{4-Chloro-2'-[1-(5-chloro-2-oxidophenyl)ethylidene-κ^3^<i>O,N</i>^2'^,<i>O</i>']benzhydrazido}tris(pyridine-κ<i>N</i>)nickel(II) pyridine solvate
Ali, Hapipah; Khamis, Nur Ashikin; Basirun, W. Jefri; Yamin, Bohari M.; Acta Crystallographica Section E 60 (2004) m1351–m1352; doi:10.1107/S1600536804020756

data_2204253
_publ_section_title
;{4-Chloro-2'-[1-(5-chloro-2-oxidophenyl)ethylidene-\k^3^<i>O,N</i>^2'^,<i>O</i>']benzhydrazido}tris(pyridine-\k<i>N</i>)nickel(II)
 pyridine solvate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1351
_journal_page_last               m1352
_journal_paper_doi               10.1107/S1600536804020756
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Ni (C15 H10 Cl2 N2 O2) (C5 H5 N)3], C5 H5 N'
_chemical_formula_moiety         'C30 H25 Cl2 N5 Ni O2, C5 H5 N'
_chemical_formula_sum            'C35 H30 Cl2 N6 Ni O2'
_chemical_formula_weight         696.26
_chemical_name_systematic
;
{4-Chloro-2'-[1-(5-chloro-2-oxidophenyl)ethylidene-
\k^3^O,N^2'^,O']benzhydrazido}tris(pyridine-\kN)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                 90.418(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6009(17)
_cell_length_b                   20.845(3)
_cell_length_c                   12.6417(17)
_cell_measurement_reflns_used    3704
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      1.8
_cell_volume                     3320.5(8)
_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
_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  0.030
_diffrn_reflns_av_sigmaI/netI    0.043
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19309
_diffrn_reflns_theta_full        27.0
_diffrn_reflns_theta_max         27.0
_diffrn_reflns_theta_min         1.8
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.79
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7232
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.09
_refine_ls_R_factor_all          0.095
_refine_ls_R_factor_gt           0.061
_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^)+(0.0618P)^2^+0.4914P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.127
_refine_ls_wR_factor_ref         0.141
_reflns_number_gt                4961
_reflns_number_total             7232
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya6210.cif
_cod_data_source_block           I
_cod_original_cell_volume        3320.4(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2204253
_cod_database_fobs_code          2204253