#------------------------------------------------------------------------------
#$Date: 2024-05-06 07:23:16 +0300 (Mon, 06 May 2024) $
#$Revision: 291733 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/30/2023061.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_2023061
loop_
_publ_author_name
'Upmann, Daniel'
'Bockfeld, Dirk'
'Jones, Peter G.'
'Târcoveanu, Eliza'
_publ_section_title
;
 Crystal structures of ten phosphane chalcogenide complexes of gold(III)
 chloride and bromide.
;
_journal_coeditor_code           YZ2051
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              355
_journal_page_last               369
_journal_paper_doi               10.1107/S2056989024002032
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Au Br3 (C9 H21 P Se)]'
_chemical_formula_moiety         'C9 H21 Au Br3 P Se'
_chemical_formula_sum            'C9 H21 Au Br3 P Se'
_chemical_formula_weight         675.88
_chemical_name_systematic
;
Tribromido(tripropan-2-ylphosphane selenide-κS)gold(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                94.419(3)
_cell_angle_beta                 105.612(3)
_cell_angle_gamma                110.113(3)
_cell_formula_units_Z            2
_cell_length_a                   8.3928(2)
_cell_length_b                   10.1417(4)
_cell_length_c                   10.7567(4)
_cell_measurement_reflns_used    15280
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.8929
_cell_measurement_theta_min      2.1728
_cell_volume                     813.34(5)
_computing_cell_refinement
;
CrysAlisPro, Version 1.171.35.21 (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlisPro, Version 1.171.35.21 (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlisPro, Version 1.171.35.21 (Rigaku OD, 2020)
;
_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 0.986
_diffrn_measured_fraction_theta_max 0.932
_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  0.0587
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            44535
_diffrn_reflns_theta_full        30.000
_diffrn_reflns_theta_max         30.962
_diffrn_reflns_theta_min         2.177
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    18.722
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2020)
;
_exptl_crystal_colour            'dichroic pale brown / black'
_exptl_crystal_density_diffrn    2.760
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.428
_refine_diff_density_min         -1.488
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         4825
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0275
_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)+(0.0378P)²+1.6418P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0740
_reflns_number_gt                4278
_reflns_number_total             4825
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            yz2051.cif
_cod_data_source_block           13b
_cod_depositor_comments
'Adding full bibliography for 2023050--2023062.cif.'
_cod_original_cell_volume        813.33(5)
_cod_database_code               2023061
_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   0.835
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
Au Au1 0.69422(2) 0.57788(2) 0.18566(2) 0.01164(6) Uani d 1 . .
Br Br1 0.83155(6) 0.83965(5) 0.25275(5) 0.02209(10) Uani d 1 . .
Br Br3 0.40852(5) 0.58195(4) 0.19223(4) 0.01647(9) Uani d 1 . .
Br Br2 0.97546(5) 0.57176(5) 0.17238(5) 0.02254(10) Uani d 1 . .
P P1 0.48156(13) 0.21791(11) 0.26640(10) 0.01046(19) Uani d 1 . .
Se Se1 0.56222(5) 0.31839(4) 0.10650(4) 0.01349(9) Uani d 1 . .
C C1 0.4341(5) 0.0298(4) 0.2060(4) 0.0144(8) Uani d 1 . .
H H1 0.544743 0.026681 0.189699 0.017 Uiso calc 1 . .
C C2 0.2956(5) 0.2543(4) 0.2980(4) 0.0131(7) Uani d 1 . .
H H2 0.338155 0.360716 0.321681 0.016 Uiso calc 1 . .
C C3 0.6650(5) 0.2762(4) 0.4225(4) 0.0122(7) Uani d 1 . .
H H3 0.619362 0.219320 0.486244 0.015 Uiso calc 1 . .
C C11 0.3991(7) -0.0633(5) 0.3087(5) 0.0241(10) Uani d 1 . .
H H11A 0.289038 -0.065939 0.325605 0.036 Uiso calc 1 . .
H H11B 0.499672 -0.022943 0.390446 0.036 Uiso calc 1 . .
H H11C 0.386077 -0.160493 0.275910 0.036 Uiso calc 1 . .
C C12 0.2817(7) -0.0355(5) 0.0745(5) 0.0288(11) Uani d 1 . .
H H12A 0.278900 -0.128698 0.039686 0.043 Uiso calc 1 . .
H H12B 0.301865 0.028362 0.011491 0.043 Uiso calc 1 . .
H H12C 0.167277 -0.047530 0.088602 0.043 Uiso calc 1 . .
C C21 0.1296(5) 0.2087(5) 0.1770(4) 0.0176(8) Uani d 1 . .
H H21A 0.064233 0.105155 0.162763 0.026 Uiso calc 1 . .
H H21B 0.165974 0.233390 0.099863 0.026 Uiso calc 1 . .
H H21C 0.052253 0.258177 0.190817 0.026 Uiso calc 1 . .
C C22 0.2491(5) 0.1964(5) 0.4180(4) 0.0170(8) Uani d 1 . .
H H22A 0.159561 0.229361 0.436607 0.025 Uiso calc 1 . .
H H22B 0.357276 0.231354 0.494636 0.025 Uiso calc 1 . .
H H22C 0.200989 0.091614 0.398734 0.025 Uiso calc 1 . .
C C31 0.8257(6) 0.2440(5) 0.4101(5) 0.0224(9) Uani d 1 . .
H H31A 0.871399 0.294863 0.345388 0.034 Uiso calc 1 . .
H H31B 0.789032 0.140919 0.381437 0.034 Uiso calc 1 . .
H H31C 0.919803 0.275568 0.495506 0.034 Uiso calc 1 . .
C C32 0.7203(6) 0.4337(5) 0.4804(4) 0.0178(8) Uani d 1 . .
H H32A 0.803324 0.455971 0.569887 0.027 Uiso calc 1 . .
H H32B 0.613970 0.452440 0.482590 0.027 Uiso calc 1 . .
H H32C 0.778982 0.493540 0.425864 0.027 Uiso calc 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
Br2 Au1 Br3 . . 178.373(15) y
Br2 Au1 Se1 . . 87.616(16) y
Br3 Au1 Se1 . . 91.709(14) y
Br2 Au1 Br1 . . 90.566(17) y
Br3 Au1 Br1 . . 90.031(16) y
Se1 Au1 Br1 . . 176.522(15) y
C2 P1 C1 . . 115.50(19) y
C2 P1 C3 . . 107.15(18) y
C1 P1 C3 . . 107.53(19) y
C2 P1 Se1 . . 112.81(14) y
C1 P1 Se1 . . 101.08(14) y
C3 P1 Se1 . . 112.75(13) y
P1 Se1 Au1 . . 107.24(3) y
C11 C1 C12 . . 110.4(4) ?
C11 C1 P1 . . 112.1(3) ?
C12 C1 P1 . . 113.9(3) ?
C11 C1 H1 . . 106.6 ?
C12 C1 H1 . . 106.6 ?
P1 C1 H1 . . 106.6 ?
C21 C2 C22 . . 111.7(3) ?
C21 C2 P1 . . 113.5(3) ?
C22 C2 P1 . . 113.3(3) ?
C21 C2 H2 . . 105.8 ?
C22 C2 H2 . . 105.8 ?
P1 C2 H2 . . 105.8 ?
C32 C3 C31 . . 111.2(3) ?
C32 C3 P1 . . 112.2(3) ?
C31 C3 P1 . . 112.0(3) ?
C32 C3 H3 . . 107.0 ?
C31 C3 H3 . . 107.0 ?
P1 C3 H3 . . 107.0 ?
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 ?
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
Au1 Br2 . 2.4241(4) y
Au1 Br3 . 2.4321(4) y
Au1 Se1 . 2.4535(4) y
Au1 Br1 . 2.4597(5) y
P1 C2 . 1.831(4) y
P1 C1 . 1.835(4) y
P1 C3 . 1.835(4) y
P1 Se1 . 2.2085(11) y
C1 C11 . 1.531(6) ?
C1 C12 . 1.541(6) ?
C1 H1 . 1.0000 ?
C2 C21 . 1.529(5) ?
C2 C22 . 1.547(6) ?
C2 H2 . 1.0000 ?
C3 C32 . 1.528(6) ?
C3 C31 . 1.529(6) ?
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 ?
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
C32 H32C Au1 . 0.98 2.77 3.578(5) 139.9 yes
C12 H12B Se1 . 0.98 2.90 3.479(5) 119.1 yes
C2 H2 Br3 . 1.00 2.71 3.497(4) 136.0 yes
C11 H11C Br3 1_545 0.98 2.78 3.752(5) 170.8 yes
C32 H32A Br2 2_766 0.98 2.99 3.933(4) 162.6 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 Au1 . . . . 67.97(14) y
C1 P1 Se1 Au1 . . . . -168.10(13) y
C3 P1 Se1 Au1 . . . . -53.58(15) y
Br2 Au1 Se1 P1 . . . . 114.96(3) y
Br3 Au1 Se1 P1 . . . . -66.53(3) y
C2 P1 C1 C11 . . . . -65.9(4) ?
C3 P1 C1 C11 . . . . 53.7(4) ?
Se1 P1 C1 C11 . . . . 172.0(3) ?
C2 P1 C1 C12 . . . . 60.4(4) ?
C3 P1 C1 C12 . . . . 179.9(3) ?
Se1 P1 C1 C12 . . . . -61.7(3) ?
C1 P1 C2 C21 . . . . -59.1(4) ?
C3 P1 C2 C21 . . . . -178.9(3) ?
Se1 P1 C2 C21 . . . . 56.5(3) ?
C1 P1 C2 C22 . . . . 69.7(3) ?
C3 P1 C2 C22 . . . . -50.1(3) ?
Se1 P1 C2 C22 . . . . -174.7(2) ?
C2 P1 C3 C32 . . . . -57.0(3) ?
C1 P1 C3 C32 . . . . 178.3(3) ?
Se1 P1 C3 C32 . . . . 67.7(3) ?
C2 P1 C3 C31 . . . . 177.1(3) ?
C1 P1 C3 C31 . . . . 52.3(4) ?
Se1 P1 C3 C31 . . . . -58.2(3) ?
