#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:35:27 +0100 (vie 25 de mar de 2016) $
#$Revision: 179755 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/51/7005165.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_7005165
loop_
_publ_author_name
'Liu, Shuang'
'Jin, Guo-Xin'
_publ_section_title
;
 A facile and general approach to the Rh-M (M = Co, Rh) single bond
 supported by ortho-carborane-1,2-dichalcogenolato ligands.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              949
_journal_page_last               954
_journal_paper_doi               10.1039/b617295d
_journal_year                    2007
_chemical_formula_sum            'C17 H30 B10 Rh2 S2'
_chemical_formula_weight         612.45
_chemical_name_systematic
;
?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.371(7)
_cell_length_b                   12.197(4)
_cell_length_c                   10.192(3)
_cell_measurement_reflns_used    881
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.01
_cell_measurement_theta_min      2.79
_cell_volume                     2532.4(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12126
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    1.473
_exptl_absorpt_correction_T_max  0.8667
_exptl_absorpt_correction_T_min  0.5263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2916
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0316P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0753
_reflns_number_gt                2263
_reflns_number_total             2916
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b617295d.txt
_cod_data_source_block           f60603a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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      Pnma
_cod_database_code               7005165
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, 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
Rh2 Rh 0.25181(2) 0.2500 0.29099(4) 0.03733(12) Uani 1 2 d S . .
Rh1 Rh 0.309794(18) 0.2500 0.51516(3) 0.03661(12) Uani 1 2 d S . .
S1 S 0.22701(4) 0.12665(8) 0.45778(9) 0.0400(2) Uani 1 1 d . . .
B3 B 0.1683(3) 0.2500 0.6832(6) 0.0452(15) Uani 1 2 d S . .
H3 H 0.2152 0.2500 0.7365 0.054 Uiso 1 2 calc SR . .
B4 B 0.1176(2) 0.1321(5) 0.6747(5) 0.0573(13) Uani 1 1 d . . .
H4 H 0.1317 0.0547 0.7223 0.069 Uiso 1 1 calc R . .
B5 B 0.0760(2) 0.1323(5) 0.5229(5) 0.0628(15) Uani 1 1 d . . .
H5 H 0.0633 0.0552 0.4730 0.075 Uiso 1 1 calc R . .
B6 B 0.0993(3) 0.2500 0.4329(7) 0.0548(18) Uani 1 2 d S . .
H6 H 0.1016 0.2500 0.3251 0.066 Uiso 1 2 calc SR . .
B7 B 0.0924(3) 0.2500 0.7645(7) 0.0600(19) Uani 1 2 d S . .
H7 H 0.0894 0.2500 0.8722 0.072 Uiso 1 2 calc SR . .
B8 B 0.0358(2) 0.1776(5) 0.6668(5) 0.0687(16) Uani 1 1 d . . .
H8 H -0.0044 0.1302 0.7113 0.082 Uiso 1 1 calc R . .
B9 B 0.0254(3) 0.2500 0.5189(8) 0.075(2) Uani 1 2 d S . .
H9 H -0.0218 0.2500 0.4667 0.090 Uiso 1 2 calc SR . .
C1 C 0.15359(16) 0.1837(3) 0.5364(3) 0.0404(8) Uani 1 1 d . . .
C2 C 0.36597(17) 0.1925(3) 0.6837(3) 0.0473(10) Uani 1 1 d . . .
C3 C 0.39637(18) 0.1570(4) 0.5640(4) 0.0569(11) Uani 1 1 d . . .
C4 C 0.4170(3) 0.2500 0.4947(6) 0.068(2) Uani 1 2 d S . .
C5 C 0.3413(2) 0.1195(4) 0.7926(4) 0.0769(15) Uani 1 1 d . . .
H5A H 0.3236 0.0534 0.7558 0.115 Uiso 1 1 calc R . .
H5B H 0.3077 0.1570 0.8410 0.115 Uiso 1 1 calc R . .
H5C H 0.3770 0.1016 0.8503 0.115 Uiso 1 1 calc R . .
C6 C 0.4092(3) 0.0390(5) 0.5300(5) 0.106(2) Uani 1 1 d . . .
H6A H 0.4402 0.0087 0.5908 0.158 Uiso 1 1 calc R . .
H6B H 0.4265 0.0344 0.4426 0.158 Uiso 1 1 calc R . .
H6C H 0.3688 -0.0016 0.5348 0.158 Uiso 1 1 calc R . .
C7 C 0.4587(3) 0.2500 0.3719(6) 0.122(4) Uani 1 2 d S . .
H7A H 0.4585 0.1781 0.3336 0.183 Uiso 0.50 1 calc PR . .
H7B H 0.5029 0.2701 0.3939 0.183 Uiso 0.50 1 calc PR . .
H7C H 0.4412 0.3018 0.3102 0.183 Uiso 0.50 1 calc PR . .
C8 C 0.3168(2) 0.1945(4) 0.1354(4) 0.0759(15) Uani 1 1 d . . .
H8A H 0.3529 0.1497 0.1512 0.091 Uiso 1 1 calc R . .
C9 C 0.2539(3) 0.1595(5) 0.1079(4) 0.0855(17) Uani 1 1 d . . .
H9A H 0.2406 0.0866 0.1039 0.103 Uiso 1 1 calc R . .
C10 C 0.2131(4) 0.2500 0.0867(6) 0.094(3) Uani 1 2 d S . .
H10 H 0.1689 0.2500 0.0638 0.113 Uiso 1 2 calc SR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 Rh2 C9 61.2(3) . 7_565 ?
C9 Rh2 C8 37.06(17) . . ?
C9 Rh2 C8 61.25(17) 7_565 . ?
C9 Rh2 C8 61.25(17) . 7_565 ?
C9 Rh2 C8 37.06(17) 7_565 7_565 ?
C8 Rh2 C8 36.3(3) . 7_565 ?
C9 Rh2 C10 37.08(17) . . ?
C9 Rh2 C10 37.08(17) 7_565 . ?
C8 Rh2 C10 62.2(2) . . ?
C8 Rh2 C10 62.2(2) 7_565 . ?
C9 Rh2 S1 164.27(17) . 7_565 ?
C9 Rh2 S1 107.69(15) 7_565 7_565 ?
C8 Rh2 S1 150.10(14) . 7_565 ?
C8 Rh2 S1 117.65(13) 7_565 7_565 ?
C10 Rh2 S1 127.34(12) . 7_565 ?
C9 Rh2 S1 107.69(15) . . ?
C9 Rh2 S1 164.27(17) 7_565 . ?
C8 Rh2 S1 117.65(13) . . ?
C8 Rh2 S1 150.10(14) 7_565 . ?
C10 Rh2 S1 127.34(12) . . ?
S1 Rh2 S1 80.62(5) 7_565 . ?
C9 Rh2 Rh1 139.07(17) . . ?
C9 Rh2 Rh1 139.07(17) 7_565 . ?
C8 Rh2 Rh1 111.61(13) . . ?
C8 Rh2 Rh1 111.61(13) 7_565 . ?
C10 Rh2 Rh1 173.4(2) . . ?
S1 Rh2 Rh1 56.66(3) 7_565 . ?
S1 Rh2 Rh1 56.66(3) . . ?
C3 Rh1 C3 63.5(2) 7_565 . ?
C3 Rh1 C2 38.66(14) 7_565 7_565 ?
C3 Rh1 C2 63.73(14) . 7_565 ?
C3 Rh1 C2 63.73(14) 7_565 . ?
C3 Rh1 C2 38.66(14) . . ?
C2 Rh1 C2 37.5(2) 7_565 . ?
C3 Rh1 C4 37.57(13) 7_565 . ?
C3 Rh1 C4 37.57(13) . . ?
C2 Rh1 C4 63.41(17) 7_565 . ?
C2 Rh1 C4 63.41(17) . . ?
C3 Rh1 S1 171.20(12) 7_565 . ?
C3 Rh1 S1 108.05(12) . . ?
C2 Rh1 S1 141.61(10) 7_565 . ?
C2 Rh1 S1 111.68(11) . . ?
C4 Rh1 S1 134.05(7) . . ?
C3 Rh1 S1 108.05(12) 7_565 7_565 ?
C3 Rh1 S1 171.20(12) . 7_565 ?
C2 Rh1 S1 111.68(11) 7_565 7_565 ?
C2 Rh1 S1 141.61(10) . 7_565 ?
C4 Rh1 S1 134.05(7) . 7_565 ?
S1 Rh1 S1 80.25(5) . 7_565 ?
C3 Rh1 Rh2 125.53(11) 7_565 . ?
C3 Rh1 Rh2 125.53(11) . . ?
C2 Rh1 Rh2 160.25(11) 7_565 . ?
C2 Rh1 Rh2 160.25(11) . . ?
C4 Rh1 Rh2 111.89(15) . . ?
S1 Rh1 Rh2 56.34(3) . . ?
S1 Rh1 Rh2 56.34(3) 7_565 . ?
C1 S1 Rh2 104.54(12) . . ?
C1 S1 Rh1 103.59(12) . . ?
Rh2 S1 Rh1 67.00(3) . . ?
C1 B3 C1 55.8(3) . 7_565 ?
C1 B3 B7 104.9(4) . . ?
C1 B3 B7 104.9(4) 7_565 . ?
C1 B3 B4 58.5(2) . . ?
C1 B3 B4 103.7(4) 7_565 . ?
B7 B3 B4 60.6(2) . . ?
C1 B3 B4 103.7(4) . 7_565 ?
C1 B3 B4 58.5(2) 7_565 7_565 ?
B7 B3 B4 60.6(2) . 7_565 ?
B4 B3 B4 108.4(5) . 7_565 ?
C1 B4 B8 104.7(4) . . ?
C1 B4 B5 58.8(2) . . ?
B8 B4 B5 60.3(3) . . ?
C1 B4 B3 59.4(3) . . ?
B8 B4 B3 107.4(4) . . ?
B5 B4 B3 108.8(4) . . ?
C1 B4 B7 104.5(4) . . ?
B8 B4 B7 59.7(3) . . ?
B5 B4 B7 108.2(4) . . ?
B3 B4 B7 59.2(3) . . ?
C1 B5 B4 59.0(2) . . ?
C1 B5 B9 104.1(4) . . ?
B4 B5 B9 107.5(4) . . ?
C1 B5 B8 104.3(3) . . ?
B4 B5 B8 59.7(3) . . ?
B9 B5 B8 59.7(3) . . ?
C1 B5 B6 59.7(3) . . ?
B4 B5 B6 109.1(4) . . ?
B9 B5 B6 59.0(3) . . ?
B8 B5 B6 107.5(4) . . ?
C1 B6 C1 55.7(3) 7_565 . ?
C1 B6 B9 104.2(4) 7_565 . ?
C1 B6 B9 104.2(4) . . ?
C1 B6 B5 103.6(4) 7_565 . ?
C1 B6 B5 58.4(2) . . ?
B9 B6 B5 60.5(3) . . ?
C1 B6 B5 58.4(2) 7_565 7_565 ?
C1 B6 B5 103.6(4) . 7_565 ?
B9 B6 B5 60.5(3) . 7_565 ?
B5 B6 B5 108.5(5) . 7_565 ?
B3 B7 B8 108.1(4) . . ?
B3 B7 B8 108.1(4) . 7_565 ?
B8 B7 B8 60.2(5) . 7_565 ?
B3 B7 B4 60.2(2) . . ?
B8 B7 B4 59.5(3) . . ?
B8 B7 B4 107.6(5) 7_565 . ?
B3 B7 B4 60.2(2) . 7_565 ?
B8 B7 B4 107.6(5) . 7_565 ?
B8 B7 B4 59.5(3) 7_565 7_565 ?
B4 B7 B4 107.8(5) . 7_565 ?
B4 B8 B9 108.2(4) . . ?
B4 B8 B7 60.8(3) . . ?
B9 B8 B7 108.2(4) . . ?
B4 B8 B8 108.4(3) . 7_565 ?
B9 B8 B8 59.9(2) . 7_565 ?
B7 B8 B8 59.9(2) . 7_565 ?
B4 B8 B5 60.1(3) . . ?
B9 B8 B5 60.1(3) . . ?
B7 B8 B5 108.8(4) . . ?
B8 B8 B5 108.2(3) 7_565 . ?
B6 B9 B8 109.1(4) . 7_565 ?
B6 B9 B8 109.1(4) . . ?
B8 B9 B8 60.2(4) 7_565 . ?
B6 B9 B5 60.5(3) . 7_565 ?
B8 B9 B5 60.2(3) 7_565 7_565 ?
B8 B9 B5 108.5(5) . 7_565 ?
B6 B9 B5 60.5(3) . . ?
B8 B9 B5 108.5(5) 7_565 . ?
B8 B9 B5 60.2(3) . . ?
B5 B9 B5 108.7(5) 7_565 . ?
C1 C1 B5 111.5(2) 7_565 . ?
C1 C1 B4 111.6(2) 7_565 . ?
B5 C1 B4 62.2(3) . . ?
C1 C1 B3 62.09(15) 7_565 . ?
B5 C1 B3 113.7(3) . . ?
B4 C1 B3 62.1(2) . . ?
C1 C1 B6 62.13(15) 7_565 . ?
B5 C1 B6 61.9(3) . . ?
B4 C1 B6 113.6(3) . . ?
B3 C1 B6 114.9(3) . . ?
C1 C1 S1 112.30(12) 7_565 . ?
B5 C1 S1 125.5(3) . . ?
B4 C1 S1 124.8(3) . . ?
B3 C1 S1 114.5(3) . . ?
B6 C1 S1 115.6(3) . . ?
C2 C2 C3 107.6(3) 7_565 . ?
C2 C2 C5 126.2(3) 7_565 . ?
C3 C2 C5 126.2(4) . . ?
C2 C2 Rh1 71.25(11) 7_565 . ?
C3 C2 Rh1 69.7(2) . . ?
C5 C2 Rh1 126.5(3) . . ?
C4 C3 C2 108.3(4) . . ?
C4 C3 C6 127.4(4) . . ?
C2 C3 C6 124.0(4) . . ?
C4 C3 Rh1 72.7(3) . . ?
C2 C3 Rh1 71.6(2) . . ?
C6 C3 Rh1 126.3(3) . . ?
C3 C4 C3 108.1(5) . 7_565 ?
C3 C4 C7 125.9(3) . . ?
C3 C4 C7 125.9(3) 7_565 . ?
C3 C4 Rh1 69.7(3) . . ?
C3 C4 Rh1 69.7(3) 7_565 . ?
C7 C4 Rh1 129.6(4) . . ?
C8 C8 C9 108.0(3) 7_565 . ?
C8 C8 Rh2 71.86(13) 7_565 . ?
C9 C8 Rh2 71.3(2) . . ?
C8 C9 C10 109.8(5) . . ?
C8 C9 Rh2 71.6(3) . . ?
C10 C9 Rh2 73.7(3) . . ?
C9 C10 C9 104.3(7) 7_565 . ?
C9 C10 Rh2 69.2(3) 7_565 . ?
C9 C10 Rh2 69.2(3) . . ?
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
Rh2 C9 2.169(4) . ?
Rh2 C9 2.169(4) 7_565 ?
Rh2 C8 2.174(4) . ?
Rh2 C8 2.174(4) 7_565 ?
Rh2 C10 2.227(6) . ?
Rh2 S1 2.3256(11) 7_565 ?
Rh2 S1 2.3256(11) . ?
Rh2 Rh1 2.5721(8) . ?
Rh1 C3 2.155(4) 7_565 ?
Rh1 C3 2.155(4) . ?
Rh1 C2 2.180(3) 7_565 ?
Rh1 C2 2.180(3) . ?
Rh1 C4 2.194(5) . ?
Rh1 S1 2.3344(11) . ?
Rh1 S1 2.3344(11) 7_565 ?
S1 C1 1.834(3) . ?
B3 C1 1.727(6) . ?
B3 C1 1.727(6) 7_565 ?
B3 B7 1.754(9) . ?
B3 B4 1.773(6) . ?
B3 B4 1.773(6) 7_565 ?
B4 C1 1.709(5) . ?
B4 B8 1.757(7) . ?
B4 B5 1.764(7) . ?
B4 B7 1.779(6) . ?
B5 C1 1.707(5) . ?
B5 B9 1.767(7) . ?
B5 B8 1.768(7) . ?
B5 B6 1.768(7) . ?
B6 C1 1.730(6) 7_565 ?
B6 C1 1.730(6) . ?
B6 B9 1.741(9) . ?
B6 B5 1.768(7) 7_565 ?
B7 B8 1.760(8) . ?
B7 B8 1.760(8) 7_565 ?
B7 B4 1.779(6) 7_565 ?
B8 B9 1.760(8) . ?
B8 B8 1.766(12) 7_565 ?
B9 B8 1.760(8) 7_565 ?
B9 B5 1.767(7) 7_565 ?
C1 C1 1.617(7) 7_565 ?
C2 C2 1.402(8) 7_565 ?
C2 C3 1.435(5) . ?
C2 C5 1.509(5) . ?
C3 C4 1.401(5) . ?
C3 C6 1.504(7) . ?
C4 C3 1.401(5) 7_565 ?
C4 C7 1.513(8) . ?
C8 C8 1.353(10) 7_565 ?
C8 C9 1.380(6) . ?
C9 C10 1.399(7) . ?
C10 C9 1.399(7) 7_565 ?
