#------------------------------------------------------------------------------
#$Date: 2018-01-29 18:13:51 +0200 (Mon, 29 Jan 2018) $
#$Revision: 205839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/10/4061010.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_4061010
loop_
_publ_author_name
'Sun, Yi'
'Chan, Hoi-Shan'
'Dixneuf, Pierre H.'
'Xie, Zuowei'
_publ_section_title
;
 Synthesis, Structural Characterization, Ligand Displacement Reaction, and
 Electrochemical Property of Ruthenium Complexes Incorporating Linked
 Cyclopentadienyl-Carboranyl Ligands
;
_journal_coden_ASTM              ORGND7
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              5864
_journal_page_last               5872
_journal_paper_doi               10.1021/om0493816
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C16 H22 B10'
_chemical_formula_weight         322.44
_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                 90.00(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.681(2)
_cell_length_b                   23.528(5)
_cell_length_c                   13.623(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3744.3(13)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.144
_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               4061010
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
C1 C 0.1996(3) 0.35219(14) 0.9725(2) 0.0759(14) Uani 1 1 d . . .
C1' C 0.2278(3) 0.63697(14) 0.6519(2) 0.0794(15) Uani 1 1 d . . .
C2 C 0.3180(3) 0.37678(17) 1.0284(3) 0.0896(15) Uani 1 1 d . . .
H2 H 0.3665 0.4135 1.0008 0.107 Uiso 1 1 calc R . .
C2' C 0.3109(4) 0.67129(19) 0.7301(3) 0.1135(19) Uani 1 1 d . . .
H2' H 0.3522 0.6489 0.7915 0.136 Uiso 1 1 calc R . .
C11 C 0.1545(3) 0.37893(17) 0.8780(3) 0.0923(15) Uani 1 1 d . . .
H11A H 0.0776 0.3923 0.8918 0.111 Uiso 1 1 calc R . .
H11B H 0.1471 0.3485 0.8303 0.111 Uiso 1 1 calc R . .
C11' C 0.2103(4) 0.57360(16) 0.6719(3) 0.1079(17) Uani 1 1 d . . .
H11B H 0.1727 0.5698 0.7350 0.130 Uiso 1 1 calc R . .
H11C H 0.2851 0.5560 0.6776 0.130 Uiso 1 1 calc R . .
C12 C 0.2185(3) 0.42821(15) 0.8264(2) 0.0804(14) Uani 1 1 d . . .
H12A H 0.1714 0.4388 0.7698 0.096 Uiso 1 1 calc R . .
C12' C 0.1403(4) 0.53961(15) 0.5955(3) 0.0908(15) Uani 1 1 d . . .
H12B H 0.1038 0.5665 0.5504 0.109 Uiso 1 1 calc R . .
C13 C 0.2367(3) 0.48263(14) 0.8847(2) 0.0781(14) Uani 1 1 d . . .
C13' C 0.0480(3) 0.50273(14) 0.6414(3) 0.0819(14) Uani 1 1 d . . .
C14 C 0.1597(4) 0.51706(19) 0.9349(3) 0.1022(16) Uani 1 1 d . . .
H14 H 0.0827 0.5071 0.9386 0.123 Uiso 1 1 calc R . .
C14' C -0.0390(4) 0.51664(18) 0.7070(3) 0.0974(16) Uani 1 1 d . . .
H14C H -0.0489 0.5541 0.7273 0.117 Uiso 1 1 calc R . .
C15 C 0.1988(6) 0.5668(2) 0.9799(4) 0.124(2) Uani 1 1 d . . .
H15A H 0.1481 0.5896 1.0148 0.149 Uiso 1 1 calc R . .
C15' C -0.1104(4) 0.4743(2) 0.7418(3) 0.1100(17) Uani 1 1 d . . .
H15B H -0.1676 0.4833 0.7866 0.132 Uiso 1 1 calc R . .
C16 C 0.3112(7) 0.5820(2) 0.9726(4) 0.132(2) Uani 1 1 d . . .
H16A H 0.3362 0.6151 1.0031 0.158 Uiso 1 1 calc R . .
C16' C -0.0977(4) 0.41892(19) 0.7107(3) 0.1002(16) Uani 1 1 d . . .
H16B H -0.1461 0.3910 0.7354 0.120 Uiso 1 1 calc R . .
C17 C 0.3889(5) 0.54917(18) 0.9205(3) 0.1081(17) Uani 1 1 d . . .
H17A H 0.4652 0.5601 0.9157 0.130 Uiso 1 1 calc R . .
C17' C -0.0144(3) 0.40410(16) 0.6433(3) 0.0902(15) Uani 1 1 d . . .
H17B H -0.0075 0.3667 0.6218 0.108 Uiso 1 1 calc R . .
C18 C 0.3506(3) 0.49949(14) 0.8755(2) 0.0777(14) Uani 1 1 d . . .
C18' C 0.0598(3) 0.44640(15) 0.6080(3) 0.0817(14) Uani 1 1 d . . .
C19 C 0.4128(3) 0.45799(14) 0.8158(2) 0.0778(14) Uani 1 1 d . . .
C19' C 0.1591(3) 0.44302(15) 0.5415(2) 0.0812(14) Uani 1 1 d . . .
C20 C 0.5275(4) 0.4553(2) 0.7847(3) 0.1063(17) Uani 1 1 d . . .
H20 H 0.5798 0.4830 0.8035 0.128 Uiso 1 1 calc R . .
C20' C 0.2064(4) 0.39713(18) 0.4907(3) 0.0982(16) Uani 1 1 d . . .
H20C H 0.1722 0.3615 0.4936 0.118 Uiso 1 1 calc R . .
C21 C 0.5611(5) 0.4101(3) 0.7251(4) 0.126(2) Uani 1 1 d . . .
H21A H 0.6370 0.4075 0.7050 0.152 Uiso 1 1 calc R . .
C21' C 0.3047(5) 0.4053(2) 0.4362(3) 0.1182(18) Uani 1 1 d . . .
H21B H 0.3366 0.3750 0.4021 0.142 Uiso 1 1 calc R . .
C22 C 0.4836(6) 0.3691(3) 0.6952(4) 0.125(2) Uani 1 1 d . . .
H22A H 0.5075 0.3395 0.6547 0.150 Uiso 1 1 calc R . .
C22' C 0.3561(5) 0.4581(3) 0.4316(4) 0.1250(19) Uani 1 1 d . . .
H22B H 0.4232 0.4628 0.3957 0.150 Uiso 1 1 calc R . .
C23 C 0.3727(4) 0.37192(18) 0.7247(3) 0.1011(16) Uani 1 1 d . . .
H23A H 0.3206 0.3445 0.7041 0.121 Uiso 1 1 calc R . .
C23' C 0.3075(4) 0.5049(2) 0.4811(3) 0.1144(17) Uani 1 1 d . . .
H23B H 0.3413 0.5406 0.4771 0.137 Uiso 1 1 calc R . .
C24 C 0.3371(3) 0.41586(15) 0.7860(2) 0.0759(14) Uani 1 1 d . . .
C24' C 0.2086(3) 0.49699(17) 0.5356(3) 0.0886(15) Uani 1 1 d . . .
B3 B 0.3199(3) 0.31297(16) 0.9694(3) 0.0727(15) Uani 1 1 d . . .
H3 H 0.3698 0.3072 0.9017 0.087 Uiso 1 1 calc R . .
B3' B 0.1686(5) 0.6832(2) 0.7336(3) 0.1013(18) Uani 1 1 d . . .
H3' H 0.1139 0.6694 0.7948 0.122 Uiso 1 1 calc R . .
B4 B 0.1891(4) 0.27913(18) 0.9820(3) 0.0885(16) Uani 1 1 d . . .
H4 H 0.1522 0.2516 0.9249 0.106 Uiso 1 1 calc R . .
B4' B 0.1198(4) 0.6801(2) 0.6154(3) 0.0920(17) Uani 1 1 d . . .
H4' H 0.0333 0.6648 0.5975 0.110 Uiso 1 1 calc R . .
B5 B 0.1046(4) 0.32399(19) 1.0551(4) 0.0933(17) Uani 1 1 d . . .
H5 H 0.0112 0.3253 1.0453 0.112 Uiso 1 1 calc R . .
B5' B 0.2384(4) 0.66626(18) 0.5378(3) 0.0780(15) Uani 1 1 d . . .
H5' H 0.2290 0.6421 0.4692 0.094 Uiso 1 1 calc R . .
B6 B 0.1837(4) 0.38597(18) 1.0826(3) 0.0826(16) Uani 1 1 d . . .
H6 H 0.1429 0.4278 1.0911 0.099 Uiso 1 1 calc R . .
B6' B 0.3593(4) 0.6593(2) 0.6117(4) 0.1007(18) Uani 1 1 d . . .
H6' H 0.4299 0.6304 0.5925 0.121 Uiso 1 1 calc R . .
B7 B 0.3874(4) 0.31978(18) 1.0804(3) 0.0875(16) Uani 1 1 d . . .
H7 H 0.4812 0.3184 1.0880 0.105 Uiso 1 1 calc R . .
B7' B 0.2635(7) 0.7395(2) 0.7467(4) 0.132(2) Uani 1 1 d . . .
H7' H 0.2725 0.7632 0.8159 0.158 Uiso 1 1 calc R . .
B8 B 0.3080(4) 0.25791(18) 1.0533(4) 0.0922(17) Uani 1 1 d . . .
H8 H 0.3489 0.2162 1.0432 0.111 Uiso 1 1 calc R . .
B8' B 0.1442(6) 0.7461(3) 0.6738(4) 0.122(2) Uani 1 1 d . . .
H8' H 0.0732 0.7745 0.6939 0.146 Uiso 1 1 calc R . .
B9 B 0.1712(4) 0.26573(19) 1.1100(4) 0.0971(17) Uani 1 1 d . . .
H9 H 0.1225 0.2290 1.1373 0.117 Uiso 1 1 calc R . .
B9' B 0.1885(5) 0.7365(2) 0.5511(4) 0.1011(18) Uani 1 1 d . . .
H9' H 0.1465 0.7589 0.4900 0.121 Uiso 1 1 calc R . .
B10 B 0.1678(4) 0.3318(2) 1.1716(3) 0.0938(17) Uani 1 1 d . . .
H10 H 0.1171 0.3383 1.2387 0.113 Uiso 1 1 calc R . .
B10' B 0.3351(5) 0.7233(2) 0.5494(4) 0.1044(19) Uani 1 1 d . . .
H10' H 0.3900 0.7369 0.4882 0.125 Uiso 1 1 calc R . .
B11 B 0.3024(4) 0.36499(18) 1.1532(3) 0.0881(16) Uani 1 1 d . . .
H11 H 0.3402 0.3932 1.2087 0.106 Uiso 1 1 calc R . .
B11' B 0.3814(5) 0.7247(2) 0.6707(4) 0.120(2) Uani 1 1 d . . .
H11' H 0.4684 0.7387 0.6903 0.145 Uiso 1 1 calc R . .
B12 B 0.2944(4) 0.29037(18) 1.1710(3) 0.0888(16) Uani 1 1 d . . .
H12 H 0.3266 0.2697 1.2380 0.107 Uiso 1 1 calc R . .
B12' B 0.2761(6) 0.7728(2) 0.6334(4) 0.122(2) Uani 1 1 d . . .
H12' H 0.2924 0.8187 0.6272 0.146 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 C11 1.526(5) . ?
C1 C2 1.682(5) . ?
C1 B3 1.682(5) . ?
C1 B6 1.709(6) . ?
C1 B5 1.715(5) . ?
C1 B4 1.728(5) . ?
C1' C11' 1.529(5) . ?
C1' C2' 1.652(5) . ?
C1' B4' 1.695(6) . ?
C1' B3' 1.704(6) . ?
C1' B5' 1.704(5) . ?
C1' B6' 1.713(6) . ?
C2 B3 1.703(5) . ?
C2 B7 1.720(6) . ?
C2 B11 1.732(6) . ?
C2 B6 1.747(6) . ?
C2' B3' 1.687(7) . ?
C2' B7' 1.713(8) . ?
C2' B11' 1.707(7) . ?
C2' B6' 1.733(7) . ?
C11 C12 1.549(5) . ?
C11' C12' 1.546(5) . ?
C12 C24 1.518(5) . ?
C12 C13 1.522(5) . ?
C12' C24' 1.519(5) . ?
C12' C13' 1.520(5) . ?
C13 C14 1.391(5) . ?
C13 C18 1.394(5) . ?
C13' C14' 1.392(5) . ?
C13' C18' 1.408(5) . ?
C14 C15 1.399(7) . ?
C14' C15' 1.383(6) . ?
C15 C16 1.364(8) . ?
C15' C16' 1.378(6) . ?
C16 C17 1.388(7) . ?
C16' C17' 1.382(6) . ?
C17 C18 1.393(5) . ?
C17' C18' 1.405(5) . ?
C18 C19 1.464(5) . ?
C18' C19' 1.474(5) . ?
C19 C24 1.389(5) . ?
C19 C20 1.407(5) . ?
C19' C20' 1.397(5) . ?
C19' C24' 1.398(5) . ?
C20 C21 1.394(7) . ?
C20' C21' 1.382(6) . ?
C21 C22 1.386(8) . ?
C21' C22' 1.379(7) . ?
C22 C23 1.358(7) . ?
C22' C23' 1.412(7) . ?
C23 C24 1.392(5) . ?
C23' C24' 1.386(6) . ?
B3 B7 1.713(6) . ?
B3 B4 1.732(6) . ?
B3 B8 1.733(6) . ?
B3' B4' 1.710(7) . ?
B3' B8' 1.712(8) . ?
B3' B7' 1.735(8) . ?
B4 B5 1.755(7) . ?
B4 B8 1.767(7) . ?
B4 B9 1.784(7) . ?
B4' B8' 1.767(8) . ?
B4' B5' 1.773(6) . ?
B4' B9' 1.781(7) . ?
B5 B9 1.745(7) . ?
B5 B10 1.759(7) . ?
B5 B6 1.767(6) . ?
B5' B6' 1.742(6) . ?
B5' B9' 1.762(6) . ?
B5' B10' 1.761(7) . ?
B6 B11 1.758(6) . ?
B6 B10 1.769(6) . ?
B6' B10' 1.752(7) . ?
B6' B11' 1.756(8) . ?
B7 B11 1.761(7) . ?
B7 B8 1.766(7) . ?
B7 B12 1.784(6) . ?
B7' B8' 1.718(9) . ?
B7' B12' 1.737(8) . ?
B7' B11' 1.758(9) . ?
B8 B9 1.784(7) . ?
B8 B12 1.784(7) . ?
B8' B12' 1.752(9) . ?
B8' B9' 1.763(7) . ?
B9 B12 1.761(7) . ?
B9 B10 1.766(7) . ?
B9' B10' 1.741(8) . ?
B9' B12' 1.742(8) . ?
B10 B12 1.772(7) . ?
B10 B11 1.774(7) . ?
B10' B11' 1.740(8) . ?
B10' B12' 1.772(8) . ?
B11 B12 1.775(6) . ?
B11' B12' 1.747(9) . ?
