Two mononuclear octahedral complexes with benzimidazole-2-carboxylate: supramolecular networks constructed by hydrogen bonds
Fan, Jun; Cai, Song-Liang; Zheng, Sheng-Run; Zhang, Wei-Guang; Acta Crystallographica Section C 67 (2011) m346–m350; doi:10.1107/S0108270111041837

data_2018295
_publ_section_title
;
 Two mononuclear octahedral complexes with benzimidazole-2-carboxylate:
 supramolecular networks constructed by hydrogen bonds
;
_journal_coeditor_code           QS3005
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m346
_journal_page_last               m350
_journal_paper_doi               10.1107/S0108270111041837
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ni (C8 H5 N2 O2)2 (C7 H6 N2)2]'
_chemical_formula_moiety         'C30 H22 N8 Ni O4'
_chemical_formula_sum            'C30 H22 N8 Ni O4'
_chemical_formula_weight         617.27
_chemical_name_systematic
;
<i>trans</i>-bis(1<i>H</i>-benzimidazole-\k<i>N</i>^3^)bis(1<i>H</i>-
benzimidazole-2-carboxylato-\k^2^<i>N</i>^3^,<i>O</i>)nickel(II)
;
_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                 112.21(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.321(2)
_cell_length_b                   12.923(3)
_cell_length_c                   11.495(2)
_cell_measurement_reflns_used    3310
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      2.13
_cell_volume                     1419.4(6)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'XP in SHELXTL (Bruker, 2004)'
_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 SMART APEXII CCD 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  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7496
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  0.8319
_exptl_absorpt_correction_T_min  0.7477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            pale-purple
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.475
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2787
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0349
_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^)+(0.0465P)^2^+0.7528P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                2374
_reflns_number_total             2787
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qs3005.cif
_cod_data_source_block           II
_cod_original_cell_volume        1419.5(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018295
_cod_database_fobs_code          2018295