#------------------------------------------------------------------------------
#$Date: 2024-05-06 07:23:16 +0300 (Mon, 06 May 2024) $
#$Revision: 291733 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/30/2023062.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_2023062
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 (C11 H25 P Se)]'
_chemical_formula_moiety         'C11 H25 Au Br3 P Se'
_chemical_formula_sum            'C11 H25 Au Br3 P Se'
_chemical_formula_weight         703.93
_chemical_name_systematic
;
Tribromido[di-tert-butyl(propan-2-yl)phosphane
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
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                77.475(6)
_cell_angle_beta                 69.764(6)
_cell_angle_gamma                72.601(6)
_cell_formula_units_Z            2
_cell_length_a                   8.6000(5)
_cell_length_b                   10.2045(7)
_cell_length_c                   11.5987(7)
_cell_measurement_reflns_used    9711
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.7432
_cell_measurement_theta_min      2.5980
_cell_volume                     904.02(11)
_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 0.977
_diffrn_measured_fraction_theta_max 0.930
_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  0.0330
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25566
_diffrn_reflns_theta_full        30.000
_diffrn_reflns_theta_max         30.812
_diffrn_reflns_theta_min         2.603
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    16.850
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2020)
;
_exptl_crystal_colour            'dichroic black / orange'
_exptl_crystal_density_diffrn    2.586
_exptl_crystal_description       lath
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.039
_refine_diff_density_min         -0.800
_refine_ls_extinction_coef       0.00115(6)
_refine_ls_extinction_expression
'Fc^*^ = kFc[1 + 0.001 Fc²λ³/sin(2θ)]^-1/4^'
_refine_ls_extinction_method
;
SHELXL-2019/3 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         5282
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0196
_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)+(0.0110P)²+0.1908P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0346
_refine_ls_wR_factor_ref         0.0360
_reflns_number_gt                4719
_reflns_number_total             5282
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            yz2051.cif
_cod_data_source_block           15b
_cod_depositor_comments
'Adding full bibliography for 2023050--2023062.cif.'
_cod_database_code               2023062
_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   0.134
_shelx_estimated_absorpt_t_max   0.552
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 0.47180(2) 0.35576(2) 0.23406(2) 0.01020(3) Uani d 1 . .
Br Br1 0.53346(3) 0.12201(3) 0.34571(2) 0.01753(6) Uani d 1 . .
Br Br2 0.75742(3) 0.37440(3) 0.20826(2) 0.01554(6) Uani d 1 . .
Br Br3 0.19859(3) 0.32636(3) 0.24007(3) 0.01777(6) Uani d 1 . .
P P1 0.21219(8) 0.73040(7) 0.24676(6) 0.00837(12) Uani d 1 . .
Se Se1 0.42295(3) 0.59094(3) 0.12166(2) 0.01100(5) Uani d 1 . .
C C1 0.2529(3) 0.7103(3) 0.3998(2) 0.0105(5) Uani d 1 . .
C C2 0.2206(3) 0.9043(3) 0.1533(2) 0.0121(5) Uani d 1 . .
C C3 0.0086(3) 0.6854(3) 0.2742(2) 0.0120(5) Uani d 1 . .
H H3 0.028316 0.585158 0.308624 0.014 Uiso calc 1 . .
C C11 0.1482(3) 0.8360(3) 0.4709(2) 0.0144(5) Uani d 1 . .
H H11A 0.185931 0.919044 0.424127 0.022 Uiso calc 1 . .
H H11B 0.165555 0.818824 0.552543 0.022 Uiso calc 1 . .
H H11C 0.026587 0.849945 0.481054 0.022 Uiso calc 1 . .
C C12 0.4427(3) 0.6939(3) 0.3826(2) 0.0145(5) Uani d 1 . .
H H12A 0.511328 0.612298 0.340854 0.022 Uiso calc 1 . .
H H12B 0.459941 0.682562 0.463805 0.022 Uiso calc 1 . .
H H12C 0.478089 0.776527 0.332290 0.022 Uiso calc 1 . .
C C13 0.2029(3) 0.5779(3) 0.4767(2) 0.0138(5) Uani d 1 . .
H H13A 0.234962 0.558998 0.553047 0.021 Uiso calc 1 . .
H H13B 0.262708 0.499890 0.428497 0.021 Uiso calc 1 . .
H H13C 0.079221 0.590537 0.497531 0.021 Uiso calc 1 . .
C C21 0.2509(3) 0.8956(3) 0.0155(2) 0.0152(5) Uani d 1 . .
H H21A 0.365047 0.836963 -0.018616 0.023 Uiso calc 1 . .
H H21B 0.242429 0.988685 -0.030855 0.023 Uiso calc 1 . .
H H21C 0.164595 0.855704 0.008515 0.023 Uiso calc 1 . .
C C22 0.0512(3) 1.0113(3) 0.2003(2) 0.0159(5) Uani d 1 . .
H H22A 0.060599 1.102954 0.154970 0.024 Uiso calc 1 . .
H H22B 0.026812 1.013658 0.288936 0.024 Uiso calc 1 . .
H H22C -0.041513 0.985354 0.186872 0.024 Uiso calc 1 . .
C C23 0.3687(3) 0.9527(3) 0.1604(2) 0.0152(5) Uani d 1 . .
H H23A 0.376770 1.040134 0.106096 0.023 Uiso calc 1 . .
H H23B 0.475735 0.882506 0.133773 0.023 Uiso calc 1 . .
H H23C 0.348598 0.966518 0.245897 0.023 Uiso calc 1 . .
C C31 -0.0347(3) 0.6930(3) 0.1546(2) 0.0181(6) Uani d 1 . .
H H31A -0.073019 0.790210 0.122437 0.027 Uiso calc 1 . .
H H31B -0.125850 0.645820 0.172381 0.027 Uiso calc 1 . .
H H31C 0.067180 0.647990 0.092845 0.027 Uiso calc 1 . .
C C32 -0.1478(3) 0.7586(3) 0.3717(2) 0.0179(6) Uani d 1 . .
H H32A -0.246013 0.722341 0.382432 0.027 Uiso calc 1 . .
H H32B -0.174112 0.858328 0.344102 0.027 Uiso calc 1 . .
H H32C -0.122923 0.741852 0.450686 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 . . 174.078(10) y
Br2 Au1 Br1 . . 90.066(11) y
Br3 Au1 Br1 . . 89.729(12) y
Br2 Au1 Se1 . . 87.317(11) y
Br3 Au1 Se1 . . 92.892(11) y
Br1 Au1 Se1 . . 177.377(9) y
C3 P1 C2 . . 112.60(11) y
C3 P1 C1 . . 108.84(11) y
C2 P1 C1 . . 114.02(11) y
C3 P1 Se1 . . 109.35(9) y
C2 P1 Se1 . . 101.46(8) y
C1 P1 Se1 . . 110.34(8) y
P1 Se1 Au1 . . 108.81(2) y
C12 C1 C13 . . 108.1(2) ?
C12 C1 C11 . . 108.1(2) ?
C13 C1 C11 . . 109.8(2) ?
C12 C1 P1 . . 111.46(16) ?
C13 C1 P1 . . 107.66(17) ?
C11 C1 P1 . . 111.76(17) ?
C23 C2 C22 . . 109.7(2) ?
C23 C2 C21 . . 107.4(2) ?
C22 C2 C21 . . 108.6(2) ?
C23 C2 P1 . . 110.52(17) ?
C22 C2 P1 . . 110.37(17) ?
C21 C2 P1 . . 110.18(18) ?
C32 C3 C31 . . 110.6(2) ?
C32 C3 P1 . . 116.61(18) ?
C31 C3 P1 . . 113.40(17) ?
C32 C3 H3 . . 105.0 ?
C31 C3 H3 . . 105.0 ?
P1 C3 H3 . . 105.0 ?
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 ?
C1 C13 H13A . . 109.5 ?
C1 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C1 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 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 ?
C2 C23 H23A . . 109.5 ?
C2 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C2 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 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 . 2.4302(3) y
Au1 Br3 . 2.4320(3) y
Au1 Br1 . 2.4549(3) y
Au1 Se1 . 2.4606(3) y
P1 C3 . 1.847(2) y
P1 C2 . 1.875(3) y
P1 C1 . 1.883(3) y
P1 Se1 . 2.2247(7) y
C1 C12 . 1.536(3) ?
C1 C13 . 1.538(3) ?
C1 C11 . 1.546(3) ?
C2 C23 . 1.530(3) ?
C2 C22 . 1.539(3) ?
C2 C21 . 1.546(3) ?
C3 C32 . 1.536(3) ?
C3 C31 . 1.536(3) ?
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 ?
C13 H13A . 0.9800 ?
C13 H13B . 0.9800 ?
C13 H13C . 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 ?
C23 H23A . 0.9800 ?
C23 H23B . 0.9800 ?
C23 H23C . 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
C13 H13B Au1 . 0.98 2.74 3.679(3) 159.6 yes
C21 H21A Se1 . 0.98 2.69 3.197(3) 112.5 yes
C12 H12A Se1 . 0.98 2.96 3.484(3) 114.6 yes
C3 H3 Br3 . 1.00 2.75 3.585(3) 141.6 yes
C12 H12A Br2 . 0.98 3.01 3.980(3) 173.3 yes
C13 H13A Br2 2_666 0.98 3.02 3.929(3) 155.5 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
C3 P1 Se1 Au1 . . . . -69.41(9) y
C2 P1 Se1 Au1 . . . . 171.47(8) y
C1 P1 Se1 Au1 . . . . 50.27(9) y
Br2 Au1 Se1 P1 . . . . -117.58(2) y
Br3 Au1 Se1 P1 . . . . 68.34(2) y
C3 P1 C1 C12 . . . . 159.36(17) ?
C2 P1 C1 C12 . . . . -74.0(2) ?
Se1 P1 C1 C12 . . . . 39.38(19) ?
C3 P1 C1 C13 . . . . 41.02(19) ?
C2 P1 C1 C13 . . . . 167.64(15) ?
Se1 P1 C1 C13 . . . . -78.96(16) ?
C3 P1 C1 C11 . . . . -79.61(19) ?
C2 P1 C1 C11 . . . . 47.0(2) ?
Se1 P1 C1 C11 . . . . 160.40(15) ?
C3 P1 C2 C23 . . . . 165.79(17) ?
C1 P1 C2 C23 . . . . 41.2(2) ?
Se1 P1 C2 C23 . . . . -77.43(17) ?
C3 P1 C2 C22 . . . . 44.3(2) ?
C1 P1 C2 C22 . . . . -80.3(2) ?
Se1 P1 C2 C22 . . . . 161.06(16) ?
C3 P1 C2 C21 . . . . -75.64(19) ?
C1 P1 C2 C21 . . . . 159.73(16) ?
Se1 P1 C2 C21 . . . . 41.14(17) ?
C2 P1 C3 C32 . . . . -75.6(2) ?
C1 P1 C3 C32 . . . . 51.9(2) ?
Se1 P1 C3 C32 . . . . 172.46(16) ?
C2 P1 C3 C31 . . . . 54.6(2) ?
C1 P1 C3 C31 . . . . -177.92(18) ?
Se1 P1 C3 C31 . . . . -57.3(2) ?
