Two Heteroleptic Cobalt(III) Cyclopentadienyl/Dithiolene Complexes
Fourmigué, Marc; Perrocheau, Vincent; Acta Crystallographica Section C 53 (1997) 1213–1215; doi:10.1107/S0108270197005544

data_2006448
_publ_section_title
;
 Two Heteroleptic Cobalt(III) Cyclopentadienyl/Dithiolene Complexes
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1213
_journal_page_last               1215
_journal_paper_doi               10.1107/S0108270197005544
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         '[Co (C10 H15 )(C3 S5 )]'
_chemical_formula_sum            'C13 H15 Co S5'
_chemical_formula_weight         390.525
_chemical_name_common            Cp^*^Co(dmit)
_chemical_name_systematic
;
(4,5-disulfanyl-1,3-dithiole-2-thionato)(\h-pentamethylcyclopentadienyl)
cobalt(III)
;
_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'
_cell_angle_alpha                90.00000
_cell_angle_beta                 110.91(2)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   12.140(2)
_cell_length_b                   11.488(2)
_cell_length_c                   12.698(3)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    293
_cell_measurement_theta_max      24
_cell_measurement_theta_min      2
_cell_volume                     1654.3(6)
_computing_cell_refinement       'SELECT (Stoe & Cie, 1995)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 1995)'
_computing_data_reduction        'INTEGRATE (Stoe & Cie, 1995)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  Xtal3.2
_computing_structure_refinement  Xtal3.2
_computing_structure_solution    'Xtal3.2 (Hall, Flack & Stewart, 1992)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'Rotation, \D\f = 3\%'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  .076
_diffrn_reflns_av_sigmaI/netI    .093
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10261
_diffrn_reflns_reduction_process 'INTEGRATE (Stoe & Cie, 1995)'
_diffrn_reflns_theta_full        24.27
_diffrn_reflns_theta_max         24.27
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.65
_exptl_absorpt_correction_T_max  0.9398
_exptl_absorpt_correction_T_min  0.5907
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'FACEIT (Stoe & Cie, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             799.91
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.03
_refine_diff_density_max         .809
_refine_diff_density_min         -1.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.11
_refine_ls_goodness_of_fit_obs   1.193
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1725
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .09
_refine_ls_R_factor_obs          .05
_refine_ls_shift/esd_max         .004
_refine_ls_shift/esd_mean        .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .064
_refine_ls_wR_factor_obs         .055
_reflns_number_observed          1725
_reflns_number_total             2641
_reflns_observed_criterion       refl_observed_if_F____>_3.00_sigma(F___)
_cod_data_source_file            ab1475.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006448