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_2023062
_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 Br3 (C11 H25 P Se)]'
_chemical_formula_moiety         'C11 H25 Au Br3 P Se'
_chemical_formula_sum            'C11 H25 Au Br3 P Se'
_chemical_formula_weight         703.93
_chemical_name_systematic
;
Tribromido[di-<i>tert</i>-butyl(propan-2-yl)phosphane
selenide-\k<i>S</i>]gold(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
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                77.475(6)
_cell_angle_beta                 69.764(6)
_cell_angle_gamma                72.601(6)
_cell_formula_units_Z            2
_cell_length_a                   8.6000(5)
_cell_length_b                   10.2045(7)
_cell_length_c                   11.5987(7)
_cell_measurement_reflns_used    9711
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.7432
_cell_measurement_theta_min      2.5980
_cell_volume                     904.02(11)
_computing_cell_refinement
;
CrysAlisPro, Version 1.171.35.21 (Rigaku OD, 2020)
;
_computing_data_collection
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CrysAlisPro, Version 1.171.35.21 (Rigaku OD, 2020)
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CrysAlisPro, Version 1.171.35.21 (Rigaku OD, 2020)
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Bruker XP, Version 5.1 (Bruker, 1998)
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SHELXL-2019/3 (Sheldrick, 2015)
;
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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 0.977
_diffrn_measured_fraction_theta_max 0.930
_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  0.0330
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_limit_h_max       12
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_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25566
_diffrn_reflns_theta_full        30.000
_diffrn_reflns_theta_max         30.812
_diffrn_reflns_theta_min         2.603
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    16.850
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37612
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;
(CrysAlisPro; Rigaku OD, 2020)
;
_exptl_crystal_colour            'dichroic black / orange'
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_exptl_crystal_description       lath
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.039
_refine_diff_density_min         -0.800
_refine_ls_extinction_coef       0.00115(6)
_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   1.049
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_refine_ls_number_reflns         5282
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0196
_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^)+(0.0110P)^2^+0.1908P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0346
_refine_ls_wR_factor_ref         0.0360
_reflns_number_gt                4719
_reflns_number_total             5282
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           15b
_cod_depositor_comments
'Adding full bibliography for 2023050--2023062.cif.'
_cod_database_code               2023062
_shelx_estimated_absorpt_t_min   0.134
_shelx_estimated_absorpt_t_max   0.552
_shelx_hkl_checksum              15383
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