#------------------------------------------------------------------------------
#$Date: 2024-04-27 04:56:53 +0300 (Sat, 27 Apr 2024) $
#$Revision: 291382 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/31/2023102.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2023102
loop_
_publ_author_name
'Upmann, Daniel'
'Bockfeld, Dirk'
'Jones, Peter G.'
'Târcoveanu, Eliza'
_publ_section_title
;
 Crystal structures of fourteen halochalcogenylphosphonium
 tetrahalogenidoaurates(III)
;
_journal_coeditor_code           YZ2053
_journal_issue                   5
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989024002780
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '(C9 H21 Br P S) [Au Br4]'
_chemical_formula_moiety         'C9 H21 Br P S +, Au Br4 -'
_chemical_formula_sum            'C9 H21 Au Br5 P S'
_chemical_formula_weight         788.80
_chemical_name_systematic
;
(Bromosulfanyl)tris(propan-2-yl)phosphonium
tetrabromidoaurate(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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                76.717(4)
_cell_angle_beta                 83.169(4)
_cell_angle_gamma                87.722(4)
_cell_formula_units_Z            2
_cell_length_a                   7.8543(4)
_cell_length_b                   8.0592(4)
_cell_length_c                   15.3505(7)
_cell_measurement_reflns_used    18583
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.7801
_cell_measurement_theta_min      2.5917
_cell_volume                     938.89(8)
_computing_cell_refinement
;
CrysAlisPro, Version 1.171.35.21 (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlisPro, Version 1.171.35.21 (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlisPro, Version 1.171.35.21 (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
Bruker XP, Version 5.1 (Bruker, 1998)
;
_computing_publication_material
;
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 0.993
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            54229
_diffrn_reflns_theta_full        30.000
_diffrn_reflns_theta_max         30.849
_diffrn_reflns_theta_min         2.597
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    18.651
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2015)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.790
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.418
_refine_diff_density_min         -1.151
_refine_ls_extinction_coef       0.00112(7)
_refine_ls_extinction_expression
'Fc^*^ = kFc[1 + 0.001 Fc²λ³/sin(2θ)]^-1/4^'
_refine_ls_extinction_method
;
SHELXL2019/3 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         5646
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0208
_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/[σ²(Fo²)+(0.0140P)²+1.1153P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0386
_refine_ls_wR_factor_ref         0.0400
_reflns_number_gt                5089
_reflns_number_total             5646
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            yz2053.cif
_cod_data_source_block           17b
_cod_database_code               2023102
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.118
_shelx_estimated_absorpt_t_max   0.456
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P P1 0.69771(9) 0.74853(9) 0.25622(5) 0.00958(13) Uani d 1 . .
S S1 0.88558(9) 0.55851(9) 0.28013(5) 0.01523(14) Uani d 1 . .
Br Br1 0.85534(4) 0.43166(4) 0.17064(2) 0.01714(6) Uani d 1 . .
C C1 0.7070(4) 0.8436(4) 0.35348(18) 0.0129(5) Uani d 1 . .
H H1 0.831259 0.859646 0.357245 0.015 Uiso calc 1 . .
C C2 0.4956(4) 0.6524(3) 0.24812(18) 0.0119(5) Uani d 1 . .
H H2 0.512417 0.609080 0.191623 0.014 Uiso calc 1 . .
C C3 0.7561(4) 0.9104(3) 0.15342(18) 0.0113(5) Uani d 1 . .
H H3 0.681871 1.012659 0.157636 0.014 Uiso calc 1 . .
C C11 0.6231(4) 1.0202(4) 0.3420(2) 0.0189(6) Uani d 1 . .
H H11A 0.500205 1.011195 0.338359 0.028 Uiso calc 1 . .
H H11B 0.675956 1.095104 0.286560 0.028 Uiso calc 1 . .
H H11C 0.639301 1.067813 0.393673 0.028 Uiso calc 1 . .
C C12 0.6375(4) 0.7254(4) 0.44330(19) 0.0182(6) Uani d 1 . .
H H12A 0.674091 0.766691 0.493334 0.027 Uiso calc 1 . .
H H12B 0.682260 0.609468 0.445424 0.027 Uiso calc 1 . .
H H12C 0.511981 0.724814 0.448393 0.027 Uiso calc 1 . .
C C21 0.4448(4) 0.4985(4) 0.3250(2) 0.0186(6) Uani d 1 . .
H H21A 0.409512 0.537193 0.380510 0.028 Uiso calc 1 . .
H H21B 0.542985 0.419964 0.333736 0.028 Uiso calc 1 . .
H H21C 0.349316 0.439793 0.309798 0.028 Uiso calc 1 . .
C C22 0.3521(4) 0.7878(4) 0.2357(2) 0.0172(6) Uani d 1 . .
H H22A 0.250375 0.738280 0.220752 0.026 Uiso calc 1 . .
H H22B 0.390742 0.884531 0.186696 0.026 Uiso calc 1 . .
H H22C 0.323445 0.826977 0.291591 0.026 Uiso calc 1 . .
C C31 0.9412(4) 0.9658(4) 0.14881(19) 0.0165(6) Uani d 1 . .
H H31A 1.019276 0.872793 0.138121 0.025 Uiso calc 1 . .
H H31B 0.959506 0.993536 0.205860 0.025 Uiso calc 1 . .
H H31C 0.963641 1.066466 0.099479 0.025 Uiso calc 1 . .
C C32 0.7224(4) 0.8589(4) 0.06692(19) 0.0178(6) Uani d 1 . .
H H32A 0.746424 0.955373 0.015331 0.027 Uiso calc 1 . .
H H32B 0.602194 0.826255 0.071665 0.027 Uiso calc 1 . .
H H32C 0.797026 0.762154 0.058485 0.027 Uiso calc 1 . .
Au Au1 0.500000 0.500000 0.000000 0.01133(4) Uani d 1 . .
Br Br2 0.76076(4) 0.33440(4) -0.01670(2) 0.01959(7) Uani d 1 . .
Br Br3 0.39092(4) 0.28650(4) 0.13213(2) 0.01803(7) Uani d 1 . .
Au Au2 1.000000 0.000000 0.500000 0.00940(4) Uani d 1 . .
Br Br4 1.11077(4) 0.13466(4) 0.34673(2) 0.01512(6) Uani d 1 . .
Br Br5 1.10194(4) -0.27647(4) 0.47679(2) 0.01735(6) Uani d 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 P1 C3 . . 109.37(13) ?
C2 P1 C1 . . 116.89(13) ?
C3 P1 C1 . . 108.56(13) ?
C2 P1 S1 . . 109.41(10) ?
C3 P1 S1 . . 112.29(10) ?
C1 P1 S1 . . 100.11(10) ?
P1 S1 Br1 . . 99.46(4) y
S1 Br1 Br2 . . 165.22(2) ?
C11 C1 C12 . . 111.3(2) ?
C11 C1 P1 . . 113.1(2) ?
C12 C1 P1 . . 112.9(2) ?
C11 C1 H1 . . 106.3 ?
C12 C1 H1 . . 106.3 ?
P1 C1 H1 . . 106.3 ?
C21 C2 C22 . . 112.2(2) ?
C21 C2 P1 . . 114.3(2) ?
C22 C2 P1 . . 110.73(19) ?
C21 C2 H2 . . 106.3 ?
C22 C2 H2 . . 106.3 ?
P1 C2 H2 . . 106.3 ?
C31 C3 C32 . . 111.6(2) ?
C31 C3 P1 . . 110.68(19) ?
C32 C3 P1 . . 114.0(2) ?
C31 C3 H3 . . 106.7 ?
C32 C3 H3 . . 106.7 ?
P1 C3 H3 . . 106.7 ?
C1 C11 H11A . . 109.5 ?
C1 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C1 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C1 C12 H12A . . 109.5 ?
C1 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C1 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C2 C21 H21A . . 109.5 ?
C2 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C2 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C2 C22 H22A . . 109.5 ?
C2 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C2 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C3 C31 H31A . . 109.5 ?
C3 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
C3 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
C3 C32 H32A . . 109.5 ?
C3 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C3 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
Br2 Au1 Br2 . 2_665 180.0 ?
Br2 Au1 Br3 . 2_665 89.288(11) ?
Br2 Au1 Br3 2_665 2_665 90.711(11) ?
Br2 Au1 Br3 . . 90.712(11) ?
Br2 Au1 Br3 2_665 . 89.289(11) ?
Br3 Au1 Br3 2_665 . 180.0 ?
Au1 Br2 Br1 . . 86.521(11) ?
Br4 Au2 Br4 2_756 . 180.0 ?
Br4 Au2 Br5 2_756 . 89.307(10) ?
Br4 Au2 Br5 . . 90.692(10) ?
Br4 Au2 Br5 2_756 2_756 90.693(10) ?
Br4 Au2 Br5 . 2_756 89.308(10) ?
Br5 Au2 Br5 . 2_756 180.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1 C2 . 1.823(3) ?
P1 C3 . 1.825(3) ?
P1 C1 . 1.837(3) ?
P1 S1 . 2.0852(10) y
S1 Br1 . 2.1977(8) y
Br1 Br2 . 3.3206(5) ?
C1 C11 . 1.527(4) ?
C1 C12 . 1.538(4) ?
C1 H1 . 1.0000 ?
C2 C21 . 1.531(4) ?
C2 C22 . 1.535(4) ?
C2 H2 . 1.0000 ?
C3 C31 . 1.526(4) ?
C3 C32 . 1.533(4) ?
C3 H3 . 1.0000 ?
C11 H11A . 0.9800 ?
C11 H11B . 0.9800 ?
C11 H11C . 0.9800 ?
C12 H12A . 0.9800 ?
C12 H12B . 0.9800 ?
C12 H12C . 0.9800 ?
C21 H21A . 0.9800 ?
C21 H21B . 0.9800 ?
C21 H21C . 0.9800 ?
C22 H22A . 0.9800 ?
C22 H22B . 0.9800 ?
C22 H22C . 0.9800 ?
C31 H31A . 0.9800 ?
C31 H31B . 0.9800 ?
C31 H31C . 0.9800 ?
C32 H32A . 0.9800 ?
C32 H32B . 0.9800 ?
C32 H32C . 0.9800 ?
Au1 Br2 . 2.4201(3) y
Au1 Br2 2_665 2.4201(3) ?
Au1 Br3 2_665 2.4307(3) ?
Au1 Br3 . 2.4308(3) y
Au2 Br4 2_756 2.4259(3) ?
Au2 Br4 . 2.4259(3) y
Au2 Br5 . 2.4265(3) y
Au2 Br5 2_756 2.4265(3) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C21 H21B Br1 . 0.98 3.28 3.864(3) 120.1 yes
C3 H3 Br2 1_565 1.00 3.29 3.792(3) 113.0 yes
C31 H31C Br2 1_565 0.98 3.00 3.787(3) 137.9 yes
C32 H32A Br2 1_565 0.98 2.98 3.763(3) 137.2 yes
C1 H1 Br4 1_565 1.00 3.15 3.997(3) 143.8 yes
C21 H21C Br4 1_455 0.98 3.06 3.943(3) 150.8 yes
C31 H31B Br4 1_565 0.98 3.04 3.983(3) 162.4 yes
C1 H1 Br5 1_565 1.00 2.98 3.802(3) 139.7 yes
C22 H22C Br5 1_465 0.98 3.11 3.911(3) 140.3 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C2 P1 S1 Br1 . . . . 51.56(10) ?
C3 P1 S1 Br1 . . . . -70.07(10) ?
C1 P1 S1 Br1 . . . . 174.93(9) y
P1 S1 Br1 Br2 . . . . 19.42(11) ?
C2 P1 C1 C11 . . . . -79.3(2) ?
C3 P1 C1 C11 . . . . 44.9(2) ?
S1 P1 C1 C11 . . . . 162.73(19) ?
C2 P1 C1 C12 . . . . 48.3(3) ?
C3 P1 C1 C12 . . . . 172.5(2) ?
S1 P1 C1 C12 . . . . -69.7(2) ?
C3 P1 C2 C21 . . . . 172.4(2) ?
C1 P1 C2 C21 . . . . -63.8(2) ?
S1 P1 C2 C21 . . . . 49.0(2) ?
C3 P1 C2 C22 . . . . -59.7(2) ?
C1 P1 C2 C22 . . . . 64.1(2) ?
S1 P1 C2 C22 . . . . 176.91(17) ?
C2 P1 C3 C31 . . . . -167.66(19) ?
C1 P1 C3 C31 . . . . 63.7(2) ?
S1 P1 C3 C31 . . . . -46.0(2) ?
C2 P1 C3 C32 . . . . -40.9(2) ?
C1 P1 C3 C32 . . . . -169.5(2) ?
S1 P1 C3 C32 . . . . 80.8(2) ?
