#------------------------------------------------------------------------------
#$Date: 2017-02-14 15:00:14 +0200 (Tue, 14 Feb 2017) $
#$Revision: 192080 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/23/4062311.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_4062311
loop_
_publ_author_name
'Coombs, Deborah L.'
'Aldridge, Simon'
'Coles, Simon J.'
'Hursthouse, Michael B.'
_publ_section_title
;
 Influence of Ligand Steric Bulk in the Synthesis of Transition-Metal
 Borylene Complexes
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              4213
_journal_page_last               4217
_journal_paper_doi               10.1021/om030489f
_journal_volume                  22
_journal_year                    2003
_chemical_formula_sum            'C29 H35 B Fe2 O3'
_chemical_formula_weight         554.08
_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                104.092(2)
_cell_angle_beta                 92.461(3)
_cell_angle_gamma                114.425(3)
_cell_formula_units_Z            2
_cell_length_a                   9.2733(4)
_cell_length_b                   9.2964(5)
_cell_length_c                   17.1859(9)
_cell_measurement_temperature    120(2)
_cell_volume                     1290.96(11)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.425
_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               4062311
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
C1 C 0.0751(6) 0.2104(7) 0.3787(3) 0.0230(11) Uani 1 1 d . . .
C2 C 0.0022(7) 0.3085(8) 0.3488(4) 0.0304(13) Uani 1 1 d . . .
H2A H -0.0868 0.3079 0.3777 0.046 Uiso 1 1 calc R . .
H2B H -0.0379 0.2593 0.2903 0.046 Uiso 1 1 calc R . .
H2C H 0.0838 0.4224 0.3588 0.046 Uiso 1 1 calc R . .
C3 C 0.0179(6) 0.0350(7) 0.3512(3) 0.0223(11) Uani 1 1 d . . .
C4 C -0.1288(7) -0.0809(8) 0.2895(3) 0.0279(13) Uani 1 1 d . . .
H4A H -0.1338 -0.1918 0.2751 0.042 Uiso 1 1 calc R . .
H4B H -0.1239 -0.0432 0.2408 0.042 Uiso 1 1 calc R . .
H4C H -0.2246 -0.0837 0.3124 0.042 Uiso 1 1 calc R . .
C5 C 0.1099(6) -0.0081(7) 0.4015(3) 0.0228(11) Uani 1 1 d . . .
C6 C 0.0814(8) -0.1779(7) 0.4024(4) 0.0303(13) Uani 1 1 d . . .
H6A H 0.0110 -0.2116 0.4420 0.045 Uiso 1 1 calc R . .
H6B H 0.1840 -0.1788 0.4175 0.045 Uiso 1 1 calc R . .
H6C H 0.0304 -0.2549 0.3482 0.045 Uiso 1 1 calc R . .
C7 C 0.2237(7) 0.1411(7) 0.4604(3) 0.0250(12) Uani 1 1 d . . .
C8 C 0.3334(8) 0.1464(9) 0.5286(3) 0.0349(15) Uani 1 1 d . . .
H8A H 0.4237 0.2564 0.5478 0.052 Uiso 1 1 calc R . .
H8B H 0.3739 0.0641 0.5094 0.052 Uiso 1 1 calc R . .
H8C H 0.2743 0.1222 0.5734 0.052 Uiso 1 1 calc R . .
C9 C 0.2013(7) 0.2761(7) 0.4467(3) 0.0232(11) Uani 1 1 d . . .
C10 C 0.2816(8) 0.4507(7) 0.4983(4) 0.0303(13) Uani 1 1 d . . .
H10A H 0.3270 0.5234 0.4641 0.045 Uiso 1 1 calc R . .
H10B H 0.3676 0.4644 0.5387 0.045 Uiso 1 1 calc R . .
H10C H 0.2028 0.4792 0.5262 0.045 Uiso 1 1 calc R . .
C11 C 0.4462(7) 0.1427(7) 0.3625(3) 0.0213(11) Uani 1 1 d . . .
C12 C 0.3493(6) 0.3452(7) 0.3032(3) 0.0176(10) Uani 1 1 d . . .
C13 C 0.1460(6) -0.1954(7) 0.1979(3) 0.0202(11) Uani 1 1 d . . .
C14 C 0.2041(7) -0.2971(7) 0.2224(3) 0.0236(11) Uani 1 1 d . . .
H14 H 0.2928 -0.2488 0.2652 0.028 Uiso 1 1 calc R . .
C15 C 0.1366(7) -0.4659(7) 0.1861(4) 0.0260(12) Uani 1 1 d . . .
H15 H 0.1798 -0.5314 0.2036 0.031 Uiso 1 1 calc R . .
C16 C 0.0048(7) -0.5393(7) 0.1238(4) 0.0285(13) Uani 1 1 d . . .
H16 H -0.0408 -0.6547 0.0982 0.034 Uiso 1 1 calc R . .
C17 C -0.0596(7) -0.4437(7) 0.0992(3) 0.0248(12) Uani 1 1 d . . .
H17 H -0.1519 -0.4939 0.0583 0.030 Uiso 1 1 calc R . .
C18 C 0.0115(7) -0.2739(7) 0.1348(3) 0.0250(12) Uani 1 1 d . . .
H18 H -0.0310 -0.2088 0.1163 0.030 Uiso 1 1 calc R . .
C19 C 0.1160(6) 0.1444(6) 0.1676(3) 0.0184(10) Uani 1 1 d . . .
C20 C 0.5059(6) 0.1304(7) 0.1603(3) 0.0193(10) Uani 1 1 d . . .
C21 C 0.5742(7) 0.0212(7) 0.1813(3) 0.0251(12) Uani 1 1 d . . .
H21A H 0.4877 -0.0898 0.1726 0.038 Uiso 1 1 calc R . .
H21B H 0.6255 0.0664 0.2384 0.038 Uiso 1 1 calc R . .
H21C H 0.6539 0.0157 0.1465 0.038 Uiso 1 1 calc R . .
C22 C 0.3835(6) 0.0834(7) 0.0931(3) 0.0212(11) Uani 1 1 d . . .
C23 C 0.2970(7) -0.0854(7) 0.0327(3) 0.0273(12) Uani 1 1 d . . .
H23A H 0.1896 -0.1025 0.0114 0.041 Uiso 1 1 calc R . .
H23B H 0.2876 -0.1696 0.0597 0.041 Uiso 1 1 calc R . .
H23C H 0.3576 -0.0936 -0.0121 0.041 Uiso 1 1 calc R . .
C24 C 0.3731(6) 0.2285(7) 0.0867(3) 0.0209(11) Uani 1 1 d . . .
C25 C 0.2679(7) 0.2361(8) 0.0196(3) 0.0286(13) Uani 1 1 d . . .
H25A H 0.3249 0.2505 -0.0267 0.043 Uiso 1 1 calc R . .
H25B H 0.2421 0.3293 0.0397 0.043 Uiso 1 1 calc R . .
H25C H 0.1684 0.1334 0.0024 0.043 Uiso 1 1 calc R . .
C26 C 0.4858(6) 0.3658(7) 0.1504(3) 0.0204(11) Uani 1 1 d . . .
C27 C 0.5237(7) 0.5436(7) 0.1633(4) 0.0267(12) Uani 1 1 d . . .
H27A H 0.5255 0.5945 0.2207 0.040 Uiso 1 1 calc R . .
H27B H 0.4414 0.5521 0.1295 0.040 Uiso 1 1 calc R . .
H27C H 0.6289 0.6007 0.1483 0.040 Uiso 1 1 calc R . .
C28 C 0.5663(6) 0.3041(7) 0.1960(3) 0.0189(10) Uani 1 1 d . . .
C29 C 0.7024(6) 0.4110(7) 0.2657(3) 0.0240(12) Uani 1 1 d . . .
H29A H 0.8029 0.4569 0.2444 0.036 Uiso 1 1 calc R . .
H29B H 0.7113 0.3446 0.3004 0.036 Uiso 1 1 calc R . .
H29C H 0.6816 0.5012 0.2977 0.036 Uiso 1 1 calc R . .
B1 B 0.2222(7) -0.0071(7) 0.2369(3) 0.0177(11) Uani 1 1 d . . .
O1 O 0.5635(5) 0.1308(6) 0.3818(3) 0.0325(10) Uani 1 1 d . . .
O2 O 0.3966(5) 0.4895(5) 0.3293(2) 0.0238(8) Uani 1 1 d . . .
O3 O -0.0157(4) 0.1092(5) 0.1409(2) 0.0258(9) Uani 1 1 d . . .
Fe1 Fe 0.26787(8) 0.15294(9) 0.34166(4) 0.0156(2) Uani 1 1 d . . .
Fe2 Fe 0.31246(8) 0.18718(9) 0.19924(4) 0.01469(19) Uani 1 1 d . . .
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 C3 1.432(8) . ?
C1 C9 1.433(8) . ?
C1 C2 1.505(8) . ?
C1 Fe1 2.146(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C5 1.423(8) . ?
C3 C4 1.497(7) . ?
C3 Fe1 2.149(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C7 1.441(8) . ?
C5 C6 1.493(8) . ?
C5 Fe1 2.124(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C9 1.424(8) . ?
C7 C8 1.496(8) . ?
C7 Fe1 2.118(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.490(8) . ?
C9 Fe1 2.150(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 O1 1.180(7) . ?
C11 Fe1 1.723(6) . ?
C12 O2 1.182(6) . ?
C12 Fe1 1.924(5) . ?
C12 Fe2 1.930(5) . ?
C13 C14 1.399(8) . ?
C13 C18 1.418(7) . ?
C13 B1 1.542(8) . ?
C14 C15 1.386(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(8) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 O3 1.165(6) . ?
C19 Fe2 1.728(5) . ?
C20 C28 1.427(8) . ?
C20 C22 1.430(7) . ?
C20 C21 1.500(7) . ?
C20 Fe2 2.158(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.422(8) . ?
C22 C23 1.509(7) . ?
C22 Fe2 2.113(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C26 1.428(7) . ?
C24 C25 1.512(7) . ?
C24 Fe2 2.117(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C28 1.422(7) . ?
C26 C27 1.497(8) . ?
C26 Fe2 2.152(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.507(7) . ?
C28 Fe2 2.157(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
B1 Fe2 1.936(6) . ?
B1 Fe1 1.934(6) . ?
Fe1 Fe2 2.5731(10) . ?
