#------------------------------------------------------------------------------
#$Date: 2024-10-01 04:15:35 +0200 (Tue, 01 Oct 2024) $
#$Revision: 294951 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/32/2023270.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_2023270
loop_
_publ_author_name
'Upmann, Daniel'
'Bockfeld, Dirk'
'Jones, Peter G.'
'T\^arcoveanu, Eliza'
_publ_section_title
;
Crystal structures of seven mixed-valence gold compounds of the form [(R
1 R 2 R 3PE)2AuI]+[AuIII X 4]− (R = tert-butyl or isopropyl, E = S
or Se, and X = Cl or Br)
;
_journal_coeditor_code WM5733
_journal_issue 10
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first 1087
_journal_page_last 1096
_journal_paper_doi 10.1107/S2056989024009095
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac '[Au (C12 H27 P1 Se1)2] [Au Br4]'
_chemical_formula_moiety 'C24 H54 Au P2 Se2 +, Au Br4 -'
_chemical_formula_sum 'C24 H54 Au2 Br4 P2 Se2'
_chemical_formula_weight 1276.10
_chemical_name_common
;
Bis(tri-tert-butylphosphane selenide)gold(I) tetrabromidoaurate(III)
;
_chemical_name_systematic
;
Bis(tri-tert-butylphosphane selenide-\kSe)gold(I)
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 106.172(4)
_cell_angle_beta 101.100(4)
_cell_angle_gamma 97.485(4)
_cell_formula_units_Z 1
_cell_length_a 8.4403(4)
_cell_length_b 9.2135(4)
_cell_length_c 12.6496(5)
_cell_measurement_reflns_used 14356
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 30.7830
_cell_measurement_theta_min 2.3420
_cell_volume 909.28(8)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
XP (Bruker, 1998)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2019/3 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature 100(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type 'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method '\w scan'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0394
_diffrn_reflns_av_unetI/netI 0.0244
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_k_max 13
_diffrn_reflns_limit_k_min -13
_diffrn_reflns_limit_l_max 18
_diffrn_reflns_limit_l_min -18
_diffrn_reflns_number 48315
_diffrn_reflns_theta_full 30.000
_diffrn_reflns_theta_max 30.852
_diffrn_reflns_theta_min 2.347
_diffrn_source 'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu 14.555
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.46795
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2015)
;
_exptl_crystal_colour 'dichroic red / orange'
_exptl_crystal_density_diffrn 2.330
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description block
_exptl_crystal_F_000 594
_exptl_crystal_size_max 0.12
_exptl_crystal_size_mid 0.12
_exptl_crystal_size_min 0.04
_refine_diff_density_max 0.831
_refine_diff_density_min -0.875
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.062
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 166
_refine_ls_number_reflns 5398
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.062
_refine_ls_R_factor_all 0.0284
_refine_ls_R_factor_gt 0.0204
_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/[\s^2^(Fo^2^)+(0.0130P)^2^+0.5218P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0344
_refine_ls_wR_factor_ref 0.0358
_reflns_number_gt 4704
_reflns_number_total 5398
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file wm5733.cif
_cod_data_source_block 5b
_cod_original_cell_volume 909.28(7)
_cod_database_code 2023270
_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 0.274
_shelx_estimated_absorpt_t_max 0.594
_shelx_hkl_file
;
0 0 2 83379.0 1444.73 8
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0 0 2 79724.7 1557.71 4
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0 0 2 82219.0 1714.01 9
0 0 2 84916.1 1576.44 19
0 0 -2 83121.3 1862.38 1
0 0 2 84450.0 1739.40 22
0 0 2 85145.4 1881.91 1
0 0 -2 82355.3 1652.44 20
0 0 2 82028.9 1629.50 17
0 0 -2 84918.1 1591.88 10
0 0 2 81079.9 1642.94 12
0 0 -2 82448.9 1627.95 17
0 0 -2 84073.6 1566.93 19
0 0 -2 80789.7 1432.47 8
0 0 2 81617.2 1541.01 14
0 0 -2 82253.5 1534.06 14
0 0 2 82980.4 1660.60 10
0 0 -2 83072.5 1728.10 9
0 0 -2 83143.9 1644.94 12
0 0 -2 86111.5 1753.49 22
0 0 -3 2385.72 380.789 17
0 0 -3 1848.16 432.331 9
0 0 -3 1932.00 254.726 14
0 0 3 1780.65 227.539 14
0 0 3 1750.38 301.695 20
0 0 -3 1868.36 431.288 22
0 0 3 1975.32 313.972 12
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0 0 -3 1541.22 164.275 8
0 0 3 1807.28 178.692 8
0 0 3 1485.46 439.765 1
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0 0 3 1827.06 354.185 10
0 0 3 1923.24 173.250 7
0 0 -3 1771.43 275.875 19
0 0 -3 1788.49 364.704 12
0 0 3 1823.90 239.458 6
0 0 3 2176.86 385.600 9
0 0 -3 2274.35 617.176 1
0 0 3 1541.06 247.984 19
0 0 3 1958.33 301.350 17
0 0 3 2031.15 293.328 4
0 0 -3 1679.72 390.730 20
0 0 3 1737.29 221.997 15
0 0 4 357268. 5703.32 14
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11 0 -1 4676.19 1106.64 15
-11 0 1 3009.73 915.469 14
-11 0 1 3568.92 954.944 25
-11 0 1 6289.66 1149.02 24
-11 0 1 3876.56 921.096 21
-11 0 1 4421.04 1045.47 6
11 0 -1 5125.97 1377.61 19
-11 0 1 4952.23 957.655 3
11 0 0 18403.2 1584.05 8
11 0 0 18730.1 1674.83 4
-11 0 0 17871.4 1579.92 14
-11 0 0 19066.7 1505.97 3
11 0 1 759.005 712.130 4
11 0 2 15816.6 1630.85 4
-11 -1 8 5546.83 972.266 18
-11 -1 8 6428.56 1063.20 25
-11 -1 8 4948.90 951.049 24
-11 -1 8 6674.33 1034.08 21
-11 -1 8 5171.42 990.069 11
-11 -1 7 13209.4 1371.16 18
-11 -1 7 12324.4 1339.75 25
-11 -1 7 12997.5 1389.43 24
-11 -1 7 14611.5 1482.19 21
-11 -1 7 14888.2 1482.58 11
-11 -1 6 4808.21 963.132 18
11 1 -6 6926.76 1236.20 8
-11 -1 6 5263.67 910.092 14
-11 -1 6 5317.03 1054.62 25
-11 -1 6 6755.66 1113.55 24
11 1 -6 4122.49 1183.33 13
-11 -1 6 8166.44 1201.46 21
-11 -1 6 5168.01 917.289 11
-11 -1 6 5600.61 1049.66 3
-11 -1 5 3739.46 904.081 18
11 1 -5 4872.62 1021.34 8
-11 -1 5 4560.99 905.034 14
-11 -1 5 5165.31 1040.10 25
-11 -1 5 7142.81 1164.01 24
11 1 -5 2081.66 1044.18 13
-11 -1 5 5565.22 986.470 21
-11 -1 5 6484.96 1012.92 11
-11 -1 5 5580.06 1036.47 3
11 1 -5 6189.87 1317.82 19
-11 -1 4 1690.56 799.174 18
11 1 -4 732.278 685.923 8
-11 -1 4 1153.34 700.514 14
-11 -1 4-362.718 745.999 25
-11 -1 4 1715.41 863.601 24
-11 -1 4 44.7378 681.072 21
-11 -1 4 589.897 640.293 6
-11 -1 4 1515.43 741.234 3
11 1 -4-335.512 1079.10 19
-11 -1 3 20619.2 1724.71 18
11 1 -3 16118.4 1569.87 8
-11 -1 3 16771.7 1489.99 14
-11 -1 3 17581.3 1649.84 25
-11 -1 3 17591.1 1623.04 24
11 1 -3 19212.1 2022.35 13
-11 -1 3 19451.0 1731.55 6
-11 -1 3 18635.9 1702.55 21
-11 -1 3 18684.9 1591.91 3
-11 -1 2 14939.7 1393.54 3
11 1 -2 14690.1 1507.98 8
-11 -1 2 14535.4 1469.87 14
-11 -1 1 11932.5 1279.56 3
11 1 -1 7325.21 1094.49 8
11 1 -1 10278.0 1302.38 4
-11 -1 1 9541.06 1224.89 14
-11 -1 0 1476.30 630.011 3
11 1 0 2099.97 897.827 4
-11 -1 -1 10230.2 1164.94 3
11 1 1 9155.44 1333.29 4
-11 -2 9 714.948 631.958 24
-11 -2 9 809.307 658.998 21
11 2 -9 2128.60 778.356 10
-11 -2 8 18348.7 1604.70 25
-11 -2 8 17713.3 1566.81 24
-11 -2 8 17570.0 1589.84 21
-11 -2 8 16926.7 1592.17 11
11 2 -8 20196.9 1718.01 10
-11 -2 8 18870.0 1591.30 18
-11 -2 7 6796.89 1141.33 18
-11 -2 7 5202.09 980.381 25
-11 -2 7 7070.17 1113.25 24
-11 -2 7 6477.60 1090.94 21
-11 -2 7 4871.64 954.182 11
-11 -2 6 7273.60 1107.12 18
-11 -2 6 8479.04 1162.27 16
11 2 -6 8503.29 1323.06 8
-11 -2 6 7344.72 1119.80 25
-11 -2 6 7954.82 1180.75 24
-11 -2 6 8546.35 1256.73 6
-11 -2 6 7104.33 1149.71 21
-11 -2 5 1662.05 731.194 18
-11 -2 5 3227.17 780.226 16
11 2 -5 2572.36 865.488 8
-11 -2 5 2270.40 749.151 14
-11 -2 5 3290.98 914.511 25
-11 -2 5 4354.66 962.534 24
-11 -2 5 3142.70 851.851 21
-11 -2 5 5304.11 1099.45 6
-11 -2 4 11730.3 1217.15 16
11 2 -4 12179.8 1426.71 8
-11 -2 4 11579.2 1245.43 14
-11 -2 4 13489.6 1408.66 3
-11 -2 3 2896.59 815.166 3
11 2 -3 4549.54 1046.01 8
-11 -2 3 2689.83 773.991 14
11 2 -2 22845.9 1886.33 4
11 2 -2 22168.0 1768.00 8
-11 -2 2 25756.8 1848.86 14
-11 -2 2 23282.0 1768.21 3
-11 -2 1 2550.58 823.715 3
-11 -2 1 3294.18 891.999 14
11 2 -1 4043.32 1007.28 4
-11 -2 0 3242.75 783.876 3
-11 -3 9 17806.6 1586.07 18
-11 -3 9 16262.4 1512.33 25
-11 -3 9 16402.7 1525.67 24
-11 -3 9 15813.0 1514.60 21
-11 -3 8 1295.52 695.590 18
-11 -3 8 1277.59 732.161 25
-11 -3 8 2557.27 889.856 24
-11 -3 8 2577.31 863.557 21
-11 -3 8 1311.14 737.038 11
11 3 -8 2011.68 806.637 10
-11 -3 6 4.15895 581.215 16
-11 -3 5 11389.0 1265.73 16
11 3 -5 8512.23 1296.56 8
11 3 -4 3799.07 1014.45 8
-11 -3 4 4655.51 888.481 14
11 3 -3 28925.0 2197.72 4
11 3 -3 33267.4 2218.52 8
-11 -3 3 32877.1 2055.04 14
-11 -3 2-218.078 597.617 14
12 -3 -2-85.6824 705.143 15
-12 3 2 517.009 673.388 3
-12 2 4 82.1229 595.376 11
-12 1 5 2875.69 801.302 11
0 0 0 0.00 0.00 0
;
_shelx_hkl_checksum 45736
_shelx_res_file
;
TITL Eule in P-1
shelx.res
created by SHELXL-2019/3 at 09:33:10 on 26-Jul-2024
CELL 0.71073 8.440295 9.213528 12.649596 106.1717 101.0998 97.4852
ZERR 1.00 0.0004 0.0004 0.0005 0.004 0.004 0.004
LATT 1
SFAC C H P Se Br Au
UNIT 24.00 54.00 2.00 2.00 4.00 2.00
TEMP -173
SIZE 0.12 0.12 0.04
L.S. 6
FMAP 2
PLAN 10
ACTA 60
CONF 2.3
BOND $H
EQIV $1 -x, 1-y, 1-z
EQIV $2 1-x, 2-y, 1-z
HTAB C33 Au1
HTAB C23 Au1
HTAB C22 Br1_$1
HTAB C12 Br1_$2
HTAB C32 SE1
HTAB C23 SE1
HTAB C13 SE1
RTAB CONT Br1 SE1
RTAB ANGL Au2 Br1 SE1
EQIV $3 2-x,2-y,2-z
RTAB CONT BR2 BR2_$3
WGHT 0.013000 0.521800
FVAR 2.38548
AU1 6 0.500000 0.500000 0.500000 10.50000 0.01911 0.02043 =
0.01488 0.00853 -0.00363 0.00373
P1 3 0.238230 0.645985 0.313590 11.00000 0.01041 0.01049 =
0.01045 0.00319 0.00003 0.00239
SE1 4 0.339946 0.696905 0.496652 11.00000 0.02330 0.01952 =
0.01099 0.00389 -0.00139 0.00578
C1 1 0.145218 0.821009 0.306468 11.00000 0.01619 0.01346 =
0.01566 0.00492 0.00321 0.00490
C2 1 0.073962 0.464161 0.260507 11.00000 0.01344 0.01261 =
0.01780 0.00465 -0.00170 -0.00069
C3 1 0.407735 0.629448 0.233501 11.00000 0.01261 0.01906 =
0.01600 0.00786 0.00510 0.00581
C11 1 0.022609 0.796032 0.192754 11.00000 0.01563 0.02185 =
0.02061 0.00927 0.00195 0.00858
AFIX 137
H11A 2 -0.012248 0.893101 0.191675 11.00000 -1.50000
H11B 2 -0.073718 0.717803 0.183909 11.00000 -1.50000
H11C 2 0.075797 0.761303 0.130341 11.00000 -1.50000
AFIX 0
C12 1 0.282843 0.960118 0.328081 11.00000 0.02284 0.01222 =
0.02861 0.00748 0.00522 0.00370
AFIX 137
H12A 2 0.335033 0.943442 0.264003 11.00000 -1.50000
H12B 2 0.365231 0.972203 0.397672 11.00000 -1.50000
H12C 2 0.236033 1.053424 0.336352 11.00000 -1.50000
AFIX 0
C13 1 0.055343 0.869120 0.402558 11.00000 0.02670 0.02357 =
0.02350 0.00536 0.01061 0.01234
AFIX 137
H13A 2 0.133672 0.894224 0.476149 11.00000 -1.50000
H13B 2 -0.033236 0.783986 0.394871 11.00000 -1.50000
H13C 2 0.008642 0.959636 0.397541 11.00000 -1.50000
AFIX 0
C21 1 0.015605 0.406697 0.130004 11.00000 0.02201 0.01894 =
0.02151 0.00205 -0.00793 -0.00007
AFIX 137
H21A 2 -0.077729 0.320043 0.106641 11.00000 -1.50000
H21B 2 0.105937 0.373030 0.097288 11.00000 -1.50000
H21C 2 -0.018463 0.490517 0.103187 11.00000 -1.50000
AFIX 0
C22 1 -0.074357 0.495619 0.311361 11.00000 0.01437 0.02457 =
0.03826 0.01602 0.00581 0.00145
AFIX 137
H22A 2 -0.125847 0.570296 0.281828 11.00000 -1.50000
H22B 2 -0.037130 0.537331 0.394132 11.00000 -1.50000
H22C 2 -0.154595 0.399274 0.290525 11.00000 -1.50000
AFIX 0
C23 1 0.134497 0.332741 0.299457 11.00000 0.02123 0.01405 =
0.02794 0.00990 0.00050 0.00153
AFIX 137
H23A 2 0.165564 0.364689 0.382498 11.00000 -1.50000
H23B 2 0.230240 0.308679 0.269764 11.00000 -1.50000
H23C 2 0.046253 0.241134 0.270923 11.00000 -1.50000
AFIX 0
C31 1 0.356268 0.657747 0.118185 11.00000 0.02441 0.02913 =
0.01967 0.01180 0.00969 0.01217
AFIX 137
H31A 2 0.445177 0.645911 0.078661 11.00000 -1.50000
H31B 2 0.334466 0.762354 0.130622 11.00000 -1.50000
H31C 2 0.256479 0.582947 0.072048 11.00000 -1.50000
AFIX 0
C32 1 0.566118 0.745750 0.305563 11.00000 0.01213 0.02436 =
0.03141 0.01287 0.00444 0.00376
AFIX 137
H32A 2 0.603830 0.722334 0.376128 11.00000 -1.50000
H32B 2 0.543344 0.850345 0.323377 11.00000 -1.50000
H32C 2 0.651798 0.738455 0.262964 11.00000 -1.50000
AFIX 0
C33 1 0.451600 0.468616 0.209739 11.00000 0.02087 0.02190 =
0.01924 0.00655 0.00716 0.01179
AFIX 137
H33A 2 0.543109 0.465501 0.172319 11.00000 -1.50000
H33B 2 0.355681 0.391299 0.160333 11.00000 -1.50000
H33C 2 0.483986 0.446471 0.281408 11.00000 -1.50000
AFIX 0
AU2 6 0.500000 1.000000 1.000000 10.50000 0.01454 0.00968 =
0.01406 0.00384 0.00263 0.00039
BR1 5 0.380508 0.892290 0.797575 11.00000 0.02170 0.02263 =
0.01498 0.00310 0.00182 -0.00268
BR2 5 0.770271 0.961691 0.972139 11.00000 0.01669 0.02068 =
0.02315 0.00445 0.00508 0.00422
HKLF 4
REM Eule in P-1
REM wR2 = 0.0358, GooF = S = 1.062, Restrained GooF = 1.062 for all data
REM R1 = 0.0204 for 4704 Fo > 4sig(Fo) and 0.0284 for all 5398 data
REM 166 parameters refined using 0 restraints
END
WGHT 0.0130 0.5219
REM Highest difference peak 0.831, deepest hole -0.875, 1-sigma level 0.127
Q1 1 0.4926 1.0164 1.0795 11.00000 0.05 0.83
Q2 1 0.5106 0.5011 0.4262 11.00000 0.05 0.79
Q3 1 0.6013 1.0021 1.0418 11.00000 0.05 0.72
Q4 1 0.5972 0.4745 0.4748 11.00000 0.05 0.71
Q5 1 0.3543 0.9748 0.8143 11.00000 0.05 0.70
Q6 1 0.2794 0.8723 0.7577 11.00000 0.05 0.67
Q7 1 0.2603 0.9122 0.8174 11.00000 0.05 0.61
Q8 1 0.7827 0.9779 1.0468 11.00000 0.05 0.58
Q9 1 0.3774 0.5723 0.4813 11.00000 0.05 0.57
Q10 1 0.3948 0.4989 0.4580 11.00000 0.05 0.57
;
_shelx_res_checksum 63626
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 0.500000 0.500000 0.500000 0.01861(4) Uani d 1 . .
P P1 0.23823(7) 0.64599(7) 0.31359(5) 0.01078(12) Uani d 1 . .
Se Se1 0.33995(3) 0.69690(3) 0.49665(2) 0.01875(6) Uani d 1 . .
C C1 0.1452(3) 0.8210(3) 0.3065(2) 0.0149(5) Uani d 1 . .
C C2 0.0740(3) 0.4642(3) 0.2605(2) 0.0157(5) Uani d 1 . .
C C3 0.4077(3) 0.6294(3) 0.2335(2) 0.0149(5) Uani d 1 . .
C C11 0.0226(3) 0.7960(3) 0.1928(2) 0.0187(5) Uani d 1 . .
H H11A -0.012248 0.893101 0.191675 0.028 Uiso calc 1 . .
H H11B -0.073718 0.717803 0.183909 0.028 Uiso calc 1 . .
H H11C 0.075797 0.761303 0.130341 0.028 Uiso calc 1 . .
C C12 0.2828(3) 0.9601(3) 0.3281(2) 0.0211(6) Uani d 1 . .
H H12A 0.335033 0.943442 0.264003 0.032 Uiso calc 1 . .
H H12B 0.365231 0.972203 0.397672 0.032 Uiso calc 1 . .
H H12C 0.236033 1.053424 0.336352 0.032 Uiso calc 1 . .
C C13 0.0553(3) 0.8691(3) 0.4026(2) 0.0236(6) Uani d 1 . .
H H13A 0.133672 0.894224 0.476149 0.035 Uiso calc 1 . .
H H13B -0.033236 0.783986 0.394871 0.035 Uiso calc 1 . .
H H13C 0.008642 0.959636 0.397541 0.035 Uiso calc 1 . .
C C21 0.0156(3) 0.4067(3) 0.1300(2) 0.0240(6) Uani d 1 . .
H H21A -0.077729 0.320043 0.106641 0.036 Uiso calc 1 . .
H H21B 0.105937 0.373030 0.097288 0.036 Uiso calc 1 . .
H H21C -0.018463 0.490517 0.103187 0.036 Uiso calc 1 . .
C C22 -0.0744(3) 0.4956(3) 0.3114(3) 0.0247(6) Uani d 1 . .
H H22A -0.125847 0.570296 0.281828 0.037 Uiso calc 1 . .
H H22B -0.037130 0.537331 0.394132 0.037 Uiso calc 1 . .
H H22C -0.154595 0.399274 0.290525 0.037 Uiso calc 1 . .
C C23 0.1345(3) 0.3327(3) 0.2995(2) 0.0213(6) Uani d 1 . .
H H23A 0.165564 0.364689 0.382498 0.032 Uiso calc 1 . .
H H23B 0.230240 0.308679 0.269764 0.032 Uiso calc 1 . .
H H23C 0.046253 0.241134 0.270923 0.032 Uiso calc 1 . .
C C31 0.3563(3) 0.6577(3) 0.1182(2) 0.0222(6) Uani d 1 . .
H H31A 0.445177 0.645911 0.078661 0.033 Uiso calc 1 . .
H H31B 0.334466 0.762354 0.130622 0.033 Uiso calc 1 . .
H H31C 0.256479 0.582947 0.072048 0.033 Uiso calc 1 . .
C C32 0.5661(3) 0.7457(3) 0.3056(2) 0.0218(6) Uani d 1 . .
H H32A 0.603830 0.722334 0.376128 0.033 Uiso calc 1 . .
H H32B 0.543344 0.850345 0.323377 0.033 Uiso calc 1 . .
H H32C 0.651798 0.738455 0.262964 0.033 Uiso calc 1 . .
C C33 0.4516(3) 0.4686(3) 0.2097(2) 0.0196(5) Uani d 1 . .
H H33A 0.543109 0.465501 0.172319 0.029 Uiso calc 1 . .
H H33B 0.355681 0.391299 0.160333 0.029 Uiso calc 1 . .
H H33C 0.483986 0.446471 0.281408 0.029 Uiso calc 1 . .
Au Au2 0.500000 1.000000 1.000000 0.01304(3) Uani d 1 . .
Br Br1 0.38051(3) 0.89229(3) 0.79758(2) 0.02139(6) Uani d 1 . .
Br Br2 0.77027(3) 0.96169(3) 0.97214(2) 0.02058(6) Uani d 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Au1 0.01911(7) 0.02043(7) 0.01488(7) 0.00373(5) -0.00363(5) 0.00853(6)
P1 0.0104(3) 0.0105(3) 0.0104(3) 0.0024(2) 0.0000(2) 0.0032(2)
Se1 0.02330(13) 0.01952(13) 0.01099(12) 0.00578(10) -0.00139(10) 0.00389(10)
C1 0.0162(11) 0.0135(11) 0.0157(12) 0.0049(9) 0.0032(9) 0.0049(10)
C2 0.0134(11) 0.0126(11) 0.0178(13) -0.0007(9) -0.0017(9) 0.0047(10)
C3 0.0126(11) 0.0191(12) 0.0160(12) 0.0058(9) 0.0051(9) 0.0079(10)
C11 0.0156(12) 0.0219(13) 0.0206(14) 0.0086(10) 0.0020(10) 0.0093(11)
C12 0.0228(13) 0.0122(12) 0.0286(15) 0.0037(10) 0.0052(11) 0.0075(11)
C13 0.0267(14) 0.0236(14) 0.0235(15) 0.0123(11) 0.0106(11) 0.0054(11)
C21 0.0220(13) 0.0189(13) 0.0215(14) -0.0001(11) -0.0079(11) 0.0021(11)
C22 0.0144(12) 0.0246(14) 0.0383(17) 0.0014(11) 0.0058(11) 0.0160(13)
C23 0.0212(13) 0.0141(12) 0.0279(15) 0.0015(10) 0.0005(11) 0.0099(11)
C31 0.0244(14) 0.0291(15) 0.0197(14) 0.0122(11) 0.0097(11) 0.0118(12)
C32 0.0121(11) 0.0244(14) 0.0314(15) 0.0038(10) 0.0044(11) 0.0129(12)
C33 0.0209(13) 0.0219(13) 0.0192(13) 0.0118(10) 0.0072(10) 0.0065(11)
Au2 0.01454(6) 0.00968(6) 0.01406(7) 0.00039(5) 0.00263(5) 0.00384(5)
Br1 0.02170(13) 0.02263(13) 0.01498(13) -0.00268(10) 0.00182(10) 0.00310(10)
Br2 0.01669(12) 0.02068(13) 0.02315(14) 0.00422(10) 0.00508(10) 0.00445(10)
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
Se1 Au1 Se1 . 2_666 180.0 ?
C2 P1 C1 . . 111.15(11) ?
C2 P1 C3 . . 111.98(11) ?
C1 P1 C3 . . 110.57(11) ?
C2 P1 Se1 . . 109.06(8) ?
C1 P1 Se1 . . 102.74(8) y
C3 P1 Se1 . . 110.96(8) ?
P1 Se1 Au1 . . 101.806(19) y
C12 C1 C11 . . 109.1(2) ?
C12 C1 C13 . . 105.1(2) ?
C11 C1 C13 . . 108.1(2) ?
C12 C1 P1 . . 109.79(17) ?
C11 C1 P1 . . 113.56(17) ?
C13 C1 P1 . . 110.76(17) ?
C22 C2 C23 . . 106.1(2) ?
C22 C2 C21 . . 109.1(2) ?
C23 C2 C21 . . 108.2(2) ?
C22 C2 P1 . . 109.27(17) ?
C23 C2 P1 . . 111.81(16) ?
C21 C2 P1 . . 112.14(17) ?
C33 C3 C32 . . 106.7(2) ?
C33 C3 C31 . . 107.3(2) ?
C32 C3 C31 . . 109.5(2) ?
C33 C3 P1 . . 111.40(17) ?
C32 C3 P1 . . 109.97(17) ?
C31 C3 P1 . . 111.73(17) ?
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 ?
C3 C33 H33A . . 109.5 ?
C3 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
C3 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
Br1 Au2 Br1 2_677 . 180.0 y
Br1 Au2 Br2 2_677 . 89.101(10) ?
Br1 Au2 Br2 . . 90.899(10) y
Br1 Au2 Br2 2_677 2_677 90.898(10) ?
Br1 Au2 Br2 . 2_677 89.102(10) y
Br2 Au2 Br2 . 2_677 180.0 y
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 Se1 . 2.4036(3) y
Au1 Se1 2_666 2.4036(3) ?
P1 C2 . 1.895(2) ?
P1 C1 . 1.900(2) ?
P1 C3 . 1.904(2) ?
P1 Se1 . 2.2009(6) y
C1 C12 . 1.537(3) ?
C1 C11 . 1.541(3) ?
C1 C13 . 1.547(3) ?
C2 C22 . 1.538(4) ?
C2 C23 . 1.538(3) ?
C2 C21 . 1.543(4) ?
C3 C33 . 1.537(3) ?
C3 C32 . 1.543(3) ?
C3 C31 . 1.543(3) ?
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 ?
C33 H33A . 0.9800 ?
C33 H33B . 0.9800 ?
C33 H33C . 0.9800 ?
Au2 Br1 2_677 2.4265(3) ?
Au2 Br1 . 2.4265(3) y
Au2 Br2 . 2.4295(3) y
Au2 Br2 2_677 2.4295(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
C33 H33C Au1 . 0.98 2.64 3.540(3) 152.3 yes
C23 H23A Au1 . 0.98 2.86 3.449(3) 119.6 yes
C22 H22C Br1 2_566 0.98 2.88 3.851(3) 172.9 yes
C12 H12A Br1 2_676 0.98 3.02 3.793(3) 137.2 yes
C32 H32A Se1 . 0.98 2.95 3.442(3) 112.1 yes
C23 H23A Se1 . 0.98 3.03 3.556(3) 115.1 yes
C13 H13A Se1 . 0.98 2.70 3.263(3) 116.6 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 . . . . 72.38(9) ?
C1 P1 Se1 Au1 . . . . -169.62(8) y
C3 P1 Se1 Au1 . . . . -51.43(8) ?
C2 P1 C1 C12 . . . . -169.27(17) ?
C3 P1 C1 C12 . . . . -44.3(2) ?
Se1 P1 C1 C12 . . . . 74.22(17) ?
C2 P1 C1 C11 . . . . -46.8(2) ?
C3 P1 C1 C11 . . . . 78.21(19) ?
Se1 P1 C1 C11 . . . . -163.33(16) ?
C2 P1 C1 C13 . . . . 75.1(2) ?
C3 P1 C1 C13 . . . . -159.92(17) ?
Se1 P1 C1 C13 . . . . -41.45(18) ?
C1 P1 C2 C22 . . . . -44.8(2) ?
C3 P1 C2 C22 . . . . -168.98(17) ?
Se1 P1 C2 C22 . . . . 67.81(18) ?
C1 P1 C2 C23 . . . . -161.96(18) ?
C3 P1 C2 C23 . . . . 73.8(2) ?
Se1 P1 C2 C23 . . . . -49.39(19) ?
C1 P1 C2 C21 . . . . 76.3(2) ?
C3 P1 C2 C21 . . . . -47.9(2) ?
Se1 P1 C2 C21 . . . . -171.13(16) ?
C2 P1 C3 C33 . . . . -39.8(2) ?
C1 P1 C3 C33 . . . . -164.31(17) ?
Se1 P1 C3 C33 . . . . 82.36(17) ?
C2 P1 C3 C32 . . . . -157.89(17) ?
C1 P1 C3 C32 . . . . 77.56(19) ?
Se1 P1 C3 C32 . . . . -35.76(18) ?
C2 P1 C3 C31 . . . . 80.3(2) ?
C1 P1 C3 C31 . . . . -44.3(2) ?
Se1 P1 C3 C31 . . . . -157.59(16) ?