#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:33:04 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178656 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/67/4076781.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_4076781
loop_
_publ_author_name
'Lu, Shixiang'
'Jin, Guo-Xin'
'Eibl, Stefan'
'Herberhold, Max'
'Xin, Yan'
_publ_section_title
;
 Dinuclear Half-Sandwich Complexes Containing Bridging
 1,2-Dicarba-closo-dodecaborane-1,2-dichalcogenolato Ligands. Molecular
 Structures of Cp2Fe2(CO)3[μ-Se2C2(B10H10)], Cp2Ru2[μ-S2C2(B10H10)]2,
 and Cp*2Ru2(μ-Se)[μ-Se2C2(B10H10)]
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2533
_journal_paper_doi               10.1021/om020022p
_journal_volume                  21
_journal_year                    2002
_chemical_formula_sum            'C18 H38 B20 O Ru2 S4'
_chemical_formula_weight         817.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 108.11(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.894(4)
_cell_length_b                   14.026(3)
_cell_length_c                   14.276(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.20
_cell_measurement_theta_min      5.40
_cell_volume                     3405.5(14)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4991
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    1.151
_exptl_absorpt_correction_T_max  0.3946
_exptl_absorpt_correction_T_min  0.3459
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_description       columnar
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.013
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.411
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.882
_refine_ls_goodness_of_fit_obs   0.950
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         4089
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.896
_refine_ls_restrained_S_obs      0.967
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_obs          0.0412
_refine_ls_shift/esd_max         0.071
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0975P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1245
_refine_ls_wR_factor_obs         0.1175
_reflns_number_observed          3173
_reflns_number_total             4089
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om020022p.cif
_cod_data_source_block           k001
_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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0975P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0975P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3405.5(12)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4076781
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Ru Ru 0.47422(2) 0.83929(2) 0.14763(2) 0.03050(12) Uani 1 d .
S1 S 0.44023(6) 0.99398(7) 0.07985(7) 0.0352(2) Uani 1 d .
S2 S 0.60080(5) 0.86489(7) 0.25047(7) 0.0325(2) Uani 1 d .
C1 C 0.3956(3) 0.7689(4) 0.0182(4) 0.0567(13) Uani 1 d .
H1 H 0.3426(3) 0.7904(4) -0.0190(4) 0.080 Uiso 1 calc R
C2 C 0.4642(4) 0.7920(4) -0.0030(4) 0.0594(13) Uani 1 d .
H2 H 0.4681(4) 0.8325(4) -0.0572(4) 0.080 Uiso 1 calc R
C3 C 0.5245(3) 0.7401(5) 0.0606(5) 0.070(2) Uani 1 d .
H3 H 0.5792(3) 0.7404(5) 0.0605(5) 0.080 Uiso 1 calc R
C4 C 0.4963(5) 0.6861(4) 0.1199(5) 0.088(3) Uani 1 d .
H4 H 0.5267(5) 0.6407(4) 0.1692(5) 0.080 Uiso 1 calc R
C5 C 0.4139(4) 0.7028(4) 0.0951(5) 0.072(2) Uani 1 d .
H5 H 0.3768(4) 0.6695(4) 0.1216(5) 0.080 Uiso 1 calc R
C11 C 0.3454(2) 0.9761(3) 0.2132(3) 0.0337(8) Uani 1 d .
C21 C 0.3607(2) 1.0334(3) 0.1212(3) 0.0356(8) Uani 1 d .
B31 B 0.2774(3) 0.9631(4) 0.0980(4) 0.0462(11) Uani 1 d .
H31 H 0.2675(3) 0.8972(4) 0.0540(4) 0.080 Uiso 1 calc R
B41 B 0.2473(3) 0.9737(4) 0.2044(4) 0.0512(12) Uani 1 d .
H41 H 0.2178(3) 0.9147(4) 0.2296(4) 0.080 Uiso 1 calc R
B51 B 0.3154(3) 1.0491(4) 0.2901(4) 0.0434(10) Uani 1 d .
H51 H 0.3295(3) 1.0388(4) 0.3701(4) 0.080 Uiso 1 calc R
B61 B 0.3877(3) 1.0863(3) 0.2365(3) 0.0370(9) Uani 1 d .
H61 H 0.4487(3) 1.1004(3) 0.2818(3) 0.080 Uiso 1 calc R
B71 B 0.2735(3) 1.0764(4) 0.0427(4) 0.0537(13) Uani 1 d .
H71 H 0.2607(3) 1.0848(4) -0.0373(4) 0.080 Uiso 1 calc R
B81 B 0.2005(3) 1.0408(5) 0.0975(4) 0.060(2) Uani 1 d .
H81 H 0.1394(3) 1.0266(5) 0.0527(4) 0.080 Uiso 1 calc R
B91 B 0.2231(3) 1.0941(5) 0.2150(5) 0.0568(14) Uani 1 d .
H91 H 0.1766(3) 1.1144(5) 0.2465(5) 0.080 Uiso 1 calc R
B101 B 0.3096(3) 1.1640(4) 0.2342(4) 0.0500(12) Uani 1 d .
H101 H 0.3192(3) 1.2300(4) 0.2780(4) 0.080 Uiso 1 calc R
B111 B 0.3413(3) 1.1514(3) 0.1284(4) 0.0464(11) Uani 1 d .
H111 H 0.3726(3) 1.2085(3) 0.1031(4) 0.080 Uiso 1 calc R
B121 B 0.2401(3) 1.1579(4) 0.1159(4) 0.058(2) Uani 1 d .
H121 H 0.2046(3) 1.2205(4) 0.0828(4) 0.080 Uiso 1 calc R
O O 0.5000 0.4950(7) 0.2500 0.340(14) Uani 1 d SD
C8 C 0.5105(15) 0.3719(12) 0.2014(15) 0.334(16) Uani 1 d D
H8A H 0.5662(15) 0.3806(12) 0.2113(15) 0.080 Uiso 1 calc R
H8B H 0.4908(15) 0.3165(12) 0.1605(15) 0.080 Uiso 1 calc R
C9 C 0.4764(13) 0.4351(10) 0.1759(10) 0.338(20) Uani 1 d D
H9A H 0.4207(13) 0.4219(10) 0.1604(10) 0.080 Uiso 1 calc R
H9B H 0.4865(13) 0.4604(10) 0.1178(10) 0.080 Uiso 1 calc R
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'
O O 0.0106 0.0060 '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'
Ru Ru -1.2594 0.8363 '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
C1 Ru C2 37.0(2) . .
C1 Ru C5 37.1(2) . .
C2 Ru C5 61.7(2) . .
C1 Ru C3 60.7(2) . .
C2 Ru C3 36.3(2) . .
C5 Ru C3 60.7(2) . .
C1 Ru C4 61.3(2) . .
C2 Ru C4 60.3(2) . .
C5 Ru C4 37.3(3) . .
C3 Ru C4 35.0(3) . .
C1 Ru S2 104.95(15) . 2_655
C2 Ru S2 141.3(2) . 2_655
C5 Ru S2 91.8(2) . 2_655
C3 Ru S2 150.1(2) . 2_655
C4 Ru S2 115.6(3) . 2_655
C1 Ru S2 148.77(14) . .
C2 Ru S2 115.6(2) . .
C5 Ru S2 128.9(2) . .
C3 Ru S2 88.04(15) . .
C4 Ru S2 94.0(2) . .
S2 Ru S2 102.93(4) 2_655 .
C1 Ru S1 93.0(2) . .
C2 Ru S1 86.84(15) . .
C5 Ru S1 128.0(2) . .
C3 Ru S1 116.0(2) . .
C4 Ru S1 147.1(2) . .
S2 Ru S1 89.38(3) 2_655 .
S2 Ru S1 101.12(4) . .
C1 Ru Ru 143.9(2) . 2_655
C2 Ru Ru 157.9(2) . 2_655
C5 Ru Ru 108.9(2) . 2_655
C3 Ru Ru 121.7(2) . 2_655
C4 Ru Ru 99.6(2) . 2_655
S2 Ru Ru 53.21(3) 2_655 2_655
S2 Ru Ru 52.60(3) . 2_655
S1 Ru Ru 112.81(3) . 2_655
C21 S1 Ru 106.07(13) . .
C11 S2 Ru 108.40(12) 2_655 2_655
C11 S2 Ru 129.82(13) 2_655 .
Ru S2 Ru 74.19(3) 2_655 .
C2 C1 C5 108.6(5) . .
C2 C1 Ru 72.5(3) . .
C5 C1 Ru 72.7(3) . .
C1 C2 C3 107.2(5) . .
C1 C2 Ru 70.5(3) . .
C3 C2 Ru 73.0(3) . .
C4 C3 C2 110.0(6) . .
C4 C3 Ru 72.9(3) . .
C2 C3 Ru 70.8(3) . .
C3 C4 C5 108.2(5) . .
C3 C4 Ru 72.1(3) . .
C5 C4 Ru 70.2(3) . .
C1 C5 C4 106.0(6) . .
C1 C5 Ru 70.2(3) . .
C4 C5 Ru 72.5(3) . .
C21 C11 B41 111.9(3) . .
C21 C11 B51 112.8(3) . .
B41 C11 B51 62.7(3) . .
C21 C11 B61 62.4(3) . .
B41 C11 B61 114.4(3) . .
B51 C11 B61 62.6(3) . .
C21 C11 B31 62.0(3) . .
B41 C11 B31 61.8(3) . .
B51 C11 B31 114.0(3) . .
B61 C11 B31 114.8(3) . .
C21 C11 S2 116.3(2) . 2_655
B41 C11 S2 116.2(3) . 2_655
B51 C11 S2 125.2(3) . 2_655
B61 C11 S2 123.8(2) . 2_655
B31 C11 S2 109.5(3) . 2_655
C11 C21 B111 109.9(3) . .
C11 C21 B71 110.5(3) . .
B111 C21 B71 62.5(3) . .
C11 C21 B31 61.6(3) . .
B111 C21 B31 112.7(3) . .
B71 C21 B31 61.5(3) . .
C11 C21 B61 60.9(2) . .
B111 C21 B61 61.7(3) . .
B71 C21 B61 113.3(3) . .
B31 C21 B61 113.2(3) . .
C11 C21 S1 117.6(3) . .
B111 C21 S1 121.2(3) . .
B71 C21 S1 123.1(3) . .
B31 C21 S1 119.2(3) . .
B61 C21 S1 115.5(3) . .
C11 B31 C21 56.5(2) . .
C11 B31 B71 104.4(4) . .
C21 B31 B71 59.0(3) . .
C11 B31 B81 105.0(4) . .
C21 B31 B81 106.0(4) . .
B71 B31 B81 61.1(3) . .
C11 B31 B41 59.0(3) . .
C21 B31 B41 105.2(4) . .
B71 B31 B41 109.1(4) . .
B81 B31 B41 60.2(3) . .
C11 B41 B51 58.2(3) . .
C11 B41 B31 59.2(3) . .
B51 B41 B31 108.3(4) . .
C11 B41 B81 104.6(4) . .
B51 B41 B81 108.4(4) . .
B31 B41 B81 59.5(3) . .
C11 B41 B91 104.3(4) . .
B51 B41 B91 60.4(3) . .
B31 B41 B91 107.6(4) . .
B81 B41 B91 60.0(3) . .
C11 B51 B91 104.1(4) . .
C11 B51 B41 59.1(3) . .
B91 B51 B41 59.3(3) . .
C11 B51 B101 103.9(3) . .
B91 B51 B101 59.9(3) . .
B41 B51 B101 107.3(4) . .
C11 B51 B61 58.8(2) . .
B91 B51 B61 107.5(4) . .
B41 B51 B61 108.3(3) . .
B101 B51 B61 59.4(3) . .
C11 B61 C21 56.7(2) . .
C11 B61 B111 103.8(3) . .
C21 B61 B111 58.3(3) . .
C11 B61 B101 104.8(3) . .
C21 B61 B101 105.2(3) . .
B111 B61 B101 60.6(3) . .
C11 B61 B51 58.6(3) . .
C21 B61 B51 105.0(3) . .
B111 B61 B51 108.8(3) . .
B101 B61 B51 60.7(3) . .
C21 B71 B31 59.5(3) . .
C21 B71 B111 58.2(3) . .
B31 B71 B111 107.5(3) . .
C21 B71 B81 104.8(4) . .
B31 B71 B81 59.1(3) . .
B111 B71 B81 107.4(4) . .
C21 B71 B121 104.2(4) . .
B31 B71 B121 106.9(4) . .
B111 B71 B121 59.7(3) . .
B81 B71 B121 59.8(4) . .
B31 B81 B41 60.3(3) . .
B31 B81 B71 59.8(3) . .
B41 B81 B71 108.2(3) . .
B31 B81 B121 107.4(4) . .
B41 B81 B121 107.7(4) . .
B71 B81 B121 59.7(3) . .
B31 B81 B91 108.2(4) . .
B41 B81 B91 59.8(3) . .
B71 B81 B91 108.4(4) . .
B121 B81 B91 60.3(4) . .
B101 B91 B121 59.3(3) . .
B101 B91 B51 60.2(3) . .
B121 B91 B51 107.5(4) . .
B101 B91 B41 108.4(3) . .
B121 B91 B41 107.9(4) . .
B51 B91 B41 60.4(3) . .
B101 B91 B81 108.1(4) . .
B121 B91 B81 60.2(4) . .
B51 B91 B81 108.5(4) . .
B41 B91 B81 60.1(3) . .
B121 B101 B91 60.2(4) . .
B121 B101 B51 108.0(4) . .
B91 B101 B51 59.9(3) . .
B121 B101 B61 107.9(4) . .
B91 B101 B61 108.0(4) . .
B51 B101 B61 60.0(3) . .
B121 B101 B111 59.9(3) . .
B91 B101 B111 107.8(4) . .
B51 B101 B111 107.5(3) . .
B61 B101 B111 59.7(3) . .
C21 B111 B121 105.4(4) . .
C21 B111 B71 59.3(3) . .
B121 B111 B71 60.1(3) . .
C21 B111 B61 60.0(2) . .
B121 B111 B61 107.7(4) . .
B71 B111 B61 109.3(4) . .
C21 B111 B101 105.8(3) . .
B121 B111 B101 59.6(3) . .
B71 B111 B101 108.3(4) . .
B61 B111 B101 59.7(3) . .
B101 B121 B111 60.6(3) . .
B101 B121 B91 60.4(3) . .
B111 B121 B91 108.5(4) . .
B101 B121 B71 109.2(4) . .
B111 B121 B71 60.2(3) . .
B91 B121 B71 108.4(4) . .
B101 B121 B81 108.5(4) . .
B111 B121 B81 108.4(4) . .
B91 B121 B81 59.5(4) . .
B71 B121 B81 60.5(4) . .
C9 O C9 100.4(14) 2_655 .
C9 C8 C8 91.9(16) . 2_655
C8 C9 O 104.4(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru C1 2.179(4) .
Ru C2 2.204(5) .
Ru C5 2.211(5) .
Ru C3 2.232(5) .
Ru C4 2.242(5) .
Ru S2 2.2937(11) 2_655
Ru S2 2.3124(12) .
Ru S1 2.3766(11) .
Ru Ru 2.7781(9) 2_655
S1 C21 1.789(4) .
S2 C11 1.822(4) 2_655
S2 Ru 2.2937(11) 2_655
C1 C2 1.391(7) .
C1 C5 1.396(8) .
C2 C3 1.381(8) .
C3 C4 1.345(10) .
C4 C5 1.425(11) .
C11 C21 1.634(5) .
C11 B41 1.720(6) .
C11 B51 1.705(6) .
C11 B61 1.707(6) .
C11 B31 1.725(6) .
C11 S2 1.822(4) 2_655
C21 B111 1.702(6) .
C21 B71 1.723(6) .
C21 B31 1.731(6) .
C21 B61 1.733(6) .
B31 B71 1.766(8) .
B31 B81 1.753(7) .
B31 B41 1.768(8) .
B41 B51 1.781(8) .
B41 B81 1.766(8) .
B41 B91 1.761(8) .
B51 B91 1.781(7) .
B51 B101 1.786(7) .
B51 B61 1.774(7) .
B61 B111 1.762(7) .
B61 B101 1.763(7) .
B71 B111 1.776(8) .
B71 B81 1.789(9) .
B71 B121 1.774(8) .
B81 B121 1.776(9) .
B81 B91 1.765(9) .
B91 B101 1.781(9) .
B91 B121 1.778(9) .
B101 B121 1.761(9) .
B101 B111 1.779(8) .
B111 B121 1.766(8) .
O C9 1.314(14) 2_655
O C9 1.314(14) .
C8 C9 1.07(2) .
C8 C8 1.55(3) 2_655
