Crystal structure of bis(<i>N</i>,<i>N</i>'-dimethylthiourea-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) 1476–1481; doi:10.1107/S2056989020011111

data_2243547
_publ_section_title
;
 Crystal structure of
 bis(<i>N</i>,<i>N</i>'-dimethylthiourea-\k<i>S</i>)bis(thiocyanato-\k<i>N</i>)cobalt(II)
;
_journal_coeditor_code           TX2032
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1476
_journal_page_last               1481
_journal_paper_doi               10.1107/S2056989020011111
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Co (C3 H8 N2 S1)2 (N C S)2]'
_chemical_formula_moiety         'C8 H16 Co N6 S4'
_chemical_formula_sum            'C8 H16 Co N6 S4'
_chemical_formula_weight         383.44
_chemical_name_systematic
Bis(<i>N</i>,<i>N</i>'-dimethylthiourea-\k<i>S</i>)bis(thiocyanato-\k<i>N</i>)cobalt(II)
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 118.744(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.8070(8)
_cell_length_b                   14.4212(6)
_cell_length_c                   15.5669(9)
_cell_measurement_reflns_used    3218
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.044
_cell_measurement_theta_min      2.036
_cell_volume                     3308.1(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 0.987
_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_unetI/netI     0.0237
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            3218
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.044
_diffrn_reflns_theta_min         2.036
_exptl_absorpt_coefficient_mu    1.537
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.397
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         3218
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0632P)^2^+1.3645P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1054
_reflns_number_gt                2767
_reflns_number_total             3218
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tx2032sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2243547
_shelx_hkl_checksum              9634
_shelx_res_checksum              13195
_cod_database_fobs_code 2243547