Bis(1<i>H</i>-imidazole-κ<i>N</i>^3^)bis(2-oxidopyridinium-3-carboxylato-κ^2^<i>O</i>^2^,<i>O</i>^3^)nickel(II)
Zhang, Bing-Yu; Nie, Jing-Jing; Xu, Duan-Jun; Acta Crystallographica Section E 65 (2009) m977–; doi:10.1107/S1600536809028347

data_2222900
_publ_section_title
Bis(1<i>H</i>-imidazole-\k<i>N</i>^3^)bis(2-oxidopyridinium-3-carboxylato-\k^2^<i>O</i>^2^,<i>O</i>^3^)nickel(II)
_journal_coeditor_code           TK2499
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m977
_journal_paper_doi               10.1107/S1600536809028347
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ni (C6 H4 N O3)2 (C3 H4 N2)2]'
_chemical_formula_moiety         'C18 H16 N6 Ni O6'
_chemical_formula_sum            'C18 H16 N6 Ni O6'
_chemical_formula_weight         471.08
_chemical_name_systematic
;
Bis(1<i>H</i>-imidazole-\k<i>N</i>^3^)bis(2-oxidopyridinium-3-carboxylato-
\k^2^<i>O</i>^2^,<i>O</i>^3^)nickel(II)
;
_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
_cell_angle_beta                 111.203(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.5603(12)
_cell_length_b                   9.9687(7)
_cell_length_c                   12.7981(9)
_cell_measurement_reflns_used    3268
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.5
_cell_volume                     1969.7(2)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_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  0.026
_diffrn_reflns_av_sigmaI/netI    0.018
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10787
_diffrn_reflns_theta_full        26.0
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         2.4
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.036
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         1934
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.09
_refine_ls_R_factor_all          0.030
_refine_ls_R_factor_gt           0.025
_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^)+(0.0299P)^2^+1.5451P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.065
_refine_ls_wR_factor_ref         0.067
_reflns_number_gt                1690
_reflns_number_total             1934
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2499.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2222900
_cod_database_fobs_code          2222900