Bis[bis(2-ethyl-5-methyl-1<i>H</i>-imidazol-4-yl-κ<i>N</i>^3^)methane](nitrato-κ^2^<i>O</i>,<i>O</i>')nickel(II) nitrate
Gao, Ge; Mao, Shu-Lin; Qian, Xiao-Min; Luo, Yang-Hui; Li, Jin-Feng; Acta Crystallographica Section E 67 (2011) m212–; doi:10.1107/S1600536811001000

data_2229094
_publ_section_title
;
 Bis[bis(2-ethyl-5-methyl-1<i>H</i>-imidazol-4-yl-\k<i>N</i>^3^)methane](nitrato-\k^2^<i>O</i>,<i>O</i>')nickel(II)
 nitrate
;
_journal_coeditor_code           HY2393
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m212
_journal_paper_doi               10.1107/S1600536811001000
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ni (N O3) (C13 H20 N4)2] N O3'
_chemical_formula_moiety         'C26 H40 N9 Ni O3 +, N O3 -'
_chemical_formula_sum            'C26 H40 N10 Ni O6'
_chemical_formula_weight         647.39
_chemical_name_systematic
;
Bis[bis(2-ethyl-5-methyl-1<i>H</i>-imidazol-4-yl-
\k<i>N</i>^3^)methane](nitrato-\k^2^<i>O</i>,<i>O</i>')nickel(II) nitrate
;
_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                90.00
_cell_angle_beta                 104.4700(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   37.163(3)
_cell_length_b                   9.4190(10)
_cell_length_c                   19.0191(18)
_cell_measurement_reflns_used    1945
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18.00
_cell_measurement_theta_min      2.22
_cell_volume                     6446.2(11)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_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_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku SCXmini CCD'
_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  0.0765
_diffrn_reflns_av_sigmaI/netI    0.1079
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15927
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.656
_exptl_absorpt_correction_T_max  0.8275
_exptl_absorpt_correction_T_min  0.7794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         5688
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1318
_refine_ls_R_factor_gt           0.0526
_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^)+(0.0152P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                2536
_reflns_number_total             5688
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2393.cif
_cod_data_source_block           I
_cod_original_cell_volume        6446.3(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2229094
_cod_database_fobs_code          2229094