{<i>N</i>'-[(<i>E</i>)-1-(5-Bromo-2-oxidophenyl)ethylidene-κ<i>O</i>]-4-methylbenzohydrazidato-κ^2^<i>N</i>',<i>O</i>}(pyridine-κ<i>N</i>)nickel(II)
Zheng, Chang-Zheng; Wang, Liang; Liu, Juan; Wang, Yu-Jie; Acta Crystallographica Section E 67 (2011) m1132–; doi:10.1107/S1600536811029114

data_2231329
_publ_section_title
;
 {<i>N</i>'-[(<i>E</i>)-1-(5-Bromo-2-oxidophenyl)ethylidene-\k<i>O</i>]-4-methylbenzohydrazidato-\k^2^<i>N</i>',<i>O</i>}(pyridine-\k<i>N</i>)nickel(II)
;
_journal_coeditor_code           TK2766
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1132
_journal_paper_doi               10.1107/S1600536811029114
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ni (C16 H13 Br N2 O2) (C5 H5 N)]'
_chemical_formula_moiety         'C21 H18 Br N3 Ni O2'
_chemical_formula_sum            'C21 H18 Br N3 Ni O2'
_chemical_formula_weight         483.00
_chemical_name_systematic
;
{<i>N</i>'-[(<i>E</i>)-1-(5-Bromo-2-oxidophenyl)ethylidene-\k<i>O</i>]-4-
methylbenzohydrazidato-\k^2^<i>N</i>',<i>O</i>}(pyridine-\k<i>N</i>)nickel(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 122.063(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.376(18)
_cell_length_b                   6.145(4)
_cell_length_c                   22.752(13)
_cell_measurement_reflns_used    2511
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.33
_cell_measurement_theta_min      3.16
_cell_volume                     3836(4)
_computing_cell_refinement       '<i>SAINT</i> (Bruker 1996)'
_computing_data_collection       '<i>SMART</i> (Bruker 1996)'
_computing_data_reduction        '<i>SAINT</i> (Bruker 1996)'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            9451
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    3.117
_exptl_absorpt_correction_T_max  0.7061
_exptl_absorpt_correction_T_min  0.5606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.376
_refine_ls_extinction_coef       0.0113(15)
_refine_ls_extinction_method     '<i>SHELXL97</i> (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0382
_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^)+(0.0398P)^2^+0.0670P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0934
_reflns_number_gt                2415
_reflns_number_total             3403
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2766.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2231329
_cod_database_fobs_code          2231329