Trithiocyanuric acid: novel cocrystals and analysis of its tautomeric forms
Wzgarda-Raj, Kinga; Rybarczyk-Pirek, Agnieszka Justyna; Wojtulewski, Sławomir; Palusiak, Marcin; Acta Crystallographica Section C 77 (2021) 49–55; doi:10.1107/S2053229620016137

data_2022300
_publ_section_title
;
 Trithiocyanuric acid: novel cocrystals and analysis of its tautomeric
 forms
;
_journal_coeditor_code           DG3012
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              49
_journal_page_last               55
_journal_paper_doi               10.1107/S2053229620016137
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '2C3 H3 N3 S3, C10 H8 N2'
_chemical_formula_moiety         '2(C3 H3 N3 S3), C10 H8 N2'
_chemical_formula_sum            'C16 H14 N8 S6'
_chemical_formula_weight         510.72
_chemical_name_common
;
Trithiocyanuric acid--2,2'-bipyridine (2/1)
;
_chemical_name_systematic
;
1,3,5-Triazinane-2,4,6-trithione--2,2'-bipyridine (2/1)
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 94.145(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3039(4)
_cell_length_b                   6.4431(2)
_cell_length_c                   25.9547(7)
_cell_measurement_reflns_used    4125
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.3570
_cell_measurement_theta_min      3.4220
_cell_volume                     2052.18(11)
_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_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS86 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4052
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
'Rigaku OD SuperNova Dual source diffractometer with an Atlas detector'
_diffrn_measurement_method
;
CrysAlisPro 1.171.39.15e (Rigaku Oxford Diffraction, 2015)
;
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            7707
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.499
_diffrn_reflns_theta_min         3.415
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    6.364
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.173
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.106
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.401
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         1896
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0746P)^2^+2.3683P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1195
_reflns_number_gt                1717
_reflns_number_total             1896
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dg3012sup1.cif
_cod_data_source_block           structure_I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2022300
_cod_database_fobs_code          2022300
_shelx_hkl_checksum              36631
_shelx_res_checksum              75445