Tris(2,2'-bi-1<i>H</i>-imidazole-κ^2^<i>N</i>^3^,<i>N</i>^3'^)nickel(II) dinitrate <i>N</i>,<i>N</i>-dimethylformamide monosolvate
Qiu, Qi-Ming; Yang, Wei; Li, Zhong-Feng; Jin, Qiong-Hua; Zhang, Cun-Lin; Acta Crystallographica Section E 67 (2011) m1589–m1590; doi:10.1107/S1600536811043030

data_2232530
_publ_section_title
;
 Tris(2,2'-bi-1<i>H</i>-imidazole-\k^2^<i>N</i>^3^,<i>N</i>^3'^)nickel(II)
 dinitrate <i>N</i>,<i>N</i>-dimethylformamide monosolvate
;
_journal_coeditor_code           ZK2032
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1589
_journal_page_last               m1590
_journal_paper_doi               10.1107/S1600536811043030
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ni (C6 H6 N4)3] (N O3)2, C3 H7 N O'
_chemical_formula_moiety         'C18 H18 N12 Ni 2+, 2(N O3 -), C3 H7 N O'
_chemical_formula_sum            'C21 H25 N15 Ni O7'
_chemical_formula_weight         658.27
_chemical_name_systematic
;
Tris(2,2'-bi-1<i>H</i>-imidazole-\k^2^<i>N</i>^3^,<i>N</i>^3'^)nickel(II)
dinitrate <i>N</i>,<i>N</i>-dimethylformamide monosolvate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 90.5280(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2150(11)
_cell_length_b                   20.864(2)
_cell_length_c                   12.1080(12)
_cell_measurement_reflns_used    1160
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      17.311
_cell_measurement_theta_min      2.54
_cell_volume                     3085.6(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (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      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1314
_diffrn_reflns_av_sigmaI/netI    0.2056
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7496
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_T_max  0.9214
_exptl_absorpt_correction_T_min  0.7884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.614
_refine_ls_abs_structure_details 'Flack (1983), <b>1549 Friedel pairs</b>'
_refine_ls_abs_structure_Flack   0.00(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         4289
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1911
_refine_ls_R_factor_gt           0.1093
_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^)+(0.1170P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2433
_refine_ls_wR_factor_ref         0.2764
_reflns_number_gt                1969
_reflns_number_total             4289
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zk2032.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2232530
_cod_database_fobs_code          2232530