Bis(<i>N</i>-ethylpyridinium) bis(2-thioxo-1,3-dithiole-4,5-dithiolato)zincate(II)
Wang, Yan-Ling; Yu, Wen-Tao; Chen, Hong-Yu; Xu, Dong; Guo, Wen-Feng; Acta Crystallographica Section E 62 (2006) m623–m624; doi:10.1107/S1600536806006210

data_2208466
_publ_section_title
;
 Bis(<i>N</i>-ethylpyridinium)
 bis(2-thioxo-1,3-dithiole-4,5-dithiolato)zincate(II)
;
_journal_coeditor_code           XU6112
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m623
_journal_page_last               m624
_journal_paper_doi               10.1107/S1600536806006210
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C7 H10 N)2 [Zn (C3 S5)2]'
_chemical_formula_moiety         '2C7 H10 N +, C6 S10 Zn 2-'
_chemical_formula_sum            'C20 H20 N2 S10 Zn'
_chemical_formula_weight         674.35
_chemical_name_systematic
;
Bis(N-ethylpyridinium) bis(2-thioxo-1,3-dithiole-4,5-dithiolato)zincate(II)
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.934(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.948(4)
_cell_length_b                   14.733(3)
_cell_length_c                   10.001(2)
_cell_measurement_reflns_used    3979
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.9
_cell_measurement_theta_min      2.1
_cell_volume                     2811.8(10)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXTL (Bruker, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker SMART 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  0.030
_diffrn_reflns_av_sigmaI/netI    0.034
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7034
_diffrn_reflns_theta_full        25.1
_diffrn_reflns_theta_max         25.1
_diffrn_reflns_theta_min         2.1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.631
_exptl_absorpt_correction_T_max  0.476
_exptl_absorpt_correction_T_min  0.280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.79
_exptl_crystal_size_mid          0.68
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.97
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2593
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.044
_refine_ls_R_factor_gt           0.038
_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^)+(0.0651P)^2^+1.3911P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.101
_refine_ls_wR_factor_ref         0.106
_reflns_number_gt                2229
_reflns_number_total             2593
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu6112.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2811.7(10)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2208466
_cod_database_fobs_code          2208466