{<i>N</i>'-[(<i>E</i>)-(5-Bromo-2-oxidophenyl)(phenyl)methylene]benzohydrazidato}pyridinenickel(II)
Zheng, Chang-Zheng; Ji, Chang-You; Chang, Xiu-Li; Zhang, Chao-Hua; Acta Crystallographica Section E 65 (2009) m965–; doi:10.1107/S1600536809028207

data_2222852
_publ_section_title
{<i>N</i>'-[(<i>E</i>)-(5-Bromo-2-oxidophenyl)(phenyl)methylene]benzohydrazidato}pyridinenickel(II)
_journal_coeditor_code           RK2149
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m965
_journal_paper_doi               10.1107/S1600536809028207
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ni (C20 H13 Br N2 O2) (C5 H5 N)]'
_chemical_formula_moiety         'C25 H18 Br N3 Ni O2'
_chemical_formula_sum            'C25 H18 Br N3 Ni O2'
_chemical_formula_weight         531.01
_chemical_melting_point          330
_chemical_name_systematic
;
{<i>N</i>'-[(<i>E</i>)-(5-Bromo-2-
oxidophenyl)(phenyl)methylene]benzohydrazidato}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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.597(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.638(5)
_cell_length_b                   10.628(2)
_cell_length_c                   19.302(4)
_cell_measurement_reflns_used    3249
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      20.47
_cell_measurement_theta_min      2.68
_cell_volume                     4401.5(16)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2005)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2005)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2005)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0644
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22758
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         0.95
_exptl_absorpt_coefficient_mu    2.725
_exptl_absorpt_correction_T_max  0.8115
_exptl_absorpt_correction_T_min  0.6696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.984
_refine_diff_density_min         -0.641
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         7792
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0446
_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^)+(0.0499P)^2^+2.599P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1195
_reflns_number_gt                4790
_reflns_number_total             7792
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2149.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2222852
_cod_database_fobs_code          2222852