#------------------------------------------------------------------------------
#$Date: 2025-07-03 12:18:25 +0300 (Thu, 03 Jul 2025) $
#$Revision: 300305 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/36/1573681.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1573681
loop_
_publ_author_name
'Artis, Rylan'
'Callaway, Waylan'
'Heyward, Elizabeth'
'Reyes, Naomi'
'Roberts, Gavin'
'Van Ostenbridge, Kaitlyn'
'Padgett, Clifford W.'
'Lynch, Will E.'
_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 et al.,  2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018/2 (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       'ω 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+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018/3 (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/[σ²(Fo²)+(0.0394P)²] where P=(Fo²+2Fc²)/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 > 2σ(I)'
_cod_data_source_file            ej2011.cif
_cod_data_source_block           I
_cod_database_code               1573681
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.076
_shelx_estimated_absorpt_t_max   0.123
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I I1 0.09982(3) 0.36091(3) 0.51008(3) 0.05011(13) Uani d 1 . .
I I2 0.20170(2) 0.52246(3) 0.37435(2) 0.03829(11) Uani d 1 . .
I I3 0.30159(3) 0.68180(3) 0.24418(3) 0.05604(13) Uani d 1 . .
C C1 0.1721(3) 0.8058(4) 0.5915(3) 0.0330(10) Uani d 1 . .
S S1 0.18974(8) 0.66386(9) 0.63434(8) 0.0331(3) Uani d 1 . .
C C2 0.2181(4) 0.8315(4) 0.5016(4) 0.0536(14) Uani d 1 . .
H H2 0.256556 0.778143 0.467919 0.051(15) Uiso calc 1 . .
C C3 0.2061(5) 0.9377(5) 0.4624(4) 0.0636(16) Uani d 1 . .
H H3 0.236932 0.956765 0.401684 0.11(2) Uiso calc 1 . .
C C4 0.1490(4) 1.0153(5) 0.5125(4) 0.0596(15) Uani d 1 . .
H H4 0.142610 1.087524 0.486313 0.08(2) Uiso calc 1 . .
C C5 0.1013(5) 0.9884(5) 0.6001(4) 0.0625(16) Uani d 1 . .
H H5 0.062379 1.041862 0.633138 0.10(2) Uiso calc 1 . .
C C6 0.1108(4) 0.8803(4) 0.6404(4) 0.0507(13) Uani d 1 . .
H H6 0.076556 0.859810 0.698763 0.067(18) Uiso calc 1 . .
C C7 0.1347(3) 0.6560(4) 0.7566(3) 0.0339(10) Uani d 1 . .
C C8 0.0491(4) 0.5874(4) 0.7611(4) 0.0460(12) Uani d 1 . .
H H8 0.025085 0.547618 0.703665 0.053(15) Uiso calc 1 . .
C C9 0.0000(4) 0.5789(6) 0.8517(4) 0.0659(17) Uani d 1 . .
H H9 -0.058230 0.533426 0.855703 0.09(2) Uiso calc 1 . .
C C10 0.0359(4) 0.6372(5) 0.9367(4) 0.0612(16) Uani d 1 . .
H H10 0.001564 0.631718 0.997675 0.060(16) Uiso calc 1 . .
C C11 0.1219(5) 0.7029(5) 0.9316(4) 0.0631(16) Uani d 1 . .
H H11 0.146671 0.740858 0.989704 0.08(2) Uiso calc 1 . .
C C12 0.1727(4) 0.7138(5) 0.8415(4) 0.0544(14) Uani d 1 . .
H H12 0.231195 0.758964 0.837948 0.062(17) Uiso calc 1 . .
C C13 0.3272(3) 0.6571(4) 0.6570(3) 0.0354(10) Uani d 1 . .
C C14 0.3736(4) 0.5581(4) 0.6286(3) 0.0449(12) Uani d 1 . .
H H14 0.334363 0.499431 0.600619 0.038(13) Uiso calc 1 . .
C C15 0.4801(4) 0.5488(5) 0.6430(4) 0.0601(15) Uani d 1 . .
H H15 0.513174 0.483109 0.624400 0.064(17) Uiso calc 1 . .
C C16 0.5375(4) 0.6359(5) 0.6848(4) 0.0588(15) Uani d 1 . .
H H16 0.609032 0.628456 0.694308 0.055(15) Uiso calc 1 . .
C C17 0.4908(4) 0.7326(5) 0.7122(4) 0.0579(15) Uani d 1 . .
H H17 0.530404 0.790689 0.740656 0.11(3) Uiso calc 1 . .
C C18 0.3845(4) 0.7453(5) 0.6979(4) 0.0454(12) Uani d 1 . .
H H18 0.352311 0.811907 0.715467 0.068(18) Uiso calc 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
I3 I2 I1 . . 179.284(14) ?
C2 C1 S1 . . 115.1(4) ?
C6 C1 S1 . . 122.5(4) ?
C6 C1 C2 . . 122.2(5) ?
C7 S1 C1 . . 106.3(2) ?
C7 S1 C13 . . 106.2(2) ?
C13 S1 C1 . . 101.9(2) ?
C1 C2 H2 . . 120.6 ?
C1 C2 C3 . . 118.7(5) ?
C3 C2 H2 . . 120.6 ?
C2 C3 H3 . . 120.0 ?
C4 C3 C2 . . 120.0(5) ?
C4 C3 H3 . . 120.0 ?
C3 C4 H4 . . 119.5 ?
C5 C4 C3 . . 120.9(5) ?
C5 C4 H4 . . 119.5 ?
C4 C5 H5 . . 120.0 ?
C4 C5 C6 . . 120.0(5) ?
C6 C5 H5 . . 120.0 ?
C1 C6 C5 . . 117.9(5) ?
C1 C6 H6 . . 121.0 ?
C5 C6 H6 . . 121.0 ?
C8 C7 S1 . . 114.9(3) ?
C8 C7 C12 . . 121.4(4) ?
C12 C7 S1 . . 123.7(4) ?
C7 C8 H8 . . 120.6 ?
C9 C8 C7 . . 118.7(5) ?
C9 C8 H8 . . 120.6 ?
C8 C9 H9 . . 119.7 ?
C8 C9 C10 . . 120.6(5) ?
C10 C9 H9 . . 119.7 ?
C9 C10 H10 . . 120.0 ?
C11 C10 C9 . . 119.9(5) ?
C11 C10 H10 . . 120.0 ?
C10 C11 H11 . . 119.5 ?
C10 C11 C12 . . 120.9(5) ?
C12 C11 H11 . . 119.5 ?
C7 C12 H12 . . 120.8 ?
C11 C12 C7 . . 118.3(5) ?
C11 C12 H12 . . 120.8 ?
C14 C13 S1 . . 115.6(4) ?
C18 C13 S1 . . 122.7(4) ?
C18 C13 C14 . . 121.7(5) ?
C13 C14 H14 . . 121.0 ?
C15 C14 C13 . . 118.1(5) ?
C15 C14 H14 . . 121.0 ?
C14 C15 H15 . . 119.7 ?
C16 C15 C14 . . 120.5(5) ?
C16 C15 H15 . . 119.7 ?
C15 C16 H16 . . 119.7 ?
C17 C16 C15 . . 120.7(5) ?
C17 C16 H16 . . 119.7 ?
C16 C17 H17 . . 119.8 ?
C16 C17 C18 . . 120.4(6) ?
C18 C17 H17 . . 119.8 ?
C13 C18 C17 . . 118.6(5) ?
C13 C18 H18 . . 120.7 ?
C17 C18 H18 . . 120.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I1 I2 . 2.9646(4) ?
I2 I3 . 2.8909(4) ?
C1 S1 . 1.797(4) ?
C1 C2 . 1.373(6) ?
C1 C6 . 1.366(6) ?
S1 C7 . 1.777(5) ?
S1 C13 . 1.787(5) ?
C2 H2 . 0.9300 ?
C2 C3 . 1.373(7) ?
C3 H3 . 0.9300 ?
C3 C4 . 1.369(7) ?
C4 H4 . 0.9300 ?
C4 C5 . 1.361(7) ?
C5 H5 . 0.9300 ?
C5 C6 . 1.397(7) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.378(6) ?
C7 C12 . 1.380(6) ?
C8 H8 . 0.9300 ?
C8 C9 . 1.370(7) ?
C9 H9 . 0.9300 ?
C9 C10 . 1.376(7) ?
C10 H10 . 0.9300 ?
C10 C11 . 1.362(8) ?
C11 H11 . 0.9300 ?
C11 C12 . 1.378(7) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.383(6) ?
C13 C18 . 1.382(6) ?
C14 H14 . 0.9300 ?
C14 C15 . 1.383(7) ?
C15 H15 . 0.9300 ?
C15 C16 . 1.377(8) ?
C16 H16 . 0.9300 ?
C16 C17 . 1.358(8) ?
C17 H17 . 0.9300 ?
C17 C18 . 1.384(7) ?
C18 H18 . 0.9300 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C1 S1 C7 C8 . . . . 114.8(4) ?
C1 S1 C7 C12 . . . . -64.8(5) ?
C1 S1 C13 C14 . . . . -140.9(3) ?
C1 S1 C13 C18 . . . . 37.6(4) ?
C1 C2 C3 C4 . . . . -0.3(9) ?
S1 C1 C2 C3 . . . . 178.5(5) ?
S1 C1 C6 C5 . . . . -179.2(4) ?
S1 C7 C8 C9 . . . . -178.1(4) ?
S1 C7 C12 C11 . . . . 178.5(4) ?
S1 C13 C14 C15 . . . . 179.1(4) ?
S1 C13 C18 C17 . . . . -179.6(4) ?
C2 C1 S1 C7 . . . . 174.4(4) ?
C2 C1 S1 C13 . . . . 63.4(4) ?
C2 C1 C6 C5 . . . . -4.4(8) ?
C2 C3 C4 C5 . . . . -1.5(9) ?
C3 C4 C5 C6 . . . . 0.4(9) ?
C4 C5 C6 C1 . . . . 2.5(9) ?
C6 C1 S1 C7 . . . . -10.4(4) ?
C6 C1 S1 C13 . . . . -121.4(4) ?
C6 C1 C2 C3 . . . . 3.3(8) ?
C7 S1 C13 C14 . . . . 108.1(4) ?
C7 S1 C13 C18 . . . . -73.4(4) ?
C7 C8 C9 C10 . . . . -0.5(9) ?
C8 C7 C12 C11 . . . . -1.0(8) ?
C8 C9 C10 C11 . . . . -0.8(10) ?
C9 C10 C11 C12 . . . . 1.3(10) ?
C10 C11 C12 C7 . . . . -0.4(9) ?
C12 C7 C8 C9 . . . . 1.4(8) ?
C13 S1 C7 C8 . . . . -137.3(4) ?
C13 S1 C7 C12 . . . . 43.2(5) ?
C13 C14 C15 C16 . . . . 0.2(8) ?
C14 C13 C18 C17 . . . . -1.2(7) ?
C14 C15 C16 C17 . . . . -0.2(9) ?
C15 C16 C17 C18 . . . . -0.4(9) ?
C16 C17 C18 C13 . . . . 1.1(8) ?
C18 C13 C14 C15 . . . . 0.6(7) ?
