<i>catena</i>-Poly[[zinc-bis(μ-2-sulfido-1<i>H</i>-benzimidazol-3-ium-5-carboxylato)-κ^2^<i>O</i>:<i>S</i>;κ^2^<i>S</i>:<i>O</i>] trihydrate]
Li, Ya-Ping; Sun, Da-Jun; Zang, Hu; Han, Li-Ying; Su, Guan-Fang; Acta Crystallographica Section E 67 (2011) m397–; doi:10.1107/S1600536811006532

data_2229691
_publ_section_title
;
 <i>catena</i>-Poly[[zinc-bis(\m-2-sulfido-1<i>H</i>-benzimidazol-3-ium-5-carboxylato)-\k^2^<i>O</i>:<i>S</i>;\k^2^<i>S</i>:<i>O</i>]
 trihydrate]
;
_journal_coeditor_code           HY2396
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m397
_journal_paper_doi               10.1107/S1600536811006532
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn (C8 H5 N2 O2 S)2], 3H2 O'
_chemical_formula_moiety         'C16 H10 N4 O4 S2 Zn, 3(H2 O)'
_chemical_formula_sum            'C16 H16 N4 O7 S2 Zn'
_chemical_formula_weight         505.86
_chemical_name_systematic
;
<i>catena</i>-Poly[[zinc-bis(\m-2-sulfido-1<i>H</i>-\
benzimidazol-3-ium-5-carboxylato)-\
\k^2^<i>O</i>:<i>S</i>;\k^2^<i>S</i>:<i>O</i>] trihydrate]
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 96.584(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.0310(10)
_cell_length_b                   9.732(3)
_cell_length_c                   12.436(7)
_cell_measurement_reflns_used    4749
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      1.33
_cell_volume                     965.6(6)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4749
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    1.538
_exptl_absorpt_correction_T_max  0.8021
_exptl_absorpt_correction_T_min  0.7485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0416
_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^)+(0.0471P)^2^+0.5228P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0985
_reflns_number_gt                1267
_reflns_number_total             1710
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2396.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               2229691
_cod_database_fobs_code          2229691