#------------------------------------------------------------------------------
#$Date: 2024-04-27 04:56:53 +0300 (Sat, 27 Apr 2024) $
#$Revision: 291382 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/31/2023106.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_2023106
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 Se) [Au Br4]'
_chemical_formula_moiety         'C9 H21 Br P Se +, Au Br4 -'
_chemical_formula_sum            'C9 H21 Au Br5 P Se'
_chemical_formula_weight         835.70
_chemical_name_systematic
;
(Bromoselanyl)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                76.817(5)
_cell_angle_beta                 82.668(5)
_cell_angle_gamma                87.728(4)
_cell_formula_units_Z            2
_cell_length_a                   7.9212(4)
_cell_length_b                   8.0606(4)
_cell_length_c                   15.2911(8)
_cell_measurement_reflns_used    16838
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.8426
_cell_measurement_theta_min      2.5874
_cell_volume                     942.77(9)
_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 0.992
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0315
_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       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            69642
_diffrn_reflns_theta_full        30.000
_diffrn_reflns_theta_max         30.912
_diffrn_reflns_theta_min         2.593
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    20.394
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2015)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.944
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.534
_refine_diff_density_min         -1.013
_refine_ls_extinction_coef       0.00116(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   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         5661
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0244
_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)+(0.0173P)²+0.8539P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0423
_refine_ls_wR_factor_ref         0.0447
_reflns_number_gt                4881
_reflns_number_total             5661
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            yz2053.cif
_cod_data_source_block           21b
_cod_original_cell_volume        942.78(9)
_cod_database_code               2023106
_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   0.235
_shelx_estimated_absorpt_t_max   0.429
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 0.69684(11) 0.75293(10) 0.25729(6) 0.01015(16) Uani d 1 . .
Se Se1 0.89396(4) 0.54763(4) 0.28517(2) 0.01562(8) Uani d 1 . .
Br Br1 0.85395(5) 0.42244(4) 0.16722(2) 0.01794(8) Uani d 1 . .
C C1 0.7009(4) 0.8501(4) 0.3543(2) 0.0149(7) Uani d 1 . .
H H1 0.823646 0.866198 0.358989 0.018 Uiso calc 1 . .
C C2 0.4967(4) 0.6579(4) 0.2481(2) 0.0124(6) Uani d 1 . .
H H2 0.515433 0.614546 0.191261 0.015 Uiso calc 1 . .
C C3 0.7589(4) 0.9128(4) 0.1533(2) 0.0124(6) Uani d 1 . .
H H3 0.684416 1.015095 0.156099 0.015 Uiso calc 1 . .
C C11 0.6179(5) 1.0273(4) 0.3422(3) 0.0203(8) Uani d 1 . .
H H11A 0.496182 1.018268 0.338242 0.031 Uiso calc 1 . .
H H11B 0.671710 1.101572 0.286496 0.031 Uiso calc 1 . .
H H11C 0.632581 1.075411 0.394026 0.031 Uiso calc 1 . .
C C12 0.6281(5) 0.7327(5) 0.4448(2) 0.0199(7) Uani d 1 . .
H H12A 0.662665 0.774416 0.495204 0.030 Uiso calc 1 . .
H H12B 0.671987 0.616491 0.447476 0.030 Uiso calc 1 . .
H H12C 0.503620 0.732766 0.449240 0.030 Uiso calc 1 . .
C C21 0.4418(5) 0.5047(4) 0.3243(3) 0.0187(7) Uani d 1 . .
H H21A 0.404408 0.543359 0.380078 0.028 Uiso calc 1 . .
H H21B 0.538022 0.425173 0.333956 0.028 Uiso calc 1 . .
H H21C 0.347723 0.447235 0.307976 0.028 Uiso calc 1 . .
C C22 0.3559(5) 0.7941(4) 0.2344(3) 0.0189(7) Uani d 1 . .
H H22A 0.253104 0.743321 0.222620 0.028 Uiso calc 1 . .
H H22B 0.393905 0.886888 0.182871 0.028 Uiso calc 1 . .
H H22C 0.330599 0.839065 0.289114 0.028 Uiso calc 1 . .
C C31 0.9421(4) 0.9693(4) 0.1496(2) 0.0164(7) Uani d 1 . .
H H31A 1.020134 0.873840 0.143993 0.025 Uiso calc 1 . .
H H31B 0.955442 1.005973 0.205176 0.025 Uiso calc 1 . .
H H31C 0.968212 1.064298 0.097271 0.025 Uiso calc 1 . .
C C32 0.7299(5) 0.8572(4) 0.0675(2) 0.0181(7) Uani d 1 . .
H H32A 0.754886 0.952060 0.014995 0.027 Uiso calc 1 . .
H H32B 0.611020 0.823421 0.071968 0.027 Uiso calc 1 . .
H H32C 0.805043 0.760364 0.060500 0.027 Uiso calc 1 . .
Au Au1 0.500000 0.500000 0.000000 0.01216(5) Uani d 1 . .
Br Br2 0.75282(5) 0.32913(4) -0.02174(2) 0.02058(8) Uani d 1 . .
Br Br3 0.39035(5) 0.28624(4) 0.13212(2) 0.01930(8) Uani d 1 . .
Au Au2 1.000000 0.000000 0.500000 0.01012(5) Uani d 1 . .
Br Br4 1.11176(4) 0.13772(4) 0.34673(2) 0.01553(7) Uani d 1 . .
Br Br5 1.08990(5) -0.27636(4) 0.47199(2) 0.01712(8) 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'
Se Se -0.0929 2.2259 '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 . . 109.07(16) ?
C2 P1 C1 . . 116.58(16) ?
C3 P1 C1 . . 108.74(15) ?
C2 P1 Se1 . . 109.29(10) ?
C3 P1 Se1 . . 112.43(11) ?
C1 P1 Se1 . . 100.60(11) ?
P1 Se1 Br1 . . 96.32(3) y
Se1 Br1 Br2 . . 166.590(17) ?
C11 C1 C12 . . 111.0(3) ?
C11 C1 P1 . . 113.7(2) ?
C12 C1 P1 . . 112.8(2) ?
C11 C1 H1 . . 106.2 ?
C12 C1 H1 . . 106.2 ?
P1 C1 H1 . . 106.2 ?
C21 C2 C22 . . 112.1(3) ?
C21 C2 P1 . . 114.8(2) ?
C22 C2 P1 . . 110.6(2) ?
C21 C2 H2 . . 106.2 ?
C22 C2 H2 . . 106.2 ?
P1 C2 H2 . . 106.2 ?
C32 C3 C31 . . 111.8(3) ?
C32 C3 P1 . . 113.5(2) ?
C31 C3 P1 . . 110.8(2) ?
C32 C3 H3 . . 106.8 ?
C31 C3 H3 . . 106.8 ?
P1 C3 H3 . . 106.8 ?
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 . 89.238(13) ?
Br2 Au1 Br3 . . 90.763(13) ?
Br2 Au1 Br3 2_665 2_665 90.762(13) ?
Br2 Au1 Br3 . 2_665 89.237(13) ?
Br3 Au1 Br3 . 2_665 180.0 ?
Au1 Br2 Br1 . . 85.485(12) ?
Br4 Au2 Br4 . 2_756 180.000(16) ?
Br4 Au2 Br5 . . 90.629(12) ?
Br4 Au2 Br5 2_756 . 89.371(12) ?
Br4 Au2 Br5 . 2_756 89.372(12) ?
Br4 Au2 Br5 2_756 2_756 90.628(12) ?
Br5 Au2 Br5 . 2_756 179.999(17) ?
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 . 1.829(3) ?
P1 C1 . 1.832(3) ?
P1 Se1 . 2.2364(9) y
Se1 Br1 . 2.3179(5) y
Br1 Br2 . 3.3445(6) ?
C1 C11 . 1.530(4) ?
C1 C12 . 1.545(5) ?
C1 H1 . 1.0000 ?
C2 C21 . 1.527(5) ?
C2 C22 . 1.533(4) ?
C2 H2 . 1.0000 ?
C3 C32 . 1.526(5) ?
C3 C31 . 1.529(5) ?
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_665 2.4162(4) ?
Au1 Br2 . 2.4162(4) y
Au1 Br3 . 2.4264(4) y
Au1 Br3 2_665 2.4264(4) ?
Au2 Br4 . 2.4230(4) y
Au2 Br4 2_756 2.4230(4) ?
Au2 Br5 . 2.4258(3) y
Au2 Br5 2_756 2.4258(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 3.34 3.927(4) 120.3 yes
C3 H3 Br2 1_565 1.00 3.27 3.788(3) 114.0 yes
C31 H31C Br2 1_565 0.98 3.08 3.836(3) 134.6 yes
C32 H32A Br2 1_565 0.98 2.96 3.740(3) 137.2 yes
C1 H1 Br4 1_565 1.00 3.18 4.045(3) 145.2 yes
C21 H21C Br4 1_455 0.98 3.08 3.953(3) 149.2 yes
C31 H31B Br4 1_565 0.98 3.03 3.972(4) 161.6 yes
C1 H1 Br5 1_565 1.00 2.93 3.756(4) 140.4 yes
C22 H22C Br5 1_465 0.98 3.15 3.893(4) 133.9 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 Se1 Br1 . . . . 51.37(12) ?
C3 P1 Se1 Br1 . . . . -69.89(12) ?
C1 P1 Se1 Br1 . . . . 174.59(11) y
C2 P1 C1 C11 . . . . -78.8(3) ?
C3 P1 C1 C11 . . . . 44.9(3) ?
Se1 P1 C1 C11 . . . . 163.2(2) ?
C2 P1 C1 C12 . . . . 48.8(3) ?
C3 P1 C1 C12 . . . . 172.6(2) ?
Se1 P1 C1 C12 . . . . -69.2(3) ?
C3 P1 C2 C21 . . . . 171.8(2) ?
C1 P1 C2 C21 . . . . -64.6(3) ?
Se1 P1 C2 C21 . . . . 48.5(3) ?
C3 P1 C2 C22 . . . . -60.0(3) ?
C1 P1 C2 C22 . . . . 63.6(3) ?
Se1 P1 C2 C22 . . . . 176.7(2) ?
C2 P1 C3 C32 . . . . -41.5(3) ?
C1 P1 C3 C32 . . . . -169.6(2) ?
Se1 P1 C3 C32 . . . . 79.9(3) ?
C2 P1 C3 C31 . . . . -168.3(2) ?
C1 P1 C3 C31 . . . . 63.6(3) ?
Se1 P1 C3 C31 . . . . -46.9(2) ?
