Halopyridinium cations as bifunctional donors of halogen and hydrogen bonds in salts with benzenesulfonic and p-toluenesulfonic acids
Čulig, Matija; Nemec, Vinko; Bregović, Nikola; Cinčić, Dominik; CrystEngComm 27 (2025) 7638–7643; doi:10.1039/D5CE00870K

data_7251069
_publ_section_title
;
 Halopyridinium cations as bifunctional donors of halogen and hydrogen
 bonds in salts with benzenesulfonic and p-toluenesulfonic acids
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              7638
_journal_page_last               7643
_journal_paper_doi               10.1039/D5CE00870K
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C7 H7 O3 S, C5 H4 Br I N'
_chemical_formula_sum            'C12 H11 Br I N O3 S'
_chemical_formula_weight         456.09
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_space_group_name_Hall           '-P 2ybc'
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_audit_update_record
;
2025-09-02 deposited with the CCDC.	2025-10-23 downloaded from the CCDC.
;
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_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
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_diffrn_source                   'fine-focus sealed X-ray tube'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
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_exptl_crystal_description       block
_exptl_crystal_F_000             872
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2523
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0691
_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^)+(0.1343P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1860
_refine_ls_wR_factor_ref         0.1965
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2173
_reflns_number_total             2523
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00870k2.cif
_cod_data_source_block           ptsa_5Br2IpyH
_cod_depositor_comments
'Adding full bibliography for 7251062--7251071.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7251069
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              1554