Crystal structure of bis-(pyridine-4-carbo-thio-amide-κ<i>N</i><sup>1</sup>)bis-(thio-cyanato-κ<i>N</i>)cobalt(II) methanol monosolvate.
Neumann, Tristan; Jess, Inke; Näther, Christian; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1786–1789; doi:10.1107/S2056989017015055

data_2311491
_publ_section_title
;
 Crystal structure of
 bis-(pyridine-4-carbo-thio-amide-\k<i>N</i><sup>1</sup>)bis-(thio-cyanato-\k<i>N</i>)cobalt(II)
 methanol monosolvate.
;
_journal_coeditor_code           WM5421
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1786
_journal_page_last               1789
_journal_paper_doi               10.1107/S2056989017015055
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Co (N C S)2 (C6 H6 N S)4], C H4 O'
_chemical_formula_moiety         'C26 H24 Co N10 S6, C H4 O'
_chemical_formula_sum            'C27 H28 Co N10 O S6'
_chemical_formula_weight         759.88
_chemical_name_systematic
'Bis(pyridine-4-carbothioamide-\k<i>N</i>^1^)bis(thiocyanato-\k<i>N</i>)cobalt(II) methanol monosolvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                70.584(3)
_cell_angle_beta                 89.453(3)
_cell_angle_gamma                74.996(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3136(3)
_cell_length_b                   12.4532(5)
_cell_length_c                   16.1799(6)
_cell_measurement_reflns_used    26748
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      1.80
_cell_volume                     1703.51(12)
_computing_cell_refinement
;
X-AREA (Stoe, 2008)
;
_computing_data_collection
;
X-AREA (Stoe, 2008)
;
_computing_data_reduction
;
X-AREA (Stoe, 2008)
;
_computing_molecular_graphics
;
publCIF (Westrip, 2010)
;
_computing_publication_material
;
DIAMOND (Brandenburg, 1999)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS-1'
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26748
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         1.801
_exptl_absorpt_coefficient_mu    0.911
_exptl_absorpt_correction_T_max  0.9262
_exptl_absorpt_correction_T_min  0.7813
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-RED32 and X-SHAPE; Stoe, 2008)
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_description       block
_exptl_crystal_F_000             782
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.367
_refine_ls_extinction_coef       0.0030(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         8222
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0426P)^2^+0.3232P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0795
_reflns_number_gt                6873
_reflns_number_total             8222
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5421sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1703.51(11)
_cod_database_code               2311491
_shelx_hkl_checksum              6404
_shelx_res_checksum              7464
_shelxl_version_number           2.014