Crystal structures of fourteen halochalcogenylphosphonium tetrahalogenidoaurates(III)
Upmann, Daniel; Bockfeld, Dirk; Jones, Peter G.; Târcoveanu, Eliza; Acta Crystallographica Section E Crystallographic Communications 80 (2024) –; doi:10.1107/S2056989024002780

data_2023102
_publ_section_title
;
 Crystal structures of fourteen halochalcogenylphosphonium
 tetrahalogenidoaurates(III)
;
_journal_coeditor_code           YZ2053
_journal_issue                   5
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989024002780
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '(C9 H21 Br P S) [Au Br4]'
_chemical_formula_moiety         'C9 H21 Br P S +, Au Br4 -'
_chemical_formula_sum            'C9 H21 Au Br5 P S'
_chemical_formula_weight         788.80
_chemical_name_systematic
;
(Bromosulfanyl)tris(propan-2-yl)phosphonium
tetrabromidoaurate(III)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                76.717(4)
_cell_angle_beta                 83.169(4)
_cell_angle_gamma                87.722(4)
_cell_formula_units_Z            2
_cell_length_a                   7.8543(4)
_cell_length_b                   8.0592(4)
_cell_length_c                   15.3505(7)
_cell_measurement_reflns_used    18583
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.7801
_cell_measurement_theta_min      2.5917
_cell_volume                     938.89(8)
_computing_cell_refinement
;
CrysAlisPro, Version 1.171.35.21 (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlisPro, Version 1.171.35.21 (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlisPro, Version 1.171.35.21 (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
Bruker XP, Version 5.1 (Bruker, 1998)
;
_computing_publication_material
;
SHELXL-2019/3 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL-2019/3 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            54229
_diffrn_reflns_theta_full        30.000
_diffrn_reflns_theta_max         30.849
_diffrn_reflns_theta_min         2.597
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    18.651
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2015)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.790
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.418
_refine_diff_density_min         -1.151
_refine_ls_extinction_coef       0.00112(7)
_refine_ls_extinction_expression
'<i>F</i>~c~^*^ = <i>kF</i>~c~[1 + 0.001 <i>F</i>~c~^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_extinction_method
;
<i>SHELXL2019/3</i> (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         5646
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0208
_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^)+(0.0140P)^2^+1.1153P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0386
_refine_ls_wR_factor_ref         0.0400
_reflns_number_gt                5089
_reflns_number_total             5646
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yz2053.cif
_cod_data_source_block           17b
_cod_database_code               2023102
_shelx_estimated_absorpt_t_min   0.118
_shelx_estimated_absorpt_t_max   0.456
_shelx_hkl_checksum              42785
_shelx_res_checksum              51373