Bis{1-[(1<i>H</i>-benzimidazol-1-yl)methyl]-1<i>H</i>-imidazole-κ<i>N</i>^3^}bis(3,5-dicarboxybenzoato-κ^2^<i>O</i>^1^,<i>O</i>^1'^)nickel(II) octahydrate
Jia, Yong-Yan; Fan, Jing-Jing; Yin, Xiang-Ge; Zhao, Wen-Long; Acta Crystallographica Section E 69 (2013) m184–; doi:10.1107/S1600536813003322

data_2237707
_publ_section_title
;
 Bis{1-[(1<i>H</i>-benzimidazol-1-yl)methyl]-1<i>H</i>-imidazole-\k<i>N</i>^3^}bis(3,5-dicarboxybenzoato-\k^2^<i>O</i>^1^,<i>O</i>^1'^)nickel(II)
 octahydrate
;
_journal_coeditor_code           SU2557
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m184
_journal_paper_doi               10.1107/S1600536813003322
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ni (C9 H5 O6)2 (C11 H10 N4)2], 8H2 O'
_chemical_formula_moiety         'C40 H30 N8 Ni O12, 8(H2 O)'
_chemical_formula_sum            'C40 H46 N8 Ni O20'
_chemical_formula_weight         1017.56
_chemical_name_systematic
'Bis{1-[(1<i>H</i>-benzimidazol-1-yl)methyl]-1<i>H</i>-imidazole-\k<i>N</i>^3^}bis(3,5-dicarboxybenzoato-\k^2^<i>O</i>^1^,<i>O</i>^1'^)nickel(II) octahydrate'
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_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                 104.03(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.623(4)
_cell_length_b                   14.626(3)
_cell_length_c                   15.471(3)
_cell_measurement_reflns_used    5823
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9086
_cell_measurement_theta_min      1.7246
_cell_volume                     4527.3(17)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16185
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_T_max  0.9404
_exptl_absorpt_correction_T_min  0.9080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2004)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.467
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         4215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0638
_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^)+(0.0894P)^2^+4.1460P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1641
_refine_ls_wR_factor_ref         0.1717
_reflns_number_gt                3719
_reflns_number_total             4215
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2557.cif
_cod_data_source_block           I
_cod_original_cell_volume        4527.2(16)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2237707
_cod_database_fobs_code          2237707