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_2023051
_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 (C10 H23 P S)]'
_chemical_formula_moiety         'C10 H23 Au Cl3 P S'
_chemical_formula_sum            'C10 H23 Au Cl3 P S'
_chemical_formula_weight         509.63
_chemical_name_systematic
;
(<i>tert</i>-Butyldipropan-2-ylphosphane sulfide-\k<i>S</i>)trichloridogold(III)
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 94.525(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4533(2)
_cell_length_b                   17.0563(4)
_cell_length_c                   11.4826(3)
_cell_measurement_reflns_used    16512
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.7885
_cell_measurement_theta_min      2.1384
_cell_volume                     1650.42(7)
_computing_cell_refinement
;
CrysAlisPro, Version 1.171.35.11 (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlisPro, Version 1.171.35.11 (Rigaku OD, 2020)
;
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;
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      100(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.934
_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  0.0400
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_theta_full        30.000
_diffrn_reflns_theta_max         30.857
_diffrn_reflns_theta_min         2.388
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    9.599
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_exptl_absorpt_correction_T_min  0.19206
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_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2020)
;
_exptl_crystal_colour            'dichroic red / orange'
_exptl_crystal_density_diffrn    2.051
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
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_refine_diff_density_min         -1.414
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0210
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0188P)^2^+1.7957P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0442
_refine_ls_wR_factor_ref         0.0456
_reflns_number_gt                4483
_reflns_number_total             4863
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yz2051.cif
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_cod_depositor_comments
'Adding full bibliography for 2023050--2023062.cif.'
_cod_original_cell_volume        1650.43(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2023051
_shelx_estimated_absorpt_t_min   0.161
_shelx_estimated_absorpt_t_max   0.831
_shelx_hkl_checksum              63791
_shelx_res_checksum              14168