Crystal structure of bis(tetramethylthiourea-κ<i>S</i>)bis(thiocyanato-κ<i>N</i>)nickel(II)
Jochim, Aleksej; Radulovic, Rastko; Jess, Inke; Näther, Christian; Acta Crystallographica Section E 76 (2020) 1841–1845; doi:10.1107/S2056989020015121

data_2243679
_publ_section_title
;
 Crystal structure of
 bis(tetramethylthiourea-\k<i>S</i>)bis(thiocyanato-\k<i>N</i>)nickel(II)
;
_journal_coeditor_code           TX2033
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1841
_journal_page_last               1845
_journal_paper_doi               10.1107/S2056989020015121
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Ni (N C S)2 (C5 H12 N2 S1)2]'
_chemical_formula_sum            'C12 H24 N6 Ni S4'
_chemical_formula_weight         439.32
_chemical_name_systematic
;
Bis(tetramethylthiourea-\k<i>S</i>)bis(thiocyanato-\k<i>N</i>)nickel(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 103.140(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.7245(3)
_cell_length_b                   6.2050(3)
_cell_length_c                   15.1579(5)
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.001
_cell_measurement_theta_min      1.950
_cell_volume                     982.28(6)
_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 0.999
_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  0.0703
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.001
_diffrn_reflns_theta_min         1.950
_exptl_absorpt_coefficient_mu    1.419
_exptl_absorpt_correction_T_max  0.8741
_exptl_absorpt_correction_T_min  0.7156
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-Red and X-Shape; Stoe & Cie, 2002)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.357
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0560P)^2^+0.1275P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                1607
_reflns_number_total             1945
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tx2033sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2243679
_shelx_hkl_checksum              36761
_shelx_res_checksum              6907
_cod_database_fobs_code 2243679