Crystal structures of (aceto-nitrile-κ<i>N</i>)tris-(pyridine-4-thio-amide-κ<i>N</i>)bis-(thio-cyanate-κ<i>N</i>)cobalt(II) aceto-nitrile disolvate and tetra-kis-(pyridine-4-thio-amide-κ<i>N</i>)bis-(thio-cyanate-κ<i>N</i>)nickel(II) methanol penta-solvate.
Neumann, Tristan; Jess, Inke; Näther, Christian; Acta crystallographica. Section E, Crystallographic communications 74 (2018) 964–969; doi:10.1107/S2056989018007612

data_2311573
_publ_section_title
;
 Crystal structures of
 (aceto-nitrile-\k<i>N</i>)tris-(pyridine-4-thio-amide-\k<i>N</i>)bis-(thio-cyanate-\k<i>N</i>)cobalt(II)
 aceto-nitrile disolvate and
 tetra-kis-(pyridine-4-thio-amide-\k<i>N</i>)bis-(thio-cyanate-\k<i>N</i>)nickel(II)
 methanol penta-solvate.
;
_journal_coeditor_code           WM5443
_journal_issue                   'Pt 7'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              964
_journal_page_last               969
_journal_paper_doi               10.1107/S2056989018007612
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac
'[Co (N C S)2 (C2 H3 N) (C6 H6 N2 S)3], 2C2 H3 N'
_chemical_formula_moiety         'C22 H21 Co N9 S5, 2C2 H3 N'
_chemical_formula_sum            'C26 H27 Co N11 S5'
_chemical_formula_weight         712.81
_chemical_name_systematic
'(Acetonitrile-\k<i>N</i>)tris(pyridine-4-thioamide-\k<i>N</i>)bis(thiocyanato-\k<i>N</i>)cobalt(II) acetonitrile disolvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 93.273(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3566(4)
_cell_length_b                   12.3251(2)
_cell_length_c                   23.7557(8)
_cell_measurement_reflns_used    25043
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.005
_cell_measurement_theta_min      1.717
_cell_volume                     3319.69(17)
_computing_cell_refinement
;
X-Area (Stoe, 2008)
;
_computing_data_collection
;
X-Area (Stoe, 2008)
;
_computing_data_reduction
;
X-Area (Stoe, 2008)
;
_computing_molecular_graphics
;
Diamond (Brandenburg, 1990)
;
_computing_publication_material
;
Publcif (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL-2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            25043
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.005
_diffrn_reflns_theta_min         1.717
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_description       block
_exptl_crystal_F_000             1468
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.327
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         7218
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0441P)^2^+0.5907P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0795
_reflns_number_gt                6002
_reflns_number_total             7218
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5443sup1.cif
_cod_data_source_block           Compound1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2311573
_shelx_hkl_checksum              61827
_shelx_res_checksum              94758
_shelxl_version_number           2.014