Bis[<i>N</i>'-(2-pyridylmethylene-κ<i>N</i>)benzohydrazide-κ<i>N</i>']bis(thiocyanato-κ<i>N</i>)cobalt(II)
Datta, Amitabha; Chuang, Nien-Tsu; Huang, Jui-Hsien; Lee, Hon Man; Acta Crystallographica Section E 65 (2009) m996–; doi:10.1107/S1600536809029006

data_2222851
_publ_section_title
Bis[<i>N</i>'-(2-pyridylmethylene-\k<i>N</i>)benzohydrazide-\k<i>N</i>']bis(thiocyanato-\k<i>N</i>)cobalt(II)
_journal_coeditor_code           PV2186
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m996
_journal_paper_doi               10.1107/S1600536809029006
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Co (N C S)2 (C13 H11 N3 O)2]'
_chemical_formula_moiety         'C28 H22 Co N8 O2 S2'
_chemical_formula_sum            'C28 H22 Co N8 O2 S2'
_chemical_formula_weight         625.59
_chemical_name_systematic
;
Bis[<i>N</i>'-(2-pyridylmethylene-\k<i>N</i>)benzohydrazide-
\k<i>N</i>']bis(thiocyanato-\k<i>N</i>)cobalt(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                 117.50(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.112(10)
_cell_length_b                   10.256(6)
_cell_length_c                   17.945(15)
_cell_measurement_reflns_used    2526
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.33
_cell_measurement_theta_min      2.389
_cell_volume                     2794(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'DIAMOND (Brandenburg, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_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  0.1188
_diffrn_reflns_av_sigmaI/netI    0.0765
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15579
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.40
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_T_max  0.9237
_exptl_absorpt_correction_T_min  0.8619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tubular
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.554
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2742
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0400
_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^)+(0.0417P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                1666
_reflns_number_total             2742
_reflns_threshold_expression     I>2\s
_cod_data_source_file            pv2186.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2222851
_cod_database_fobs_code          2222851