Mesoionic compounds: the role of intermolecular interactions in their crystalline design
Lima, Priscila S. V.; Weimer, Gustavo H.; Oliveira, Leonardo P.; Souza, Helivaldo D. S.; Fiss, Gabriela F.; Bonacorso, Helio G.; Martins, Marcos A. P.; CrystEngComm 25 (2023) 4976–4991; doi:10.1039/D3CE00554B

data_7247001
_publ_section_title
;
 Mesoionic compounds: the role of intermolecular interactions in their
 crystalline design
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              4976
_journal_page_last               4991
_journal_paper_doi               10.1039/D3CE00554B
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C14 H10 N2 S2'
_chemical_formula_sum            'C14 H10 N2 S2'
_chemical_formula_weight         270.36
_chemical_melting_point          ?
_chemical_name_common            thiadiazol
_chemical_name_systematic
;
        '2,3-diphenyl-1,3,4-thiadiazol-3-ium-5-thiolate'
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2018-04-09T14:00:10-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2018-04-09 deposited with the CCDC.	2023-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.5020(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7734(3)
_cell_length_b                   10.4120(3)
_cell_length_c                   14.0300(5)
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      68.318
_cell_measurement_theta_min      3.177
_cell_measurement_wavelength     1.54178
_cell_volume                     1270.65(7)
_computing_cell_refinement       'BRUKER SAINT'
_computing_data_collection       'BRUKER APEX-III'
_computing_data_reduction        'BRUKER SOFTWARE'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.538
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'D8 Quest'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 0.538
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16780
_diffrn_reflns_point_group_measured_fraction_full 0.538
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        10
_diffrn_reflns_theta_max         68.341
_diffrn_reflns_theta_min         6.364
_diffrn_source                   'Fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.636
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5022
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.507
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.197
_exptl_transmission_factor_max   none
_exptl_transmission_factor_min   none
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.22
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2255
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0452P)^2^+0.5425P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0922
_reflns_Friedel_coverage         0
_reflns_number_gt                2087
_reflns_number_total             2255
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00554b2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'none' was changed to '?'
-- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7247001.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7247001
_shelx_estimated_absorpt_t_min   0.26
_shelx_estimated_absorpt_t_max   0.534