Dichlorobis(3,4,5,6-tetrahydropyrimidinium-2-thiolato-<i>S</i>)cobalt(II)
Ibrahim Abdul Razak; Anwar Usman; Hoong-Kun Fun; Bohari M. Yamin; Goh Wooi Keat; Acta Crystallographica Section E 57 (2001) m527–m528; doi:10.1107/S1600536801016828

data_2200778
_publ_section_title
;
 Dichlorobis(3,4,5,6-tetrahydropyrimidinium-2-thiolato-<i>S</i>)cobalt(II)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m527
_journal_page_last               m528
_journal_paper_doi               10.1107/S1600536801016828
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Co Cl2 (C4 H8 N2 S)2]'
_chemical_formula_moiety         'C8 H16 Cl2 Co N4 S2'
_chemical_formula_sum            'C8 H16 Cl2 Co N4 S2'
_chemical_formula_weight         362.20
_chemical_name_systematic
;
Dichlorobis(3,4,5,6-tetrahydropyrimidinium-2-thiolato-S)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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.8640(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.0245(14)
_cell_length_b                   7.1329(3)
_cell_length_c                   14.6141(6)
_cell_measurement_reflns_used    7650
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.53
_cell_measurement_theta_min      1.43
_cell_volume                     2978.0(2)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
'SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 1990)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full .992
_diffrn_measured_fraction_theta_max .992
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0894
_diffrn_reflns_av_sigmaI/netI    .0909
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9648
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    1.776
_exptl_absorpt_correction_T_max  .7643
_exptl_absorpt_correction_T_min  .4955
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          .46
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .16
_refine_diff_density_max         .818
_refine_diff_density_min         -1.026
_refine_ls_extinction_coef       .0033(4)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   .984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         3397
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .984
_refine_ls_R_factor_all          .0687
_refine_ls_R_factor_gt           .0507
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0748P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1416
_reflns_number_gt                2635
_reflns_number_total             3397
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6058.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2200778
_cod_database_fobs_code          2200778