21 C22 1.569(11) . ?
C23 C24 1.517(12) . ?
C25 C26 1.530(11) . ?
C41 O41 1.148(9) . ?
C42 O42 1.154(9) . ?
B1A B10A 1.747(12) . ?
B1A B2A 1.775(12) . ?
B1A B5A 1.776(12) . ?
B1A B4A 1.795(12) . ?
B1A B3A 1.829(12) . ?
B2A C6A 1.681(11) . ?
B2A B3A 1.754(12) . ?
B2A B7A 1.798(12) . ?
B2A B5A 1.799(12) . ?
B3A B7A 1.772(11) . ?
B3A B8A 1.773(12) . ?
B3A B4A 1.818(12) . ?
B4A B10A 1.771(12) . ?
B4A B8A 1.785(13) . ?
B4A P2A 1.923(10) . ?
B4A Fe1A 2.181(10) . ?
B5A C6A 1.541(12) . ?
B5A B10A 1.932(12) . ?
C6A B7A 1.520(12) . ?
B7A B8A 1.944(12) . ?
B8A H89A 1.20(2) . ?
B8A Fe1A 2.187(8) . ?
B10A H91A 1.20(2) . ?
B10A Fe1A 2.173(9) . ?
Fe1A H91A 1.55(4) . ?
Fe1A H89A 1.63(4) . ?
Fe1A C42A 1.763(8) . ?
Fe1A C41A 1.772(8) . ?
Fe1A P1A 2.211(2) . ?
P1A C131 1.799(9) . ?
P1A C15A 1.814(8) . ?
P1A C11A 1.829(9) . ?
C11A C12A 1.534(12) . ?
C131 C141 1.61(4) . ?
C15A C16A 1.523(11) . ?
P2A C21A 1.795(8) . ?
P2A C25A 1.804(8) . ?
P2A C23A 1.808(9) . ?
C21A C22A 1.552(12) . ?
C23A C24A 1.541(12) . ?
C25A C26A 1.529(11) . ?
C41A O41A 1.143(10) . ?
C42A O42A 1.153(9) . ?
