Tetrakis(pyridine-κ<i>N</i>)bis(thiocyanato-κ<i>N</i>)cobalt(II)
Zhong, H.; Zeng, X.-R.; Yang, X.-M.; Luo, Q.-Y.; Acta Crystallographica Section E 63 (2007) m1379–; doi:10.1107/S1600536807017461

data_2213406
_publ_section_title
;
 Tetrakis(pyridine-\k<i>N</i>)bis(thiocyanato-\k<i>N</i>)cobalt(II)
;
_journal_coeditor_code           HK2229
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1379
_journal_paper_doi               10.1107/S1600536807017461
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co (N C S)2 (C5 H5 N)4]'
_chemical_formula_moiety         'C22 H20 Co N6  S2'
_chemical_formula_sum            'C22 H20 Co N6 S2'
_chemical_formula_weight         491.49
_chemical_name_systematic
;
Tetrakis(pyridine-\kN)dithiocyanatocobalt(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                 90.533(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.894(3)
_cell_length_b                   14.735(9)
_cell_length_c                   14.6951(13)
_cell_measurement_reflns_used    2235
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.810
_cell_measurement_theta_min      2.307
_cell_volume                     2358.8(16)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7688
_diffrn_reflns_theta_full        26.20
_diffrn_reflns_theta_max         26.20
_diffrn_reflns_theta_min         2.33
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_T_max  0.9381
_exptl_absorpt_correction_T_min  0.7976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.266
_refine_ls_extinction_coef       0.0037(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         2352
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0369
_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^)+(0.0269P)^2^+0.9897P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0987
_reflns_number_gt                1647
_reflns_number_total             2352
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2229.cif
_cod_data_source_block           I
_cod_original_cell_volume        2358.8(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2213406
_cod_database_fobs_code          2213406