<i>catena</i>-Poly[[bis[bis(1<i>H</i>-benzimidazole-κ<i>N</i>^3^)zinc(II)]-μ~4~-benzene-1,2,4,5-tetracarboxylato] monohydrate]
Zhe An; Rong-Shun Wang; Acta Crystallographica Section E 62 (2006) m2493–m2495; doi:10.1107/S160053680603515X

data_2210621
_publ_section_title
;<i>catena</i>-Poly[[bis[bis(1<i>H</i>-benzimidazole-\k<i>N</i>^3^)zinc(II)]-\m~4~-benzene-1,2,4,5-tetracarboxylato]
 monohydrate]
;
_journal_coeditor_code           HB2127
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2493
_journal_page_last               m2495
_journal_paper_doi               10.1107/S160053680603515X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zn2 (C10 H2 O8) (C7 H6 N2)4], H2 O'
_chemical_formula_moiety         'C38 H26 N8 O8 Zn2, H2 O'
_chemical_formula_sum            'C38 H28 N8 O9 Zn2'
_chemical_formula_weight         871.42
_chemical_name_systematic
;
catena-poly[[bis[bis(1H-benzimidazole-\kN^3^)zinc(II)]-\m~4~-
benzene-1,2,4,5-tetracarboxylato] monohydrate]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0
_cell_angle_beta                 90.288(15)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   21.848(8)
_cell_length_b                   11.057(5)
_cell_length_c                   14.806(6)
_cell_measurement_reflns_used    10890
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      1.86
_cell_volume                     3577(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT-Plus
_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      295(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10890
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    1.412
_exptl_absorpt_correction_T_max  0.732
_exptl_absorpt_correction_T_min  0.639
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.519
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4355
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0396P)^2^+2.1651P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0711
_reflns_number_gt                3911
_reflns_number_total             4355
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2127.cif
_cod_data_source_block           I
_cod_original_cell_volume        3577(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2210621
_cod_database_fobs_code          2210621