Bis{<i>N</i>'-[1-(2-pyridyl)ethylidene-κ<i>N</i>]benzohydrazidato-κ^2^<i>N</i>',<i>O</i>}nickel(II)
Datta, Amitabha; Chuang, Nien-Tsu; Sie, Ming-Han; Huang, Jui-Hsien; Lee, Hon Man; Acta Crystallographica Section E 66 (2010) m359–; doi:10.1107/S1600536810007336

data_2225601
_publ_section_title
;
 Bis{<i>N</i>'-[1-(2-pyridyl)ethylidene-\k<i>N</i>]benzohydrazidato-\k^2^<i>N</i>',<i>O</i>}nickel(II)
;
_journal_coeditor_code           JH2131
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m359
_journal_paper_doi               10.1107/S1600536810007336
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ni (C14 H12 N3 O)2]'
_chemical_formula_moiety         'C28 H24 N6 Ni O2'
_chemical_formula_sum            'C28 H24 N6 Ni O2'
_chemical_formula_weight         535.24
_chemical_name_systematic
;
Bis{<i>N</i>'-[1-(2-pyridyl)ethylidene-\k<i>N</i>]benzohydrazidato-
\k^2^<i>N</i>',<i>O</i>}nickel(II)
;
_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                 91.523(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.248(6)
_cell_length_b                   19.692(11)
_cell_length_c                   12.281(7)
_cell_measurement_reflns_used    3920
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      2.2
_cell_volume                     2477(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'DIAMOND (Brandenburg, 1999)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_av_sigmaI/netI    0.0674
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5679
_diffrn_reflns_theta_full        26.28
_diffrn_reflns_theta_max         26.28
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_T_max  0.8209
_exptl_absorpt_correction_T_min  0.7508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.053
_refine_diff_density_min         -0.885
_refine_ls_abs_structure_details 'Flack (1983), 1156 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         3600
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0669
_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^)+(0.1528P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1791
_refine_ls_wR_factor_ref         0.1820
_reflns_number_gt                3352
_reflns_number_total             3600
_reflns_threshold_expression     I>2\s
_cod_data_source_file            jh2131.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2225601
_cod_database_fobs_code          2225601