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_2023054
_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 (C11 H25 P S)], C D Cl3'
_chemical_formula_moiety         'C11 H25 Au Cl3 P S, C D Cl3'
_chemical_formula_sum            'C12 H25 Au Cl6 D P S'
_chemical_formula_weight         644.03
_chemical_name_systematic
;
Trichlorido[di-<i>tert</i>-butyl(propan-2-yl)phosphane
sulfide-\k<i>S</i>]gold(III) chloroform-d monosilvate
;
_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                75.115(3)
_cell_angle_beta                 68.875(4)
_cell_angle_gamma                89.728(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6382(4)
_cell_length_b                   10.2787(3)
_cell_length_c                   11.8483(5)
_cell_measurement_reflns_used    35195
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      30.8701
_cell_measurement_theta_min      2.2716
_cell_volume                     1053.13(8)
_computing_cell_refinement
;
CrysAlisPro, Version 1.171.35.11 (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlisPro, Version 1.171.35.11 (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlisPro, Version 1.171.35.11 (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      101(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.935
_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  0.0375
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            76947
_diffrn_reflns_theta_full        30.000
_diffrn_reflns_theta_max         30.939
_diffrn_reflns_theta_min         2.276
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    7.912
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2020)
;
_exptl_crystal_colour            'dichroic red / orange'
_exptl_crystal_density_diffrn    2.031
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.021
_refine_diff_density_min         -0.949
_refine_ls_extinction_coef       0.00133(9)
_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
;
SHELXL-2019/3 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         6247
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0163
_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^)+(0.0135P)^2^+0.8433P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0327
_refine_ls_wR_factor_ref         0.0333
_reflns_number_gt                5976
_reflns_number_total             6247
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yz2051.cif
_cod_data_source_block           11aa
_cod_depositor_comments
'Adding full bibliography for 2023050--2023062.cif.'
_cod_database_code               2023054
_shelx_estimated_absorpt_t_min   0.383
_shelx_estimated_absorpt_t_max   0.693
_shelx_hkl_checksum              26543
_shelx_res_checksum              359