[1-(2-Oxidobenzylidene)-4-phenylthiosemicarbazonato-κ^3^<i>S</i>,<i>N</i>^1^,<i>O</i>](pyridine-κ<i>N</i>)nickel(II)
Zi-Ying Cao; Deng, Zhao-Peng; Gao, Shan; Acta Crystallographica Section E 63 (2007) m1961–m1962; doi:10.1107/S1600536807029698

data_2214354
_publ_section_title
'[1-(2-Oxidobenzylidene)-4-phenylthiosemicarbazonato-\k^3^<i>S</i>,<i>N</i>^1^,<i>O</i>](pyridine-\k<i>N</i>)nickel(II)'
_journal_coeditor_code           NG2284
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1961
_journal_page_last               m1962
_journal_paper_doi               10.1107/S1600536807029698
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (C14 H11 N3 O S) (C5 H5 N)]'
_chemical_formula_moiety         'C19 H16 N4 Ni O S'
_chemical_formula_sum            'C19 H16 N4 Ni O S'
_chemical_formula_weight         407.13
_chemical_name_systematic
;
[1-(2-Oxidobenzylidene)-4-phenylthiosemicarbazonato-
\k^3^S,N^1^,O](pyridine-\kN)nickel(II)
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 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                 95.64(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.7294(11)
_cell_length_b                   12.924(3)
_cell_length_c                   23.683(5)
_cell_measurement_reflns_used    11939
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.04
_cell_volume                     1745.2(6)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0616
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            16815
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.247
_exptl_absorpt_correction_T_max  0.8160
_exptl_absorpt_correction_T_min  0.6693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.567
_refine_ls_abs_structure_details 'Flack (1983), with 3366 Friedel pairs'
_refine_ls_abs_structure_Flack   0.029(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         7370
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0369
_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^)+(0.022P)^2^+0.9787P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0885
_reflns_number_gt                4892
_reflns_number_total             7370
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2284.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               2214354
_cod_database_fobs_code          2214354