#------------------------------------------------------------------------------
#$Date: 2018-01-29 18:13:51 +0200 (Mon, 29 Jan 2018) $
#$Revision: 205839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/10/4061017.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_4061017
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            'C20 H28 B10 N2 Ru'
_chemical_formula_weight         505.61
_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                105.908(2)
_cell_angle_beta                 91.420(2)
_cell_angle_gamma                102.019(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1418(10)
_cell_length_b                   9.5495(11)
_cell_length_c                   14.1986(17)
_cell_measurement_temperature    293(2)
_cell_volume                     1161.5(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.446
_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               4061017
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
Ru1 Ru 0.81669(3) 0.76775(3) 0.185308(18) 0.02321(10) Uani 1 1 d . . .
N1 N 0.6209(3) 0.7423(3) 0.1006(2) 0.0284(6) Uani 1 1 d . . .
N2 N 0.6517(3) 0.6793(3) 0.2634(2) 0.0263(5) Uani 1 1 d . . .
C1 C 0.9774(4) 1.1033(4) 0.2949(3) 0.0308(7) Uani 1 1 d . . .
C2 C 0.8010(3) 0.9832(3) 0.2650(2) 0.0245(6) Uani 1 1 d . . .
C11 C 1.1124(4) 1.0315(4) 0.2575(3) 0.0359(8) Uani 1 1 d . . .
C12 C 1.2005(5) 1.1119(5) 0.1881(4) 0.0608(13) Uani 1 1 d . . .
H12A H 1.2823 1.0659 0.1663 0.091 Uiso 1 1 calc R . .
H12B H 1.2390 1.2153 0.2228 0.091 Uiso 1 1 calc R . .
H12C H 1.1346 1.1041 0.1323 0.091 Uiso 1 1 calc R . .
C13 C 1.2241(4) 1.0420(5) 0.3445(4) 0.0559(12) Uani 1 1 d . . .
H13A H 1.3055 0.9974 0.3196 0.084 Uiso 1 1 calc R . .
H13B H 1.1732 0.9901 0.3876 0.084 Uiso 1 1 calc R . .
H13C H 1.2628 1.1450 0.3800 0.084 Uiso 1 1 calc R . .
C14 C 1.0516(3) 0.8673(4) 0.2010(3) 0.0300(7) Uani 1 1 d . . .
C15 C 1.0304(4) 0.7436(4) 0.2421(3) 0.0343(8) Uani 1 1 d . . .
H15A H 1.0586 0.7480 0.3101 0.041 Uiso 1 1 calc R . .
C16 C 0.9667(4) 0.6116(4) 0.1639(3) 0.0415(9) Uani 1 1 d . . .
H16A H 0.9409 0.5096 0.1696 0.050 Uiso 1 1 calc R . .
C17 C 0.9503(4) 0.6531(4) 0.0773(3) 0.0420(9) Uani 1 1 d . . .
H17A H 0.9111 0.5843 0.0125 0.050 Uiso 1 1 calc R . .
C18 C 1.0038(4) 0.8105(4) 0.0980(3) 0.0364(8) Uani 1 1 d . . .
H18A H 1.0108 0.8685 0.0504 0.044 Uiso 1 1 calc R . .
C21 C 0.6147(4) 0.7777(5) 0.0150(3) 0.0445(9) Uani 1 1 d . . .
H21A H 0.7043 0.8128 -0.0092 0.053 Uiso 1 1 calc R . .
C22 C 0.4827(5) 0.7643(6) -0.0379(3) 0.0599(13) Uani 1 1 d . . .
H22A H 0.4834 0.7863 -0.0978 0.072 Uiso 1 1 calc R . .
C23 C 0.3481(5) 0.7177(6) -0.0009(3) 0.0597(13) Uani 1 1 d . . .
H23A H 0.2570 0.7104 -0.0346 0.072 Uiso 1 1 calc R . .
C24 C 0.3517(4) 0.6825(5) 0.0863(3) 0.0469(10) Uani 1 1 d . . .
H24A H 0.2626 0.6515 0.1125 0.056 Uiso 1 1 calc R . .
C25 C 0.4890(4) 0.6930(4) 0.1357(3) 0.0310(7) Uani 1 1 d . . .
C26 C 0.5062(4) 0.6569(4) 0.2285(2) 0.0290(7) Uani 1 1 d . . .
C27 C 0.3882(4) 0.6061(4) 0.2787(3) 0.0422(9) Uani 1 1 d . . .
H27A H 0.2896 0.5910 0.2531 0.051 Uiso 1 1 calc R . .
C28 C 0.4171(5) 0.5779(5) 0.3664(3) 0.0499(10) Uani 1 1 d . . .
H28A H 0.3390 0.5437 0.4010 0.060 Uiso 1 1 calc R . .
C29 C 0.5649(5) 0.6017(5) 0.4021(3) 0.0450(9) Uani 1 1 d . . .
H29A H 0.5876 0.5839 0.4614 0.054 Uiso 1 1 calc R . .
C30 C 0.6777(4) 0.6515(4) 0.3497(3) 0.0361(8) Uani 1 1 d . . .
H30A H 0.7766 0.6669 0.3746 0.043 Uiso 1 1 calc R . .
B3 B 0.8836(5) 1.0448(4) 0.3846(3) 0.0329(8) Uani 1 1 d . . .
H3 H 0.9200 0.9679 0.4207 0.040 Uiso 1 1 calc R . .
B4 B 0.9847(5) 1.2321(5) 0.4062(3) 0.0432(11) Uani 1 1 d . . .
H4 H 1.0868 1.2787 0.4572 0.052 Uiso 1 1 calc R . .
B5 B 0.9667(5) 1.2812(5) 0.2957(4) 0.0437(11) Uani 1 1 d . . .
H5 H 1.0564 1.3599 0.2744 0.052 Uiso 1 1 calc R . .
B6 B 0.8543(4) 1.1213(4) 0.2076(3) 0.0317(8) Uani 1 1 d . . .
H6 H 0.8721 1.0947 0.1289 0.038 Uiso 1 1 calc R . .
B7 B 0.6925(5) 1.0387(5) 0.3598(3) 0.0350(9) Uani 1 1 d . . .
H7 H 0.6029 0.9598 0.3812 0.042 Uiso 1 1 calc R . .
B8 B 0.8063(6) 1.1952(5) 0.4488(3) 0.0434(10) Uani 1 1 d . . .
H8 H 0.7916 1.2179 0.5278 0.052 Uiso 1 1 calc R . .
B9 B 0.8552(5) 1.3421(5) 0.3931(4) 0.0441(11) Uani 1 1 d . . .
H9 H 0.8713 1.4603 0.4353 0.053 Uiso 1 1 calc R . .
B10 B 0.7749(5) 1.2728(4) 0.2683(3) 0.0395(10) Uani 1 1 d . . .
H10 H 0.7394 1.3462 0.2289 0.047 Uiso 1 1 calc R . .
B11 B 0.6746(4) 1.0862(4) 0.2495(3) 0.0317(8) Uani 1 1 d . . .
H11 H 0.5730 1.0384 0.1981 0.038 Uiso 1 1 calc R . .
B12 B 0.6744(5) 1.2219(5) 0.3641(3) 0.0405(10) Uani 1 1 d . . .
H12 H 0.5734 1.2626 0.3878 0.049 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
Ru1 N1 2.064(3) . ?
Ru1 N2 2.070(3) . ?
Ru1 C2 2.095(3) . ?
Ru1 C14 2.139(3) . ?
Ru1 C18 2.173(3) . ?
Ru1 C15 2.176(3) . ?
Ru1 C17 2.185(3) . ?
Ru1 C16 2.195(3) . ?
N1 C21 1.350(4) . ?
N1 C25 1.359(4) . ?
N2 C30 1.348(4) . ?
N2 C26 1.360(4) . ?
C1 C11 1.569(5) . ?
C1 B4 1.705(6) . ?
C1 B3 1.707(5) . ?
C1 B5 1.718(5) . ?
C1 B6 1.721(5) . ?
C1 C2 1.740(4) . ?
C2 B11 1.713(5) . ?
C2 B7 1.724(5) . ?
C2 B6 1.727(5) . ?
C2 B3 1.733(5) . ?
C11 C14 1.529(5) . ?
C11 C12 1.550(5) . ?
C11 C13 1.551(5) . ?
C14 C18 1.434(5) . ?
C14 C15 1.436(5) . ?
C15 C16 1.433(5) . ?
C16 C17 1.406(6) . ?
C17 C18 1.425(5) . ?
C21 C22 1.369(5) . ?
C22 C23 1.386(6) . ?
C23 C24 1.370(6) . ?
C24 C25 1.393(5) . ?
C25 C26 1.464(5) . ?
C26 C27 1.385(5) . ?
C27 C28 1.375(6) . ?
C28 C29 1.382(6) . ?
C29 C30 1.368(5) . ?
B3 B7 1.760(6) . ?
B3 B8 1.770(6) . ?
B3 B4 1.773(6) . ?
B4 B8 1.754(7) . ?
B4 B5 1.769(7) . ?
B4 B9 1.777(6) . ?
B5 B10 1.767(6) . ?
B5 B9 1.779(7) . ?
B5 B6 1.786(6) . ?
B6 B11 1.759(6) . ?
B6 B10 1.774(6) . ?
B7 B11 1.759(6) . ?
B7 B12 1.776(6) . ?
B7 B8 1.779(6) . ?
B8 B9 1.777(7) . ?
B8 B12 1.785(6) . ?
B9 B12 1.771(6) . ?
B9 B10 1.791(6) . ?
B10 B11 1.770(5) . ?
B10 B12 1.781(7) . ?
B11 B12 1.781(6) . ?
