Bis(1-phenyl-3-{(<i>Z</i>)-[phenyl(pyridin-2-yl)methylidene]amino-κ^2^<i>N</i>,<i>N</i>'}urea-κ<i>O</i>)nickel(II) dinitrate
Aiswarya, N.; Jacob, Jinsa Mary; Prathapachandra Kurup, M. R.; Ng, Seik Weng; Acta Crystallographica Section E 68 (2012) m918–; doi:10.1107/S1600536812026207

data_2235687
_publ_section_title
;
 Bis(1-phenyl-3-{(<i>Z</i>)-[phenyl(pyridin-2-yl)methylidene]amino-\k^2^<i>N</i>,<i>N</i>'}urea-\k<i>O</i>)nickel(II)
 dinitrate
;
_journal_coeditor_code           XU5561
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m918
_journal_paper_doi               10.1107/S1600536812026207
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ni (C19 H16 N4 O)2] (N O3)2'
_chemical_formula_moiety         'C38 H32 N8 Ni O2 2+, 2(N O3 -)'
_chemical_formula_sum            'C38 H32 N10 Ni O8'
_chemical_formula_weight         815.45
_chemical_name_systematic
;
Bis(1-phenyl-3-{(<i>Z</i>)-[phenyl(pyridin-2-yl)methylidene]amino-
\k^2^<i>N</i>,<i>N</i>'}urea-\k<i>O</i>)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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.9590(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.0112(3)
_cell_length_b                   16.0445(3)
_cell_length_c                   16.4939(3)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.3403
_cell_measurement_theta_min      2.2162
_cell_volume                     3687.84(12)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\w 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  0.0700
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            51193
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.48
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_T_max  0.8903
_exptl_absorpt_correction_T_min  0.8189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.114
_refine_diff_density_min         -0.522
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         6527
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0797P)^2^+3.6302P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1369
_refine_ls_wR_factor_ref         0.1689
_reflns_number_gt                4632
_reflns_number_total             6527
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5561.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2235687
_cod_database_fobs_code          2235687