Crystal structures of ten phosphane chalcogenide complexes of gold(III) chloride and bromide.
Upmann, Daniel; Bockfeld, Dirk; Jones, Peter G.; Târcoveanu, Eliza; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 355–369; doi:10.1107/S2056989024002032

data_2023055
_publ_section_title
;
 Crystal structures of ten phosphane chalcogenide complexes of gold(III)
 chloride and bromide.
;
_journal_coeditor_code           YZ2051
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              355
_journal_page_last               369
_journal_paper_doi               10.1107/S2056989024002032
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Au Cl3 (C12 H27 P S)], C H2 Cl2'
_chemical_formula_moiety         'C12 H27 Au Cl3 P S, C H2 Cl2'
_chemical_formula_sum            'C13 H29 Au Cl5 P S'
_chemical_formula_weight         622.61
_chemical_name_systematic
;
Trichlorido(tri-<i>tert</i>-butylphosphane sulfide-\k<i>S</i>)gold(III)
dichloromethane monosolvate
;
_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                98.398(3)
_cell_angle_beta                 101.174(3)
_cell_angle_gamma                95.991(3)
_cell_formula_units_Z            2
_cell_length_a                   8.4202(3)
_cell_length_b                   11.2194(4)
_cell_length_c                   11.8355(4)
_cell_measurement_reflns_used    47731
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.6240
_cell_measurement_theta_min      2.7670
_cell_volume                     1074.95(7)
_computing_cell_refinement
;
CrysAlisPro, Version  1.171.38.43 (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlisPro, Version  1.171.38.43 (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlisPro, Version  1.171.38.43 (Rigaku OD, 2020)
;
_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 0.947
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            157605
_diffrn_reflns_theta_full        30.000
_diffrn_reflns_theta_max         31.123
_diffrn_reflns_theta_min         2.340
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    7.628
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2020)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.924
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.760
_refine_diff_density_min         -1.012
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         6558
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0205
_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^)+(0.0147P)^2^+0.9642P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0364
_refine_ls_wR_factor_ref         0.0373
_reflns_number_gt                6124
_reflns_number_total             6558
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yz2051.cif
_cod_data_source_block           12a
_cod_depositor_comments
'Adding full bibliography for 2023050--2023062.cif.'
_cod_database_code               2023055
_shelx_estimated_absorpt_t_min   0.394
_shelx_estimated_absorpt_t_max   0.516
_shelx_hkl_checksum              20780
_shelx_res_checksum              52647