Crystal structures of sixteen phosphane chalcogenide complexes of gold(I) chloride, bromide and iodide.
Upmann, Daniel; Jones, Peter G.; Bockfeld, Dirk; Târcoveanu, Eliza; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 34–49; doi:10.1107/S2056989023010459

data_2022971
_publ_section_title
;
 Crystal structures of sixteen phosphane chalcogenide complexes of gold(I)
 chloride, bromide and iodide.
;
_journal_coeditor_code           YZ2044
_journal_issue                   'Pt 1'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              34
_journal_page_last               49
_journal_paper_doi               10.1107/S2056989023010459
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Au Br (C9 H21 P S)]'
_chemical_formula_moiety         'C9 H21 Au Br P S'
_chemical_formula_sum            'C9 H21 Au Br P S'
_chemical_formula_weight         469.16
_chemical_name_systematic
;
Bromido(tripropylphosphane sulfide-\k<i>S</i>)gold
;
_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
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_cell_angle_beta                 97.394(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1898(2)
_cell_length_b                   11.1421(3)
_cell_length_c                   15.3064(4)
_cell_measurement_reflns_used    13927
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.8169
_cell_measurement_theta_min      2.2629
_cell_volume                     1385.12(6)
_computing_cell_refinement
;
CrysAlisPro, Version 1.171.35.21 (Rigaku OD, 2020)
;
_computing_data_collection
;
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 (Bruker, 1998)
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SHELXL-2019/3 (Sheldrick, 2015)
;
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;
SHELXL-2019/3 (Sheldrick, 2015)
;
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;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.963
_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  0.0401
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_diffrn_reflns_limit_h_max       11
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_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_theta_max         30.886
_diffrn_reflns_theta_min         2.267
_diffrn_source                   'Enhance (Mo) X-ray Source'
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CrysAlisPro, Version 1.171.35.21 (Rigaku OD, 2020)
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_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
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;
SHELXL-2019/3 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.057
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         4194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0188
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0096P)^2^+0.8742P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0302
_refine_ls_wR_factor_ref         0.0318
_reflns_number_gt                3563
_reflns_number_total             4194
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 2022965--2022980.cif.'
_cod_original_cell_volume        1385.11(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2022971
_cod_database_fobs_code          2022971
_shelx_estimated_absorpt_t_min   0.268
_shelx_estimated_absorpt_t_max   0.493
_shelx_hkl_checksum              80897
_shelx_res_checksum              58051