{<i>N</i>'-[(<i>E</i>)-(5-Bromo-2-oxidophenyl)(phenyl)methylene]-4-chlorobenzohydrazidato}pyridinenickel(II)
Zheng, Chang-Zheng; Ji, Chang-You; Chang, Xiu-Li; Kuang, Xin-Mou; Acta Crystallographica Section E 65 (2009) m1060–; doi:10.1107/S1600536809030943

data_2222972
_publ_section_title
{<i>N</i>'-[(<i>E</i>)-(5-Bromo-2-oxidophenyl)(phenyl)methylene]-4-chlorobenzohydrazidato}pyridinenickel(II)
_journal_coeditor_code           BH2240
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1060
_journal_paper_doi               10.1107/S1600536809030943
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ni (C20 H12 Br Cl N2 O2) (C5 H5 N)]'
_chemical_formula_moiety         'C25 H17 Br Cl N3 Ni O2'
_chemical_formula_sum            'C25 H17 Br Cl N3 Ni O2'
_chemical_formula_weight         565.49
_chemical_name_systematic
;
{<i>N</i>'-[(<i>E</i>)-(5-Bromo-2-oxidophenyl)(phenyl)methylene]-4-
chlorobenzohydrazidato}pyridinenickel(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 102.705(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.854(3)
_cell_length_b                   21.981(8)
_cell_length_c                   10.857(4)
_cell_measurement_reflns_used    3944
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.31
_cell_volume                     2294.1(14)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_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
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11902
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    2.732
_exptl_absorpt_correction_T_max  0.7204
_exptl_absorpt_correction_T_min  0.5857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.402
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4065
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0311P)^2^+0.9549P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0726
_reflns_number_gt                3109
_reflns_number_total             4065
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2240.cif
_cod_data_source_block           I
_cod_original_cell_volume        2294.0(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2222972
_cod_database_fobs_code          2222972