Bis[1,1-bis(propan-2-iminooxy)-1<i>H</i>-isoindol-3-amine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'']nickel(II) dinitrate
Kopylovich, Maximilian N.; Luzyanin, Konstantin V.; Haukka, Matti; Pombeiro, Armando J. L.; Kukushkin, Vadim Yu.; Acta Crystallographica Section E 62 (2006) m2846–m2848; doi:10.1107/S1600536806040219

data_2210910
_publ_section_title
;Bis[1,1-bis(propan-2-iminooxy)-1<i>H</i>-isoindol-3-amine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'']nickel(II)
 dinitrate
;
_journal_coeditor_code           BV2035
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2846
_journal_page_last               m2848
_journal_paper_doi               10.1107/S1600536806040219
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ni (C14 H18 N4 O2)2] (N O3)2'
_chemical_formula_moiety         'C28 H36 N8 Ni O4 2+ , 2N O3 -'
_chemical_formula_sum            'C28 H36 N10 Ni O10'
_chemical_formula_weight         731.38
_chemical_name_systematic
;
Bis[3,3-di-{N-(propan-2-imine)oxy}-3H-isoindol-1-amine-\k^2^N,N']nickel(II)
dinitrate
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.101(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.8430(16)
_cell_length_b                   9.4644(8)
_cell_length_c                   17.101(2)
_cell_measurement_reflns_used    10960
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.03
_cell_volume                     1745.0(4)
_computing_cell_refinement       'EvalCCD (Duisenberg <i>et al.</i>,  2003)'
_computing_data_collection       'COLLECT (Bruker Nonius, 2004)'
_computing_data_reduction        EvalCCD
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXTL (Sheldrick 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>,  2003)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10960
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  0.9290
_exptl_absorpt_correction_T_min  0.7341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.253
_refine_diff_density_min         -0.498
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         2968
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0503
_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^)+(0.0599P)^2^+3.615P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1425
_reflns_number_gt                2498
_reflns_number_total             2968
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2035.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2210910
_cod_database_fobs_code          2210910