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#$Date: 2018-07-12 17:22:08 +0300 (Thu, 12 Jul 2018) $
#$Revision: 209000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/15/4061588.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_4061588
loop_
_publ_author_name
'Cai, Shuyi'
'Wang, Jian-Qiang'
'Jin, Guo-Xin'
_publ_section_title
;
 Heteronuclear Molybdenum and Nickel Derivatives of the 16-Electron
 Half-Sandwich Complex Cp'Rh[E2C2(B10H10)] (E = S, Se)
;
_journal_coden_ASTM              ORGND7
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4226
_journal_page_last               4231
_journal_paper_doi               10.1021/om0503949
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C34 H64 B10 Rh2 S2'
_chemical_formula_weight         850.89
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.027(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.221(2)
_cell_length_b                   18.010(4)
_cell_length_c                   11.883(3)
_cell_measurement_temperature    298(2)
_cell_volume                     2296.2(8)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.231
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4061588
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
Rh1 Rh 0.73030(6) 0.82122(3) 0.55667(6) 0.0325(3) Uani 1 1 d . . .
S1 S 0.6201(3) 0.7500 0.6573(3) 0.0356(7) Uani 1 2 d S . .
S2 S 0.6068(3) 0.7500 0.4003(3) 0.0347(7) Uani 1 2 d S . .
C1 C 0.4576(11) 0.7500 0.5591(11) 0.033(3) Uani 1 2 d S . .
C2 C 0.4503(11) 0.7500 0.4229(11) 0.035(3) Uani 1 2 d S . .
B1 B 0.4111(10) 0.8304(5) 0.4819(10) 0.039(2) Uani 1 1 d . . .
H1 H 0.4644 0.8826 0.4942 0.046 Uiso 1 1 calc R . .
B2 B 0.3399(10) 0.7999(6) 0.5862(12) 0.047(3) Uani 1 1 d . . .
H2 H 0.3477 0.8319 0.6669 0.056 Uiso 1 1 calc R . .
B3 B 0.3269(10) 0.7992(6) 0.3420(11) 0.046(3) Uani 1 1 d . . .
H3 H 0.3260 0.8310 0.2627 0.055 Uiso 1 1 calc R . .
B4 B 0.2472(10) 0.8305(6) 0.4453(12) 0.049(3) Uani 1 1 d . . .
H4 H 0.1918 0.8818 0.4335 0.059 Uiso 1 1 calc R . .
B5 B 0.2034(14) 0.7500 0.5097(16) 0.045(4) Uani 1 2 d S . .
H5 H 0.1199 0.7500 0.5404 0.054 Uiso 1 2 calc SR . .
B6 B 0.1928(16) 0.7500 0.355(2) 0.058(5) Uani 1 2 d S . .
H6 H 0.1039 0.7500 0.2840 0.070 Uiso 1 2 calc SR . .
C3 C 0.8097(8) 0.9116(5) 0.4780(9) 0.040(2) Uani 1 1 d . . .
C4 C 0.7588(8) 0.9421(5) 0.5624(9) 0.039(2) Uani 1 1 d . . .
H4A H 0.6917 0.9789 0.5455 0.047 Uiso 1 1 calc R . .
C5 C 0.8185(8) 0.9137(5) 0.6743(9) 0.043(2) Uani 1 1 d . . .
C6 C 0.9119(7) 0.8629(5) 0.6594(10) 0.048(2) Uani 1 1 d . . .
H6A H 0.9727 0.8361 0.7225 0.057 Uiso 1 1 calc R . .
C7 C 0.9063(8) 0.8625(6) 0.5390(9) 0.044(2) Uani 1 1 d . . .
H7A H 0.9626 0.8353 0.5044 0.053 Uiso 1 1 calc R . .
C8 C 0.7808(10) 0.9327(6) 0.3494(10) 0.057(3) Uani 1 1 d . . .
C9 C 0.6437(11) 0.9539(8) 0.2974(11) 0.077(4) Uani 1 1 d . . .
H9A H 0.5923 0.9112 0.2965 0.116 Uiso 1 1 calc R . .
H9B H 0.6300 0.9718 0.2185 0.116 Uiso 1 1 calc R . .
H9C H 0.6227 0.9922 0.3445 0.116 Uiso 1 1 calc R . .
C10 C 0.8126(13) 0.8700(8) 0.2748(11) 0.080(4) Uani 1 1 d . . .
H10A H 0.8996 0.8582 0.3044 0.119 Uiso 1 1 calc R . .
H10B H 0.7939 0.8859 0.1944 0.119 Uiso 1 1 calc R . .
H10C H 0.7640 0.8267 0.2790 0.119 Uiso 1 1 calc R . .
C11 C 0.8605(12) 1.0015(7) 0.3447(13) 0.081(4) Uani 1 1 d . . .
H11A H 0.8354 1.0420 0.3852 0.122 Uiso 1 1 calc R . .
H11B H 0.8491 1.0152 0.2641 0.122 Uiso 1 1 calc R . .
H11C H 0.9468 0.9904 0.3817 0.122 Uiso 1 1 calc R . .
C12 C 0.7987(10) 0.9357(6) 0.7898(9) 0.057(3) Uani 1 1 d . . .
C13 C 0.6625(11) 0.9589(8) 0.7717(12) 0.077(4) Uani 1 1 d . . .
H13A H 0.6434 1.0013 0.7205 0.116 Uiso 1 1 calc R . .
H13B H 0.6508 0.9713 0.8463 0.116 Uiso 1 1 calc R . .
H13C H 0.6083 0.9185 0.7369 0.116 Uiso 1 1 calc R . .
C14 C 0.8329(14) 0.8764(8) 0.8797(11) 0.083(4) Uani 1 1 d . . .
H14A H 0.7787 0.8345 0.8543 0.125 Uiso 1 1 calc R . .
H14B H 0.8246 0.8947 0.9529 0.125 Uiso 1 1 calc R . .
H14C H 0.9176 0.8615 0.8903 0.125 Uiso 1 1 calc R . .
C15 C 0.8807(14) 1.0052(8) 0.8308(13) 0.089(4) Uani 1 1 d . . .
H15A H 0.9650 0.9944 0.8324 0.133 Uiso 1 1 calc R . .
H15B H 0.8786 1.0191 0.9082 0.133 Uiso 1 1 calc R . .
H15C H 0.8494 1.0454 0.7772 0.133 Uiso 1 1 calc R . .
C16 C 0.699(3) 0.2500 0.028(3) 0.170(15) Uani 1 2 d SD . .
C17 C 0.569(2) 0.2500 0.040(2) 0.122(9) Uani 1 2 d SD . .
C18 C 0.482(3) 0.1875(15) -0.005(2) 0.111(14) Uani 0.50 1 d PD . .
H18A H 0.4092 0.1931 0.0230 0.133 Uiso 0.50 1 calc PR . .
H18B H 0.4533 0.1896 -0.0905 0.133 Uiso 0.50 1 calc PR . .
C19 C 0.540(3) 0.1138(19) 0.032(3) 0.115(12) Uani 0.50 1 d PDU . .
H19A H 0.5352 0.1031 0.1108 0.138 Uiso 0.50 1 calc PR . .
H19B H 0.4918 0.0760 -0.0202 0.138 Uiso 0.50 1 calc PR . .
C20 C 0.671(2) 0.1089(15) 0.032(3) 0.095(9) Uani 0.50 1 d PDU . .
H20A H 0.6690 0.0923 -0.0463 0.114 Uiso 0.50 1 calc PR . .
H20B H 0.7077 0.0686 0.0850 0.114 Uiso 0.50 1 calc PR . .
C21 C 0.763(3) 0.1709(16) 0.061(3) 0.103(10) Uani 0.50 1 d PDU . .
H21A H 0.8245 0.1638 0.0193 0.123 Uiso 0.50 1 calc PR . .
H21B H 0.8063 0.1697 0.1449 0.123 Uiso 0.50 1 calc PR . .
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
Rh1 C7 2.177(8) . ?
Rh1 C6 2.179(9) . ?
Rh1 C3 2.191(8) . ?
Rh1 C4 2.198(8) . ?
Rh1 C5 2.213(9) . ?
Rh1 S1 2.339(3) . ?
Rh1 S2 2.348(3) . ?
Rh1 Rh1 2.5654(13) 4_575 ?
S1 C1 1.854(13) . ?
S1 Rh1 2.339(3) 4_575 ?
S2 C2 1.852(12) . ?
S2 Rh1 2.348(3) 4_575 ?
C1 C2 1.597(17) . ?
C1 B2 1.704(14) 4_575 ?
C1 B2 1.704(14) . ?
C1 B1 1.712(12) 4_575 ?
C1 B1 1.712(12) . ?
C2 B3 1.687(15) 4_575 ?
C2 B3 1.687(15) . ?
C2 B1 1.722(11) 4_575 ?
C2 B1 1.722(11) . ?
B1 B3 1.746(16) . ?
B1 B2 1.748(15) . ?
B1 B4 1.761(15) . ?
B2 B5 1.779(18) . ?
B2 B4 1.780(18) . ?
B2 B2 1.80(2) 4_575 ?
B3 B3 1.77(2) 4_575 ?
B3 B6 1.791(18) . ?
B3 B4 1.808(16) . ?
B4 B5 1.775(15) . ?
B4 B6 1.803(17) . ?
B5 B4 1.775(15) 4_575 ?
B5 B2 1.779(18) 4_575 ?
B5 B6 1.81(3) . ?
B6 B3 1.791(18) 4_575 ?
B6 B4 1.803(17) 4_575 ?
C3 C4 1.403(12) . ?
C3 C7 1.423(13) . ?
C3 C8 1.515(14) . ?
C4 C5 1.398(13) . ?
C5 C6 1.440(13) . ?
C5 C12 1.507(14) . ?
C6 C7 1.413(14) . ?
C8 C9 1.529(16) . ?
C8 C11 1.540(15) . ?
C8 C10 1.541(16) . ?
C12 C14 1.480(17) . ?
C12 C13 1.537(16) . ?
C12 C15 1.546(16) . ?
C16 C17 1.503(10) . ?
C16 C21 1.59(3) . ?
C16 C21 1.59(3) 4_565 ?
C17 C18 1.490(10) . ?
C17 C18 1.490(10) 4_565 ?
C18 C19 1.487(10) . ?
C19 C20 1.479(10) . ?
C20 C21 1.492(10) . ?
