A rare case of a 2:2:1 ternary cocrystal of pyridine sulfides and trithiocyanuric acid
Wzgarda-Raj, Kinga; Ksiażkiewicz, Olga; Palusiak, Marcin; Acta Crystallographica Section C 77 (2021) –; doi:10.1107/S2053229621007208

data_2022404
_publ_section_title
;
 A rare case of a 2:2:1 ternary cocrystal of pyridine sulfides and
 trithiocyanuric acid
;
_journal_coeditor_code           VP3018
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229621007208
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '2C3 H3 N3 S3, 2C10 H8 N2 S, C10 H8 N2 S4'
_chemical_formula_moiety
'2(C3 H3 N3 S3), 2(C10 H8 N2 S), C10 H8 N2 S4'
_chemical_formula_sum            'C36 H30 N12 S12'
_chemical_formula_weight         1015.44
_chemical_name_systematic
'1,3,5-Triazinane-2,4,6-trithione--4-(pyridin-4-ylsulfanyl)pyridine--1,4-bis(pyridin-4-yl)tetrasulfane (2/2/1)'
_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   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                111.8400(10)
_cell_angle_beta                 99.6550(10)
_cell_angle_gamma                104.6890(10)
_cell_formula_units_Z            2
_cell_length_a                   9.88980(10)
_cell_length_b                   15.8351(2)
_cell_length_c                   16.43270(10)
_cell_measurement_reflns_used    62113
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      76.1280
_cell_measurement_theta_min      3.0160
_cell_volume                     2210.08(5)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b) and
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB Synergy Dualflex HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            97687
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.497
_diffrn_reflns_theta_min         3.029
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.880
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Rigaku OD, 2015) based on expressions derived by Clark &
Reid
(1995)]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.108
_refine_diff_density_max         0.898
_refine_diff_density_min         -0.543
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         8117
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0395
_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^)+(0.0495P)^2^+2.1831P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1052
_reflns_number_gt                7622
_reflns_number_total             8117
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vp3018sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2210.08(4)
_cod_database_code               2022404
_shelx_hkl_checksum              73334
_shelx_res_checksum              75513
_cod_database_fobs_code 2022404