Bis{3-[2-(methylsulfonyl)pyrimidin-4-yl]pyridinium} tetrachloridocadmium
Hu, Dahua; Liu, Xia; Acta Crystallographica Section E 67 (2011) m1813–; doi:10.1107/S1600536811045995

data_2232981
_publ_section_title
;
 Bis{3-[2-(methylsulfonyl)pyrimidin-4-yl]pyridinium} tetrachloridocadmium
;
_journal_coeditor_code           VN2019
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1813
_journal_paper_doi               10.1107/S1600536811045995
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C10 H10 N3 O2 S)2 [Cd Cl4]'
_chemical_formula_moiety         '2(C10 H10 N3 O2 S +), Cd Cl4 2-'
_chemical_formula_sum            'C20 H20 Cd Cl4 N6 O4 S2'
_chemical_formula_weight         726.8
_chemical_name_systematic
;
Bis{3-[2-(methylsulfonyl)pyrimidin-4-yl]pyridinium} tetrachloridocadmium
;
_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                 113.354(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.556(3)
_cell_length_b                   10.9541(15)
_cell_length_c                   14.903(2)
_cell_measurement_reflns_used    1574
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.310
_cell_measurement_theta_min      2.248
_cell_volume                     2631.2(7)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2007)'
_computing_data_collection       '<i>SMART</i> (Bruker, 2007)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2007)'
_computing_molecular_graphics
;<i>SHELXTL</i> (Sheldrick, 2008) and <i>Mercury</i>
(Macrae <i>et al.</i>, 2006)
;
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXTL</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0676
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6931
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    1.436
_exptl_absorpt_correction_T_max  0.7727
_exptl_absorpt_correction_T_min  0.5727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.406
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.895
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2576
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.895
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0212P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0697
_reflns_number_gt                1857
_reflns_number_total             2576
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            vn2019.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_iucr_refine_instruction_details' was removed -- it should
have been renamed to '_iucr_refine_instructions_details' as specified
in the replacement file
'data/replacement-values/replacement_tags.lst', but the replacement
data item was already present in the data block and had the same
value as the '_iucr_refine_instruction_details' data item.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2232981
_cod_database_fobs_code          2232981