<i>trans</i>-Dichlorobis[pyrimidine-2(1<i>H</i>)-thione-κ<i>N</i>]cobalt(II)
Shi, Wen-Juan; Li, Dan; Ng, Seik Weng; Acta Crystallographica Section E 60 (2004) m1664–m1665; doi:10.1107/S1600536804025887

data_2204444
_publ_section_title
<i>trans</i>-Dichlorobis[pyrimidine-2(1<i>H</i>)-thione-\k<i>N</i>]cobalt(II)
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1664
_journal_page_last               m1665
_journal_paper_doi               10.1107/S1600536804025887
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Co Cl2 (C4 H4 N2 S)2]'
_chemical_formula_moiety         'C8 H8 Cl2 Co N4 S2'
_chemical_formula_sum            'C8 H8 Cl2 Co N4 S2'
_chemical_formula_weight         354.13
_chemical_name_systematic
;
trans-Dichlorobis[pyrimidine-2(1H)-thione-\kN^1^]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
_cell_angle_beta                 115.0130(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3690(8)
_cell_length_b                   8.3050(6)
_cell_length_c                   13.9204(9)
_cell_measurement_reflns_used    2946
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.7
_cell_measurement_theta_min      3.1
_cell_volume                     1295.85(15)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Bruker APEX area-dectector'
_diffrn_measurement_method       '\f and \w'
_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  0.017
_diffrn_reflns_av_sigmaI/netI    0.016
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5449
_diffrn_reflns_theta_full        27.8
_diffrn_reflns_theta_max         27.84
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.039
_exptl_absorpt_correction_T_max  0.792
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1518
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.028
_refine_ls_R_factor_gt           0.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0464P)^2^+0.3426P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.069
_refine_ls_wR_factor_ref         0.071
_reflns_number_gt                1417
_reflns_number_total             1518
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6542.cif
_cod_data_source_block           I
_cod_original_cell_volume        1295.9(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2204444
_cod_database_fobs_code          2204444