Bis{1-[(1<i>H</i>-benzimidazol-2-yl)methyl]-1<i>H</i>-imidazole-κ<i>N</i>^3^}bis(3,5-dicarboxybenzoato-κ<i>O</i>^1^)zinc octahydrate
Zhao, Lei; Liu, Bingtao; Li, Ting; Meng, Xiangru; Acta Crystallographica Section E 68 (2012) m162–; doi:10.1107/S160053681200147X

data_2233433
_publ_section_title
;
 Bis{1-[(1<i>H</i>-benzimidazol-2-yl)methyl]-1<i>H</i>-imidazole-\k<i>N</i>^3^}bis(3,5-dicarboxybenzoato-\k<i>O</i>^1^)zinc
 octahydrate
;
_journal_coeditor_code           FF2052
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m162
_journal_paper_doi               10.1107/S160053681200147X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Zn (C9 H5 O6)2 (C11 H10 N4)2], 8H2 O'
_chemical_formula_moiety         'C40 H30 N8 O12 Zn, 8(H2 O)'
_chemical_formula_sum            'C40 H46 N8 O20 Zn'
_chemical_formula_weight         1024.22
_chemical_name_systematic
;
Bis{1-[(1<i>H</i>-benzimidazol-2-yl)methyl]-1<i>H</i>-imidazole-
\k<i>N</i>^3^}bis(3,5-dicarboxybenzoato-\k<i>O</i>^1^)zinc octahydrate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.51(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.870(4)
_cell_length_b                   15.008(3)
_cell_length_c                   15.472(3)
_cell_measurement_reflns_used    6831
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8884
_cell_measurement_theta_min      1.7066
_cell_volume                     4567.8(18)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2004)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2004)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn'
_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  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15325
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  0.9174
_exptl_absorpt_correction_T_min  0.8956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2004)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.084
_refine_diff_density_min         -0.454
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         4127
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0543
_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^)+(0.0953P)^2^+7.0031P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1544
_refine_ls_wR_factor_ref         0.1578
_reflns_number_gt                3898
_reflns_number_total             4127
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ff2052.cif
_cod_data_source_block           I
_cod_original_cell_volume        4567.9(16)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2233433
_cod_database_fobs_code          2233433