Bis(<i>N</i>-methylpyridinium) bis(2-thioxo-1,3-dithiole-4,5-dithiolato)zincate(II)
Wang, Yan-Ling; Yu, Wen-Tao; Xu, Dong; Wang, Xin-Qiang; Guo, Wen-Feng; Zhang, Guang-Hui; Acta Crystallographica Section E 61 (2005) m2408–m2410; doi:10.1107/S1600536805034434

data_2207363
_publ_section_title
;
 Bis(<i>N</i>-methylpyridinium)
 bis(2-thioxo-1,3-dithiole-4,5-dithiolato)zincate(II)
;
_journal_coeditor_code           TK6274
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2408
_journal_page_last               m2410
_journal_paper_doi               10.1107/S1600536805034434
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '(C6 H8 N)2 [Zn (C3 S5)2]'
_chemical_formula_moiety         '2C6 H8 N +, C6 S10 Zn 2-'
_chemical_formula_sum            'C18 H16 N2 S10 Zn'
_chemical_formula_weight         646.30
_chemical_name_systematic
;
Bis(N-methylpyridinium) bis(2-thioxo-1,3-dithiole-4,5-dithiolato)zincate(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL-97
_cell_angle_alpha                90
_cell_angle_beta                 106.865(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1687(19)
_cell_length_b                   13.6246(16)
_cell_length_c                   14.024(2)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      12.25
_cell_measurement_theta_min      5.25
_cell_volume                     2590.8(6)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker, 1996)'
_computing_data_reduction        'SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.030
_diffrn_reflns_av_sigmaI/netI    0.054
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            6564
_diffrn_reflns_theta_full        26.5
_diffrn_reflns_theta_max         26.5
_diffrn_reflns_theta_min         2.1
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.766
_exptl_absorpt_correction_T_max  0.587
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XSCANS; Bruker, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.49
_refine_ls_extinction_coef       0.0039(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.00
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         5378
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.102
_refine_ls_R_factor_gt           0.053
_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^)+(0.0624P)^2^+1.3186P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.117
_refine_ls_wR_factor_ref         0.138
_reflns_number_gt                3269
_reflns_number_total             5378
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk6274.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2207363
_cod_database_fobs_code          2207363