Dinuclear Cp* Cobalt Complexes of the 1,2,4,5-Benzenetetrathiolate Bischelating Ligand
Mitsushiro Nomura; Marc Fourmigué; Inorganic Chemistry 47 (2008) 1301–1312; doi:10.1021/ic700778b

data_4303973
_publ_section_title
;
Dinuclear Cp* Cobalt Complexes of the 1,2,4,5-Benzenetetrathiolate
Bischelating Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1301
_journal_page_last               1312
_journal_paper_doi               10.1021/ic700778b
_journal_volume                  47
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C22 H31 Co1 S4'
_chemical_formula_sum            'C22 H31 Co S4'
_chemical_formula_weight         482.64
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2007-09-19T10:57:07-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 96.203(12)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.341(4)
_cell_length_b                   17.836(4)
_cell_length_c                   18.804(5)
_cell_measurement_reflns_used    5876
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.95
_cell_measurement_theta_min      2.46
_cell_measurement_wavelength     0.71073
_cell_volume                     4782(2)
_computing_cell_refinement       'Bruker SMART, 2006'
_computing_data_collection       'Bruker SMART, 2006'
_computing_data_reduction        'Bruker SAINT, 2006'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by SAINT Bruker-AXS'
_diffrn_orient_matrix_UB_11      -0.03588
_diffrn_orient_matrix_UB_12      0.267909E-1
_diffrn_orient_matrix_UB_13      -0.409348E-1
_diffrn_orient_matrix_UB_21      -0.565634E-1
_diffrn_orient_matrix_UB_22      -0.31058E-1
_diffrn_orient_matrix_UB_23      0.6346E-2
_diffrn_orient_matrix_UB_31      -0.208111E-1
_diffrn_orient_matrix_UB_32      0.382243E-1
_diffrn_orient_matrix_UB_33      0.338469E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0885
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            82881
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.69
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    1.073
_exptl_absorpt_correction_T_max  0.9384
_exptl_absorpt_correction_T_min  0.7983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.238
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         10945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.238
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0247P)^2^+6.6886P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1119
_reflns_number_gt                9722
_reflns_number_total             10945
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700778b-file006.cif
_cod_data_source_block           mn42at100K
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4303973