Syntheses and crystal structures of three tri-phenyl-sulfonium halometallate salts of zinc, cadmium and mercury.
Artis, Rylan; Heyward, Elizabeth; Reyes, Naomi; Van Ostenbridge, Kaitlyn; Lynch, Will E.; Padgett, Clifford W.; Acta crystallographica. Section E, Crystallographic communications 81 (2025) 358–363; doi:10.1107/S2056989025002245

data_2023455
_publ_section_title
;
 Syntheses and crystal structures of three tri-phenyl-sulfonium
 halometallate salts of zinc, cadmium and mercury.
;
_journal_coeditor_code           HB8121
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              358
_journal_page_last               363
_journal_paper_doi               10.1107/S2056989025002245
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          '(C18 H15 S)2 [Hg Cl4], C H4 O'
_chemical_formula_moiety         '2(C18 H15 S +), Cl4 Hg 2-, C H4 O'
_chemical_formula_sum            'C37 H34 Cl4 Hg O S2'
_chemical_formula_weight         901.15
_chemical_name_systematic
;
Bis(triphenylsulfonium) tetrachloridomercury(II) methanol monosolvate
;
_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                 95.1778(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.43577(14)
_cell_length_b                   18.0709(3)
_cell_length_c                   21.2467(3)
_cell_measurement_reflns_used    16563
_cell_measurement_temperature    99.8(8)
_cell_measurement_theta_max      69.6980
_cell_measurement_theta_min      3.2060
_cell_volume                     3608.05(10)
_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 0.986
_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  0.0538
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22094
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.025
_diffrn_reflns_theta_min         3.216
_exptl_absorpt_coefficient_mu    11.680
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.045
_refine_diff_density_max         2.448
_refine_diff_density_min         -2.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         6743
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0299P)^2^+13.4612P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0799
_reflns_number_gt                6142
_reflns_number_total             6743
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb8121.cif
_cod_data_source_block           III
_cod_depositor_comments
'Adding full bibliography for 2023454--2023456.cif.'
_cod_original_cell_volume        3608.05(9)
_cod_database_code               2023455
_shelx_estimated_absorpt_t_min   0.374
_shelx_estimated_absorpt_t_max   0.622
_shelx_hkl_checksum              7304
_shelx_res_checksum              81884