Tris(5,6-dimethyl-1<i>H</i>-benzimidazole-κ<i>N</i>^3^)(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)nickel(II)
Li, Yue-Hua; Li, Feng-Feng; Liu, Xin-Hua; Zhao, Ling-Yan; Acta Crystallographica Section E 68 (2012) m739–; doi:10.1107/S1600536812019502

data_2235085
_publ_section_title
;
 Tris(5,6-dimethyl-1<i>H</i>-benzimidazole-\k<i>N</i>^3^)(pyridine-2,6-dicarboxylato-\k^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)nickel(II)
;
_journal_coeditor_code           IM2371
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m739
_journal_paper_doi               10.1107/S1600536812019502
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ni (C7 H3 N O4) (C9 H10 N2)3]'
_chemical_formula_moiety         'C34 H33 N7 Ni O4'
_chemical_formula_sum            'C34 H33 N7 Ni O4'
_chemical_formula_weight         662.38
_chemical_name_systematic
;
Tris(5,6-dimethyl-1<i>H</i>-benzimidazole-\k<i>N</i>^3^)(pyridine-2,6-
dicarboxylato-\k^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)nickel(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.0040(9)
_cell_angle_beta                 81.4840(10)
_cell_angle_gamma                74.0780(10)
_cell_formula_units_Z            2
_cell_length_a                   7.5884(7)
_cell_length_b                   9.4499(9)
_cell_length_c                   23.839(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1625.3(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            12396
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_T_max  0.9351
_exptl_absorpt_correction_T_min  0.8716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.341
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         5721
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0318
_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^)+(0.0503P)^2^+0.7157P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0868
_reflns_number_gt                5078
_reflns_number_total             5721
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            im2371.cif
_cod_data_source_block           I
_cod_database_code               2235085
_cod_database_fobs_code          2235085