(4,6-Dimethyl-2-sulfanylidenepyrimidin-1-ium) trichlorido(thiourea-κ<i>S</i>)zinc(II)
Fu, Wei-Wei; Chen, Man-Sheng; Liu, Yang; Zhang, Fu-Xing; Acta Crystallographica Section C 69 (2013) 384–387; doi:10.1107/S0108270113006380

data_2018915
_publ_section_title
;
 (4,6-Dimethyl-2-sulfanylidenepyrimidin-1-ium)
 trichlorido(thiourea-\k<i>S</i>)zinc(II)
;
_journal_coeditor_code           KY3022
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              384
_journal_page_last               387
_journal_paper_doi               10.1107/S0108270113006380
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '(C6 H9 N2 S) [Zn Cl3 (C H4 N2 S)]'
_chemical_formula_moiety         'C6 H9 N2 S +, C H4 Cl3 N2 S Zn -'
_chemical_formula_sum            'C7 H13 Cl3 N4 S2 Zn'
_chemical_formula_weight         389.05
_chemical_name_systematic
;
(4,6-Dimethyl-2-sulfanylidenepyrimidin-1-ium)
trichlorido(thiourea-\k<i>S</i>)zinc(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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.9190(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.3648(4)
_cell_length_b                   7.3374(2)
_cell_length_c                   26.7111(6)
_cell_measurement_reflns_used    9718
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      36.28
_cell_measurement_theta_min      3.06
_cell_volume                     3004.31(13)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0095
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            40204
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    2.430
_exptl_absorpt_correction_T_max  0.7272
_exptl_absorpt_correction_T_min  0.6828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         3285
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0161
_refine_ls_R_factor_gt           0.0153
_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^)+(0.0175P)^2^+3.2453P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0396
_refine_ls_wR_factor_ref         0.0401
_reflns_number_gt                3166
_reflns_number_total             3285
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ky3022.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2018915
_cod_database_fobs_code          2018915