Crystal structure of bis(tetramethylthiourea-κ<i>S</i>)bis(thiocyanato-κ<i>N</i>)cobalt(II)
Jochim, Aleksej; Radulovic, Rastko; Jess, Inke; Näther, Christian; Acta Crystallographica Section E 76 (2020) 1373–1377; doi:10.1107/S205698902001021X

data_2243515
_publ_section_title
;
 Crystal structure of
 bis(tetramethylthiourea-\k<i>S</i>)bis(thiocyanato-\k<i>N</i>)cobalt(II)
;
_journal_coeditor_code           TX2029
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1373
_journal_page_last               1377
_journal_paper_doi               10.1107/S205698902001021X
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Co (N C S)2 (C5 H12 N2 S)2]'
_chemical_formula_sum            'C12 H24 Co N6 S4'
_chemical_formula_weight         439.54
_chemical_name_systematic
;
Bis(tetramethylthiourea-\k<i>S</i>)bis(thiocyanato-\k<i>N</i>)cobalt(II)
;
_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   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 97.667(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3288(13)
_cell_length_b                   11.2140(8)
_cell_length_c                   13.8579(13)
_cell_measurement_reflns_used    14562
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.002
_cell_measurement_theta_min      2.345
_cell_volume                     2052.8(3)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2002)
;
_computing_molecular_graphics
;
XP (Sheldrick, 2008) and DIAMOND (Brandenburg & Putz, 1999)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.985
_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  0.0439
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14562
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.002
_diffrn_reflns_theta_min         2.345
_exptl_absorpt_coefficient_mu    1.249
_exptl_absorpt_correction_T_max  0.8046
_exptl_absorpt_correction_T_min  0.6441
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-Red and X-Shape; Stoe & Cie, 2002)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       block
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.390
_refine_ls_extinction_coef       0.0092(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018/3 (Sheldrick 2018)
;
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4409
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0308
_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^)+(0.0593P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0840
_reflns_number_gt                3826
_reflns_number_total             4409
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tx2029sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2243515
_shelx_hkl_checksum              83672
_shelx_res_checksum              94340
_cod_database_fobs_code 2243515