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_2022966
_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 Cl (C11 H25 P S)]'
_chemical_formula_moiety         'C11 H25 Au Cl P S'
_chemical_formula_sum            'C11 H25 Au Cl P S'
_chemical_formula_weight         452.76
_chemical_name_systematic
;
[Bis(<i>tert</i>-butyl)(propan-2-yl)tripropylphosphane
sulfide-\k<i>S</i>]chloridogold
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
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_atom_sites_solution_secondary   difmap
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_cell_angle_gamma                90
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_cell_length_b                   8.1226(4)
_cell_length_c                   18.690(2)
_cell_measurement_reflns_used    12955
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.8072
_cell_measurement_theta_min      2.1761
_cell_volume                     3039.3(11)
_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)
;
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Bruker XP (Bruker, 1998)
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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 0.989
_diffrn_measured_fraction_theta_max 0.943
_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     0.0252
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
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_diffrn_reflns_theta_full        30.000
_diffrn_reflns_theta_max         30.876
_diffrn_reflns_theta_min         2.180
_diffrn_source                   'Enhance (Mo) X-ray Source'
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;
CrysAlisPro, Version 1.171.35.11 (Rigaku OD, 2020)
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       plate
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_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
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_refine_ls_number_reflns         4529
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0210
_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^)+(0.0157P)^2^+6.2005P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0430
_reflns_number_gt                4056
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_reflns_threshold_expression     'I > 2\s(I)'
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'Adding full bibliography for 2022965--2022980.cif.'
_cod_original_cell_volume        3039.0(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2022966
_cod_database_fobs_code          2022966
_shelx_estimated_absorpt_t_min   0.152
_shelx_estimated_absorpt_t_max   0.824
_shelx_hkl_checksum              4684
_shelx_res_checksum              18684