Tetrakis(3-cyanopyridine-κ<i>N</i>^1^)bis(thiocyanato-κ<i>N</i>)cobalt(II) 1,4-dioxane disolvate
Diehr, Stephan; Wöhlert, Susanne; Boeckmann, Jan; Näther, Christian; Acta Crystallographica Section E 67 (2011) m1898–; doi:10.1107/S1600536811051087

data_2232994
_publ_section_title
;
 Tetrakis(3-cyanopyridine-\k<i>N</i>^1^)bis(thiocyanato-\k<i>N</i>)cobalt(II)
 1,4-dioxane disolvate
;
_journal_coeditor_code           WM2564
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1898
_journal_paper_doi               10.1107/S1600536811051087
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co (N C S)2 (C6 H4 N2)4], 2C4 H8 O2'
_chemical_formula_moiety         'C26 H16 Co N10 S2, 2(C4 H8 O2)'
_chemical_formula_sum            'C34 H32 Co N10 O4 S2'
_chemical_formula_weight         767.75
_chemical_name_systematic
;
Tetrakis(3-cyanopyridine-\k<i>N</i>^1^)bis(thiocyanato-\k<i>N</i>)cobalt(II)
1,4-dioxane disolvate
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 124.454(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.5222(6)
_cell_length_b                   14.1865(7)
_cell_length_c                   10.0762(4)
_cell_measurement_reflns_used    14354
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.95
_cell_measurement_theta_min      2.14
_cell_volume                     1829.61(15)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2008)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2008)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2008)'
_computing_molecular_graphics
;
XP in <i>SHELXTL</i> (Sheldrick, 2008) and <i>DIAMOND</i> (Brandenburg,
2010)
;
_computing_publication_material  'XCIF in <i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Stoe IPDS-2'
_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  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14354
_diffrn_reflns_theta_full        27.95
_diffrn_reflns_theta_max         27.95
_diffrn_reflns_theta_min         2.14
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'(<i>X-RED32</i> and <i>X-SHAPE</i>; Stoe & Cie, 2008)'
_exptl_crystal_colour            light-red
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             794
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.274
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         2271
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0397P)^2^+0.8865P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.0979
_reflns_number_gt                1997
_reflns_number_total             2271
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2564.cif
_cod_data_source_block           I
_cod_original_cell_volume        1829.61(14)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2232994
_cod_database_fobs_code          2232994