Poly[bis(μ~2~-5-thioxo-1<i>H</i>-1,2,4-thiadiazole-3-thiolato-κ^2^<i>S</i>^3^:<i>S</i>^5^)zinc(II)]
Zhang, Xiu-Ling; An, Ning; Qiu, Yu-E.; Zhang, Cun-Lan; Wang, Yi-Chun; Acta Crystallographica Section E 63 (2007) m2432–m2433; doi:10.1107/S1600536807041797

data_2215062
_publ_section_title
Poly[bis(\m~2~-5-thioxo-1<i>H</i>-1,2,4-thiadiazole-3-thiolato-\k^2^<i>S</i>^3^:<i>S</i>^5^)zinc(II)]
_journal_coeditor_code           CI2441
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2432
_journal_page_last               m2433
_journal_paper_doi               10.1107/S1600536807041797
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn (C2 H N2 S3)2]'
_chemical_formula_moiety         'C4 H2 N4 S6 Zn'
_chemical_formula_sum            'C4 H2 N4 S6 Zn'
_chemical_formula_weight         363.83
_chemical_name_systematic
Poly[bis(\m~2~-5-thioxo-1H-1,2,4-thiadiazole-3-thiolato-\k^2^S^3^:S^5^)zinc(II)]
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.983(3)
_cell_length_b                   11.448(2)
_cell_length_c                   7.6035(15)
_cell_measurement_reflns_used    9116
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.11
_cell_volume                     1130.1(4)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1000 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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            10211
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.14
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.248
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.315
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1298
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0189
_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^)+(0.0201P)^2^+0.66P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0459
_refine_ls_wR_factor_ref         0.0468
_reflns_number_gt                1213
_reflns_number_total             1298
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2441.cif
_cod_data_source_block           I
_cod_database_code               2215062
_cod_database_fobs_code          2215062