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_2311574
_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_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          '[Ni (N C S)2 (C6 H6 N2 S)4], 5C H4 O'
_chemical_formula_moiety         'C26 H24 N10 Ni S6, 5(C H4 O)'
_chemical_formula_sum            'C31 H44 N10 Ni O5 S6'
_chemical_formula_weight         887.83
_chemical_name_systematic
;
Tetrakis(pyridine-4-thioamide-\k<i>N</i>)bis(thiocyanato-\k<i>N</i>)nickel(II)
methanol pentasolvate
;
_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                101.553(2)
_cell_angle_beta                 97.105(2)
_cell_angle_gamma                106.417(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4520(3)
_cell_length_b                   14.5934(4)
_cell_length_c                   15.0580(5)
_cell_measurement_reflns_used    30865
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.004
_cell_measurement_theta_min      1.501
_cell_volume                     2118.43(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
;
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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0309
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30865
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.004
_diffrn_reflns_theta_min         1.501
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_T_max  0.8891
_exptl_absorpt_correction_T_min  0.6217
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-Red and X-Shape; Stoe, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.571
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         9253
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0575P)^2^+1.0537P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1094
_reflns_number_gt                7895
_reflns_number_total             9253
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5443sup1.cif
_cod_data_source_block           Compound2
_cod_original_cell_volume        2118.43(11)
_cod_database_code               2311574
_shelx_hkl_checksum              86454
_shelx_res_checksum              16204
_shelxl_version_number           2.014