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)]
Lu, Shixiang; Jin, Guo-Xin; Eibl, Stefan; Herberhold, Max; Xin, Yan; Organometallics 21 (2002) 2533–; doi:10.1021/om020022p

data_4076781
_publ_section_title
;
 Dinuclear Half-Sandwich Complexes Containing Bridging
 1,2-Dicarba-closo-dodecaborane-1,2-dichalcogenolato Ligands. Molecular
 Structures of Cp2Fe2(CO)3[\m-Se2C2(B10H10)], Cp2Ru2[\m-S2C2(B10H10)]2,
 and Cp*2Ru2(\m-Se)[\m-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/[\s^2^(Fo^2^)+(0.0975P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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