<i>mer</i>-Bis(1,4-dibenzoylthiosemicarbazidato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>')cobalt(II)
Ke, Yuan-Zhen; Zheng, Leng-Feng; Luo, Jian-Hai; Huang, Xi-He; Huang, Chang-Cang; Acta Crystallographica Section C 63 (2007) m343–m345; doi:10.1107/S0108270107027631

data_2016119
_publ_section_title
<i>mer</i>-Bis(1,4-dibenzoylthiosemicarbazidato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>')cobalt(II)
_journal_coeditor_code           SQ3082
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m343
_journal_page_last               m345
_journal_paper_doi               10.1107/S0108270107027631
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co (C15 H12 N3 O2 S1)2]'
_chemical_formula_moiety         'C30 H24 Co N6 O4 S2'
_chemical_formula_sum            'C30 H24 Co N6 O4 S2'
_chemical_formula_weight         655.62
_chemical_name_systematic
;
mer-Bis(1,4-dibenzoylthiosemicarbazidato-\k^3^O,N,O')cobalt(II)
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.43(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.493(5)
_cell_length_b                   12.355(3)
_cell_length_c                   19.539(4)
_cell_measurement_reflns_used    15074
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.480
_cell_measurement_theta_min      3.001
_cell_volume                     5774(2)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction        RAPID-AUTO
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1993)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       Oscillation
_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  0.0949
_diffrn_reflns_av_sigmaI/netI    0.0971
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25840
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2696
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.306
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1280
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0404P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1194
_reflns_number_gt                3364
_reflns_number_total             6613
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            sq3082.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2016119
_cod_database_fobs_code          2016119