Dichlorobis(pyridinium-2-thiolato)cadmium(II)
Yi-Hang Wen; Yun-Long Feng; Acta Crystallographica Section E 61 (2005) m767–m768; doi:10.1107/S1600536805009426

data_2205548
_publ_section_title
;
 Dichlorobis(pyridinium-2-thiolato)cadmium(II)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m767
_journal_page_last               m768
_journal_paper_doi               10.1107/S1600536805009426
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cd (C5 H5 N S)2 Cl2]'
_chemical_formula_moiety         'C10 H10 Cd Cl2 N2 S2'
_chemical_formula_sum            'C10 H10 Cd Cl2 N2 S2'
_chemical_formula_weight         405.62
_chemical_name_systematic
;
Dichlorobis(pyridinium-2-thiolato)cadmium(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                 108.46(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.364(4)
_cell_length_b                   11.445(4)
_cell_length_c                   13.597(6)
_cell_measurement_reflns_used    2053
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.90
_cell_volume                     1382.2(10)
_computing_cell_refinement       'SMART and SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'XPREP in SHELXTL (Siemens, 1994)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \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  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5486
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.90
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.246
_exptl_absorpt_correction_T_max  0.836
_exptl_absorpt_correction_T_min  0.515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.949
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.653
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         1709
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_gt           0.0189
_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^)+(0.0221P)^2^+1.6413P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0457
_refine_ls_wR_factor_ref         0.0464
_reflns_number_gt                1659
_reflns_number_total             1709
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6384.cif
_cod_data_source_block           I
_cod_original_cell_volume        1382.1(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2205548
_cod_database_fobs_code          2205548