Artis, Rylan; Callaway, Waylan; Heyward, Elizabeth; Reyes, Naomi; Roberts, Gavin; Van Ostenbridge, Kaitlyn; Padgett, Clifford W.; Lynch, Will E.; Acta Crystallographica, Section E: Crystallographic Communications 81 (2025) 114–119; doi:10.1107/S2056989025000118

data_1573682
_journal_coeditor_code           EJ2011
_journal_issue                   2
_journal_name_full
'Acta Crystallographica, Section E: Crystallographic Communications'
_journal_page_first              114
_journal_page_last               119
_journal_paper_doi               10.1107/S2056989025000118
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          'C18 H15 S +, Cl O4 -'
_chemical_formula_moiety         'C18 H15 S +, Cl O4 -'
_chemical_formula_sum            'C18 H15 Cl O4 S'
_chemical_formula_weight         362.81
_chemical_name_systematic
;
Triphenylsulfonium perchlorate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 90.611(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1289(2)
_cell_length_b                   19.1565(4)
_cell_length_c                   9.3314(2)
_cell_measurement_reflns_used    10937
_cell_measurement_temperature    99.99(17)
_cell_measurement_theta_max      69.4790
_cell_measurement_theta_min      4.6000
_cell_volume                     1631.76(6)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14869
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.612
_diffrn_reflns_theta_min         4.617
_exptl_absorpt_coefficient_mu    3.445
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.125
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.291
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 2436 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.005(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         5850
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0487
_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^)+(0.0965P)^2^+0.5199P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1377
_reflns_number_gt                5589
_reflns_number_total             5850
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ej2011.cif
_cod_data_source_block           II
_cod_database_code               1573682
_shelx_estimated_absorpt_t_min   0.573
_shelx_estimated_absorpt_t_max   0.673
_shelx_hkl_checksum              13068
_shelx_res_checksum              43332