Poly[[(μ-1<i>H</i>-benzimidazole-5,6-dicarboxylato)zinc(II)] monohydrate]
Li, Zhao-yang; Dai, Jing-wei; Yue, Shan-tang; Acta Crystallographica Section E 65 (2009) m775–; doi:10.1107/S1600536809022107

data_2222221
_publ_section_title
;
 Poly[[(\m-1<i>H</i>-benzimidazole-5,6-dicarboxylato)zinc(II)]
 monohydrate]
;
_journal_coeditor_code           BG2261
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m775
_journal_paper_doi               10.1107/S1600536809022107
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn (C9 H4 N2 O4)], H2 O'
_chemical_formula_moiety         'C9 H4 N2 O4 Zn, H2 O'
_chemical_formula_sum            'C9 H6 N2 O5 Zn'
_chemical_formula_weight         287.55
_chemical_name_systematic
;
Poly[[(\m-1<i>H</i>-benzimidazole-5,6-dicarboxylato)zinc(II)] monohydrate]
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.397(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.4735(5)
_cell_length_b                   8.1836(6)
_cell_length_c                   18.4407(12)
_cell_measurement_reflns_used    2639
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.62
_cell_measurement_theta_min      2.28
_cell_volume                     946.25(12)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4613
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    2.608
_exptl_absorpt_correction_T_max  0.625
_exptl_absorpt_correction_T_min  0.444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.018
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.322
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1665
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0257
_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^)+(0.0407P)^2^+0.8076P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0715
_reflns_number_gt                1513
_reflns_number_total             1665
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2261.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2222221
_cod_database_fobs_code          2222221