Bis(nitrato-κ<i>O</i>)bis[4,4,5,5-tetramethyl-2-(5-methyl-1<i>H</i>-imidazol-4-yl-κ<i>N</i>^3^)-2-imidazoline-1-oxyl 3-oxide-κ<i>O</i>]nickel(II)
Chang, Jiu Li; Gao, Zhi Yong; Acta Crystallographica Section E 67 (2011) m1506–; doi:10.1107/S1600536811040402

data_2232143
_publ_section_title
;
 Bis(nitrato-\k<i>O</i>)bis[4,4,5,5-tetramethyl-2-(5-methyl-1<i>H</i>-imidazol-4-yl-\k<i>N</i>^3^)-2-imidazoline-1-oxyl
 3-oxide-\k<i>O</i>]nickel(II)
;
_journal_coeditor_code           BG2419
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1506
_journal_paper_doi               10.1107/S1600536811040402
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ni (N O3)2 (C11 H17 N4 O2)2]'
_chemical_formula_moiety         'C22 H34 N10 Ni O10'
_chemical_formula_sum            'C22 H34 N10 Ni O10'
_chemical_formula_weight         657.30
_chemical_name_systematic
;
Bis(nitrato-\k<i>O</i>)bis[4,4,5,5-tetramethyl-2-(5-methyl-1<i>H</i>-imidazol-
4-yl-\k<i>N</i>^3^)-2-imidazoline-1-oxyl 3-oxide-\k<i>O</i>]nickel(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 101.4640(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.8313(5)
_cell_length_b                   10.7772(8)
_cell_length_c                   17.3009(12)
_cell_measurement_reflns_used    4292
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.69
_cell_volume                     1431.06(17)
_computing_cell_refinement       'SAINT (Bruker , 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker , 2002)'
_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      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 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  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0153
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12170
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_T_max  0.9390
_exptl_absorpt_correction_T_min  0.7407
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.293
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3280
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0289
_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^)+(0.0470P)^2^+0.4906P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0836
_reflns_number_gt                2891
_reflns_number_total             3280
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2419.cif
_cod_data_source_block           I
_cod_original_cell_volume        1431.07(17)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2232143
_cod_database_fobs_code          2232143