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_2022978
_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 I (C10 H23 P S)]'
_chemical_formula_moiety         'C10 H23 Au I P S'
_chemical_formula_sum            'C10 H23 Au I P S'
_chemical_formula_weight         530.18
_chemical_name_systematic
;
[(<i>tert</i>-Butyl)bis(propan-2-yl)phosphane sulfide-\k<i>S</i>]iodidogold
;
_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                 91.202(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6010(2)
_cell_length_b                   15.0435(3)
_cell_length_c                   11.7218(2)
_cell_measurement_reflns_used    18460
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.7945
_cell_measurement_theta_min      2.1985
_cell_volume                     1516.34(5)
_computing_cell_refinement
;
CrysAlisPro, Version 1.171.35.19 (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlisPro, Version 1.171.35.19 (Rigaku OD, 2020)
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CrysAlisPro, Version 1.171.35.19 (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)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.959
_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  0.0442
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            54148
_diffrn_reflns_theta_full        30.000
_diffrn_reflns_theta_max         30.863
_diffrn_reflns_theta_min         2.203
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    11.950
_exptl_absorpt_correction_T_max  1.00000
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CrysAlisPro, Version 1.171.35.19 (Rigaku OD, 2020)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.923
_refine_diff_density_min         -0.685
_refine_ls_extinction_coef       0.00148(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2019/3 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         4580
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0178
_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^)+(0.0088P)^2^+1.0273P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0316
_refine_ls_wR_factor_ref         0.0327
_reflns_number_gt                4213
_reflns_number_total             4580
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yz2044sup1.cif
_cod_data_source_block           2c
_cod_depositor_comments
'Adding full bibliography for 2022965--2022980.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2022978
_cod_database_fobs_code          2022978
_shelx_estimated_absorpt_t_min   0.154
_shelx_estimated_absorpt_t_max   0.267
_shelx_hkl_checksum              8174
_shelx_res_checksum              41209