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_4076782
_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            'C22 H40 B10 Ru2 Se3'
_chemical_formula_weight         851.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 117.020(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.406(4)
_cell_length_b                   11.362(2)
_cell_length_c                   17.428(4)
_cell_measurement_reflns_used    33
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      9.76
_cell_measurement_theta_min      4.83
_cell_volume                     3070.5(12)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4 diffractometer'
_diffrn_measurement_method       '\w 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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0845
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6706
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.554
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.432
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.850
_refine_ls_goodness_of_fit_obs   1.007
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5284
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.850
_refine_ls_restrained_S_obs      1.007
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_obs          0.0359
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0280P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0754
_refine_ls_wR_factor_obs         0.0705
_reflns_number_observed          3419
_reflns_number_total             5284
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om020022p.cif
_cod_data_source_block           l009
_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.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' 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^)+(0.0280P)^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^)+(0.0280P)^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        3070.5(11)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4076782