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_1573681
_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 +, I3 -'
_chemical_formula_moiety         'C18 H15 S +, I3 -'
_chemical_formula_sum            'C18 H15 I3 S'
_chemical_formula_weight         644.06
_chemical_name_systematic
;
Triphenylsulfonium triiodide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                 92.3740(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.89710(10)
_cell_length_b                   11.94140(10)
_cell_length_c                   13.07180(10)
_cell_measurement_reflns_used    11125
_cell_measurement_temperature    298.7(3)
_cell_measurement_theta_max      67.9040
_cell_measurement_theta_min      3.4090
_cell_volume                     2011.45(3)
_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      299.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_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  0.0458
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20556
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.386
_diffrn_reflns_theta_min         4.720
_exptl_absorpt_coefficient_mu    37.525
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_density_diffrn    2.127
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.141
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.096
_refine_diff_density_max         0.871
_refine_diff_density_min         -0.900
_refine_ls_extinction_coef       0.00048(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL2018/3</i> (Sheldrick 2015a)
;
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         3681
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0306
_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^)+(0.0394P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0771
_reflns_number_gt                3113
_reflns_number_total             3681
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ej2011.cif
_cod_data_source_block           I
_cod_database_code               1573681
_shelx_estimated_absorpt_t_min   0.076
_shelx_estimated_absorpt_t_max   0.123
_shelx_hkl_checksum              29927
_shelx_res_checksum              30956