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_2022977
_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 (C12 H27 P Se)]'
_chemical_formula_moiety         'C12 H27 Au Br P Se'
_chemical_formula_sum            'C12 H27 Au Br P Se'
_chemical_formula_weight         558.14
_chemical_name_systematic
;
Bromido(tri-<i>tert</i>-butylphosphane selenide-\k<i>Se</i>)gold
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.0892(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   13.6959(3)
_cell_length_c                   14.6444(3)
_cell_measurement_reflns_used    15187
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.7995
_cell_measurement_theta_min      2.4498
_cell_volume                     1664.12(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)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.956
_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  0.0413
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_theta_full        30.000
_diffrn_reflns_theta_max         30.868
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_diffrn_source                   'fine-focus sealed tube'
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;
CrysAlisPro, Version 1.171.35.21 (Rigaku OD, 2020)
;
_exptl_crystal_colour            'pale orange'
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_exptl_crystal_description       block
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_exptl_crystal_size_min          0.1
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_refine_ls_number_reflns         5005
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0226
_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^)+(0.0129P)^2^+2.7511P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0418
_refine_ls_wR_factor_ref         0.0433
_reflns_number_gt                4493
_reflns_number_total             5005
_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        1664.11(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2022977
_cod_database_fobs_code          2022977
_shelx_estimated_absorpt_t_min   0.173
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