{2'-[1-(5-Bromo-2-oxidophenyl)ethylidene]benzohydrazidato(2–)}tris(pyridine)nickel(II)] pyridine solvate
Ali, Hapipah M.; Khamis, Nur Ashikin; Yamin, Bohari M.; Acta Crystallographica Section E 60 (2004) m1708–m1709; doi:10.1107/S1600536804026522

data_2204483
_publ_section_title
;{2'-[1-(5-Bromo-2-oxidophenyl)ethylidene]benzohydrazidato(2--)}tris(pyridine)nickel(II)]
 pyridine solvate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1708
_journal_page_last               m1709
_journal_paper_doi               10.1107/S1600536804026522
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
'[Ni (C15 H10 Br Cl N2 O2) (C5 H5 N)3], C5 H5 N'
_chemical_formula_moiety         'C30 H25 Br Cl N5 Ni O2, C5 H5 N'
_chemical_formula_sum            'C35 H30 Br Cl N6 Ni O2'
_chemical_formula_weight         740.72
_chemical_name_systematic
;
{2'-[1-(5-Bromo-2-
oxidophenyl)ethylidene]benzohydrazidato(2-)}tris(pyridine)nickel(II)]
pyridine solvate
;
_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                 90.907(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.587(3)
_cell_length_b                   21.037(5)
_cell_length_c                   12.738(3)
_cell_measurement_reflns_used    826
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      1.87
_cell_volume                     3372.5(14)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
'SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean 83.66
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \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  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17985
_diffrn_reflns_theta_full        25.9
_diffrn_reflns_theta_max         25.9
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.880
_exptl_absorpt_correction_T_max  0.713
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6623
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0588
_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^)+(0.0626P)^2^+0.7524P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1369
_reflns_number_gt                4038
_reflns_number_total             6623
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6397.cif
_cod_data_source_block           I
_cod_original_cell_volume        3372.5(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2204483
_cod_database_fobs_code          2204483