#------------------------------------------------------------------------------
#$Date: 2021-07-04 04:53:45 +0300 (Sun, 04 Jul 2021) $
#$Revision: 266976 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/33/1563376.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1563376
loop_
_publ_author_name
'Jin, Jianbo'
'Folgueras, Maria C.'
'Gao, Mengyu'
'Yu, Sunmoon'
'Louisia, Sheena'
'Zhang, Ye'
'Quan, Li Na'
'Chen, Chubai'
'Zhang, Rui'
'Seeler, Fabian'
'Schierle-Arndt, Kerstin'
'Yang, Peidong'
_publ_section_title
;
 A New Perspective and Design Principle for Halide Perovskites: Ionic
 Octahedron Network (ION).
;
_journal_issue                   12
_journal_name_full               'Nano letters'
_journal_page_first              5415
_journal_page_last               5421
_journal_paper_doi               10.1021/acs.nanolett.1c01897
_journal_volume                  21
_journal_year                    2021
_chemical_formula_moiety         'Au3.5 Cl23 Cs8 In1.5'
_chemical_formula_sum            'Au3.5 Cl23 Cs8 In1.5'
_chemical_formula_weight         2740.24
_chemical_name_common            'Cs8Au3.5In1.5Cl23 Yellow (Eg=2.37eV)'
_space_group_crystal_system      cubic
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_atom_sites_solution_primary     dual
_audit_creation_date             2021-05-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   10.4849(2)
_cell_length_b                   10.4849(2)
_cell_length_c                   10.4849(2)
_cell_measurement_reflns_used    6843
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.3540
_cell_measurement_theta_min      3.3440
_cell_volume                     1152.64(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -10.00  34.00   0.50    2.00    --    2.33 -99.00   0.00   88
  2  ω    -12.00  36.00   0.50    2.00    --    2.33 -99.00  90.00   96
  3  ω     -6.00  19.00   0.50    2.00    --    2.33 -99.00  60.00   50
  4  ω    -44.00  25.00   0.50    2.00    --    2.33 -77.00 150.00  138
  5  ω    -11.00  28.00   0.50    2.00    --    2.33 -99.00 -60.00   78
  6  ω    -10.00  18.00   0.50    2.00    --    2.33 -99.00-150.00   56
  7  ω      8.00  34.00   0.50    2.00    --    2.33 -99.00-180.00   52
  8  ω    -14.00  16.00   0.50    2.00    --   -2.02  63.00 -13.00   60
  9  ω     36.00  64.00   0.50    2.00    --   -2.02  63.00 -13.00   56
 10  ω    -69.00  14.00   0.50    2.00    --   -2.02 -63.00-150.00  166
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0305935000
_diffrn_orient_matrix_UB_12      0.0599745000
_diffrn_orient_matrix_UB_13      -0.0071722000
_diffrn_orient_matrix_UB_21      -0.0435089000
_diffrn_orient_matrix_UB_22      -0.0163729000
_diffrn_orient_matrix_UB_23      0.0490503000
_diffrn_orient_matrix_UB_31      0.0417813000
_diffrn_orient_matrix_UB_32      0.0268875000
_diffrn_orient_matrix_UB_33      0.0459290000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0128
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17279
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.417
_diffrn_reflns_theta_min         2.747
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    19.402
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.608
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.99a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.948
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             1181
_exptl_crystal_preparation       'Slow cooling method'
_exptl_crystal_recrystallization_method 'Slow cooling in HCl solution'
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.352
_refine_diff_density_min         -1.940
_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         373
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0441P)²+20.4380P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1294
_reflns_Friedel_coverage         0.000
_reflns_number_gt                329
_reflns_number_total             373
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            nl1c01897_si_005.cif
_cod_data_source_block           Cs16Au7In3Cl46
_cod_depositor_comments
'Adding full bibliography for 1563375--1563376.cif.'
_cod_original_cell_volume        1152.64(7)
_cod_original_formula_sum        'Au3.50 Cl23 Cs8 In1.50'
_cod_database_code               1563376
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Cs Au In Cl'
_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_max   0.204
_shelx_estimated_absorpt_t_min   0.120
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Shared sites
{Au01, In1}
2. Uiso/Uaniso restraints and constraints
Uanis(Au01) = Uanis(In1)
3. Others
 Fixed Sof: Au01(0.05208) Cl07(0.10417) In1(0.01042)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.872
_oxdiff_exptl_absorpt_empirical_full_min 0.643
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au01 Au 0.000000 0.000000 0.500000 0.0439(5) Uani 0.8333 16 d S T P . 3
Cs02 Cs 0.25985(8) 0.25985(8) 0.25985(8) 0.0513(5) Uani 1 6 d S T P . .
In03 In 0.500000 0.500000 0.500000 0.0253(7) Uani 1 48 d S T P . .
Au04 Au 0.000000 0.000000 1.000000 0.0815(11) Uani 1 48 d S T P . 1
Cl05 Cl 0.2587(4) 0.500000 0.500000 0.0308(9) Uani 1 8 d S T P . .
Cl06 Cl 0.000000 0.2201(4) 0.500000 0.0573(12) Uani 1 4 d S T P . .
Cl07 Cl 0.000000 0.000000 0.7719(12) 0.102(4) Uani 0.8334 8 d S T P . .
In1 In 0.000000 0.000000 0.500000 0.0439(5) Uani 0.1667 16 d S T P . 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
11 6 8 0.0828
-4 3 14 0.0385
-14 -4 0 0.0403
11 0 -10 0.1026
9 9 7 0.0883
6 -5 13 0.0551
-9 -10 -7 0.0745
-5 7 -12 0.1125
0 12 -8 0.1198
13 0 7 0.0655
7 -12 -5 0.0217
-7 12 5 0.0959
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl06 Au01 Cl06 90.0 . 37 ?
Cl06 Au01 Cl06 90.000(1) 37 25_556 ?
Cl06 Au01 Cl06 180.0 . 25_556 ?
Cl06 Au01 Cl06 90.000(1) . 13_556 ?
Cl06 Au01 Cl06 180.0 37 13_556 ?
Cl06 Au01 Cl06 90.0 13_556 25_556 ?
Cl06 Au01 Cl07 90.000(1) 25_556 . ?
Cl06 Au01 Cl07 90.000(1) 37 . ?
Cl06 Au01 Cl07 90.000(1) . . ?
Cl06 Au01 Cl07 90.0 37 25_556 ?
Cl06 Au01 Cl07 90.000(1) 13_556 . ?
Cl06 Au01 Cl07 90.0 25_556 25_556 ?
Cl06 Au01 Cl07 90.0 . 25_556 ?
Cl06 Au01 Cl07 90.0 13_556 25_556 ?
Cl07 Au01 Cl07 180.0 25_556 . ?
Cl05 Cs02 Cl05 60.31(12) 5 . ?
Cl05 Cs02 Cl05 60.31(12) 5 9 ?
Cl05 Cs02 Cl05 60.31(12) 9 . ?
Cl05 Cs02 Cl06 66.40(8) 5 13_556 ?
Cl05 Cs02 Cl06 66.40(8) . . ?
Cl05 Cs02 Cl06 126.67(9) 5 9 ?
Cl05 Cs02 Cl06 126.67(9) 9 13_556 ?
Cl05 Cs02 Cl06 92.220(17) 9 41_565 ?
Cl05 Cs02 Cl06 92.220(17) . 13_556 ?
Cl05 Cs02 Cl06 92.220(17) 5 . ?
Cl05 Cs02 Cl06 66.40(8) 5 5 ?
Cl05 Cs02 Cl06 126.67(9) 5 41_565 ?
Cl05 Cs02 Cl06 92.220(17) 9 5 ?
Cl05 Cs02 Cl06 66.40(8) . 41_565 ?
Cl05 Cs02 Cl06 126.67(9) . 5 ?
Cl05 Cs02 Cl06 66.40(8) 9 9 ?
Cl05 Cs02 Cl06 92.220(17) 5 21 ?
Cl05 Cs02 Cl06 126.67(9) 9 . ?
Cl05 Cs02 Cl06 66.40(8) 9 21 ?
Cl05 Cs02 Cl06 126.67(9) . 21 ?
Cl05 Cs02 Cl06 92.220(17) . 9 ?
Cl05 Cs02 Cl07 123.83(16) 5 25_556 ?
Cl05 Cs02 Cl07 123.83(16) . 33_565 ?
Cl05 Cs02 Cl07 123.83(16) 9 29_655 ?
Cl05 Cs02 Cl07 174.9(2) 9 25_556 ?
Cl05 Cs02 Cl07 123.83(16) 5 29_655 ?
Cl05 Cs02 Cl07 174.9(2) 5 33_565 ?
Cl05 Cs02 Cl07 174.9(2) . 29_655 ?
Cl05 Cs02 Cl07 123.83(16) 9 33_565 ?
Cl05 Cs02 Cl07 123.83(16) . 25_556 ?
Cl06 Cs02 Cl06 166.41(14) 5 41_565 ?
Cl06 Cs02 Cl06 119.082(15) 21 41_565 ?
Cl06 Cs02 Cl06 119.082(15) 5 9 ?
Cl06 Cs02 Cl06 51.84(12) 13_556 . ?
Cl06 Cs02 Cl06 119.082(15) 13_556 41_565 ?
Cl06 Cs02 Cl06 119.081(15) 5 . ?
Cl06 Cs02 Cl06 119.082(15) 13_556 21 ?
Cl06 Cs02 Cl06 166.41(14) 21 . ?
Cl06 Cs02 Cl06 51.84(12) 41_565 9 ?
Cl06 Cs02 Cl06 67.54(11) 41_565 . ?
Cl06 Cs02 Cl06 166.41(14) 13_556 9 ?
Cl06 Cs02 Cl06 119.082(15) 9 . ?
Cl06 Cs02 Cl06 67.54(11) 21 9 ?
Cl06 Cs02 Cl06 67.54(11) 13_556 5 ?
Cl06 Cs02 Cl06 51.84(12) 5 21 ?
Cl06 Cs02 Cl07 109.49(16) . 29_655 ?
Cl06 Cs02 Cl07 109.49(16) 41_565 29_655 ?
Cl06 Cs02 Cl07 57.68(17) 9 33_565 ?
Cl06 Cs02 Cl07 87.22(3) 13_556 29_655 ?
Cl06 Cs02 Cl07 57.68(17) 41_565 33_565 ?
Cl06 Cs02 Cl07 57.68(17) 5 29_655 ?
Cl06 Cs02 Cl07 87.22(3) . 33_565 ?
Cl06 Cs02 Cl07 109.49(16) 13_556 33_565 ?
Cl06 Cs02 Cl07 57.67(17) . 25_556 ?
Cl06 Cs02 Cl07 109.49(16) 5 33_565 ?
Cl06 Cs02 Cl07 87.22(3) 41_565 25_556 ?
Cl06 Cs02 Cl07 109.49(16) 9 25_556 ?
Cl06 Cs02 Cl07 57.68(17) 21 29_655 ?
Cl06 Cs02 Cl07 57.68(17) 13_556 25_556 ?
Cl06 Cs02 Cl07 87.22(3) 9 29_655 ?
Cl06 Cs02 Cl07 87.22(3) 5 25_556 ?
Cl06 Cs02 Cl07 109.49(16) 21 25_556 ?
Cl06 Cs02 Cl07 87.22(3) 21 33_565 ?
Cl07 Cs02 Cl07 51.9(3) 25_556 29_655 ?
Cl07 Cs02 Cl07 51.9(3) 33_565 29_655 ?
Cl07 Cs02 Cl07 51.9(3) 25_556 33_565 ?
Cs02 In03 Cs02 70.5 . 28_655 ?
Cs02 In03 Cs02 109.471(1) 25_666 27_565 ?
Cs02 In03 Cs02 180.000(17) 2_665 26_556 ?
Cs02 In03 Cs02 109.471(1) 26_556 27_565 ?
Cs02 In03 Cs02 109.5 27_565 28_655 ?
Cs02 In03 Cs02 70.5 . 26_556 ?
Cs02 In03 Cs02 70.5 2_665 28_655 ?
Cs02 In03 Cs02 109.5 25_666 26_556 ?
Cs02 In03 Cs02 180.0 . 25_666 ?
Cs02 In03 Cs02 70.529(1) . 27_565 ?
Cs02 In03 Cs02 70.5 25_666 2_665 ?
Cs02 In03 Cs02 70.5 2_665 27_565 ?
Cs02 In03 Cs02 109.5 25_666 28_655 ?
Cs02 In03 Cs02 109.5 26_556 28_655 ?
Cs02 In03 Cs02 109.5 . 2_665 ?
Cl05 In03 Cs02 125.3 5 2_665 ?
Cl05 In03 Cs02 54.7 29_666 27_565 ?
Cl05 In03 Cs02 125.3 33_666 28_655 ?
Cl05 In03 Cs02 54.7 25_666 2_665 ?
Cl05 In03 Cs02 54.7 9 . ?
Cl05 In03 Cs02 125.3 . 2_665 ?
Cl05 In03 Cs02 125.3 33_666 27_565 ?
Cl05 In03 Cs02 54.7 9 28_655 ?
Cl05 In03 Cs02 125.3 25_666 27_565 ?
Cl05 In03 Cs02 54.7 5 . ?
Cl05 In03 Cs02 125.3 33_666 2_665 ?
Cl05 In03 Cs02 54.7 25_666 28_655 ?
Cl05 In03 Cs02 125.3 33_666 . ?
Cl05 In03 Cs02 125.3 25_666 . ?
Cl05 In03 Cs02 54.7 9 27_565 ?
Cl05 In03 Cs02 54.7 . . ?
Cl05 In03 Cs02 125.3 5 27_565 ?
Cl05 In03 Cs02 125.3 9 25_666 ?
Cl05 In03 Cs02 54.7 . 27_565 ?
Cl05 In03 Cs02 125.3 25_666 26_556 ?
Cl05 In03 Cs02 125.3 29_666 . ?
Cl05 In03 Cs02 54.7 . 26_556 ?
Cl05 In03 Cs02 54.7 9 2_665 ?
Cl05 In03 Cs02 54.7 29_666 25_666 ?
Cl05 In03 Cs02 54.7 29_666 2_665 ?
Cl05 In03 Cs02 125.3 29_666 28_655 ?
Cl05 In03 Cs02 54.7 5 28_655 ?
Cl05 In03 Cs02 125.3 5 25_666 ?
Cl05 In03 Cs02 125.3 . 28_655 ?
Cl05 In03 Cs02 54.7 33_666 26_556 ?
Cl05 In03 Cs02 54.7 25_666 25_666 ?
Cl05 In03 Cs02 125.3 9 26_556 ?
Cl05 In03 Cs02 125.3 . 25_666 ?
Cl05 In03 Cs02 125.3 29_666 26_556 ?
Cl05 In03 Cs02 54.7 5 26_556 ?
Cl05 In03 Cs02 54.7 33_666 25_666 ?
Cl05 In03 Cl05 90.0 9 5 ?
Cl05 In03 Cl05 90.0 29_666 . ?
Cl05 In03 Cl05 90.0 33_666 29_666 ?
Cl05 In03 Cl05 180.0 29_666 5 ?
Cl05 In03 Cl05 180.0 25_666 . ?
Cl05 In03 Cl05 90.000(1) 33_666 25_666 ?
Cl05 In03 Cl05 90.000(1) 9 . ?
Cl05 In03 Cl05 90.0 9 25_666 ?
Cl05 In03 Cl05 90.000(1) 5 . ?
Cl05 In03 Cl05 90.000(1) 29_666 25_666 ?
Cl05 In03 Cl05 180.0 33_666 9 ?
Cl05 In03 Cl05 90.0 5 25_666 ?
Cl05 In03 Cl05 90.0 33_666 5 ?
Cl05 In03 Cl05 90.0 33_666 . ?
Cl05 In03 Cl05 90.0 9 29_666 ?
Cl07 Au04 Cl07 180.0 . 25_557 ?
Cl07 Au04 Cl07 90.000(2) . 9_546 ?
Cl07 Au04 Cl07 90.000(1) 29_656 9_546 ?
Cl07 Au04 Cl07 90.000(1) 33_566 25_557 ?
Cl07 Au04 Cl07 90.0 25_557 9_546 ?
Cl07 Au04 Cl07 90.000(2) . 5_456 ?
Cl07 Au04 Cl07 180.0 5_456 29_656 ?
Cl07 Au04 Cl07 90.000(1) 33_566 5_456 ?
Cl07 Au04 Cl07 180.0 33_566 9_546 ?
Cl07 Au04 Cl07 90.0 . 29_656 ?
Cl07 Au04 Cl07 90.000(3) 5_456 9_546 ?
Cl07 Au04 Cl07 90.000(3) 33_566 29_656 ?
Cl07 Au04 Cl07 90.000(2) 25_557 29_656 ?
Cl07 Au04 Cl07 90.0 . 33_566 ?
Cl07 Au04 Cl07 90.0 25_557 5_456 ?
Cs02 Cl05 Cs02 179.62(14) . 4_566 ?
Cs02 Cl05 Cs02 89.999(1) 4_566 26_556 ?
Cs02 Cl05 Cs02 89.999(1) . 26_556 ?
Cs02 Cl05 Cs02 89.999(1) . 27_565 ?
Cs02 Cl05 Cs02 179.62(14) 27_565 26_556 ?
Cs02 Cl05 Cs02 89.999(1) 4_566 27_565 ?
In03 Cl05 Cs02 89.81(7) . 4_566 ?
In03 Cl05 Cs02 89.81(7) . 27_565 ?
In03 Cl05 Cs02 89.81(7) . . ?
In03 Cl05 Cs02 89.81(7) . 26_556 ?
Au01 Cl06 Cs02 96.41(7) . . ?
Cs02 Cl06 Cs02 84.83(4) 26_556 . ?
Cs02 Cl06 Cs02 167.18(14) 26_556 28 ?
Cs02 Cl06 Cs02 93.74(4) 26_556 3_556 ?
Cs02 Cl06 Cs02 167.18(14) 3_556 . ?
Cs02 Cl06 Cs02 84.83(4) 28 3_556 ?
Cs02 Cl06 Cs02 93.74(4) 28 . ?
In1 Cl06 Cs02 96.41(7) . . ?
Cs02 Cl07 Cs02 89.58(3) 25_556 3_556 ?
Cs02 Cl07 Cs02 89.58(3) 26_556 4_556 ?
Cs02 Cl07 Cs02 170.1(4) 25_556 26_556 ?
Cs02 Cl07 Cs02 170.1(4) 4_556 3_556 ?
Cs02 Cl07 Cs02 89.58(3) 25_556 4_556 ?
Cs02 Cl07 Cs02 89.58(3) 26_556 3_556 ?
Au04 Cl07 Cs02 94.94(18) . 3_556 ?
Au04 Cl07 Cs02 94.94(18) . 26_556 ?
Au04 Cl07 Cs02 94.94(18) . 4_556 ?
Au04 Cl07 Cs02 94.94(18) . 25_556 ?
Cl06 In1 Cl06 90.000(1) 37 25_556 ?
Cl06 In1 Cl06 180.0 . 25_556 ?
Cl06 In1 Cl06 90.0 . 37 ?
Cl06 In1 Cl06 180.0 37 13_556 ?
Cl06 In1 Cl06 90.000(1) . 13_556 ?
Cl06 In1 Cl06 90.0 13_556 25_556 ?
Cl06 In1 Cl07 90.0 . 25_556 ?
Cl06 In1 Cl07 90.000(1) 37 . ?
Cl06 In1 Cl07 90.000(1) 25_556 . ?
Cl06 In1 Cl07 90.0 37 25_556 ?
Cl06 In1 Cl07 90.000(1) 13_556 . ?
Cl06 In1 Cl07 90.0 13_556 25_556 ?
Cl06 In1 Cl07 90.0 25_556 25_556 ?
Cl06 In1 Cl07 90.000(1) . . ?
Cl07 In1 Cl07 180.0 25_556 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au01 Cl06 2.308(5) . ?
Au01 Cl06 2.308(5) 13_556 ?
Au01 Cl06 2.308(5) 37 ?
Au01 Cl06 2.308(5) 25_556 ?
Au01 Cl07 2.851(12) 25_556 ?
Au01 Cl07 2.851(12) . ?
Cs02 Cl05 3.5610(11) 5 ?
Cs02 Cl05 3.5610(11) 9 ?
Cs02 Cl05 3.5610(11) . ?
Cs02 Cl06 3.7332(5) 13_556 ?
Cs02 Cl06 3.7332(5) . ?
Cs02 Cl06 3.7332(5) 9 ?
Cs02 Cl06 3.7332(5) 5 ?
Cs02 Cl06 3.7332(5) 21 ?
Cs02 Cl06 3.7332(5) 41_565 ?
Cs02 Cl07 3.8674(17) 33_565 ?
Cs02 Cl07 3.8674(17) 29_655 ?
Cs02 Cl07 3.8674(17) 25_556 ?
In03 Cl05 2.530(4) 33_666 ?
In03 Cl05 2.530(4) 25_666 ?
In03 Cl05 2.530(4) 5 ?
In03 Cl05 2.530(4) 9 ?
In03 Cl05 2.530(4) 29_666 ?
In03 Cl05 2.530(4) . ?
Au04 Cl07 2.391(12) 33_566 ?
Au04 Cl07 2.391(12) 9_546 ?
Au04 Cl07 2.391(12) 29_656 ?
Au04 Cl07 2.391(12) 25_557 ?
Au04 Cl07 2.391(12) 5_456 ?
Au04 Cl07 2.391(12) . ?
Cl06 In1 2.308(5) . ?
Cl07 In1 2.851(12) . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
10.6615 5.8343 8.4073 -0.0366 -0.1470 0.9885
-4.2462 2.7591 13.9050 0.1957 0.8216 0.5354
-14.0902 -4.4682 -0.1048 0.1638 0.6811 -0.7137
10.7299 0.3792 -10.1834 -0.2325 -0.9726 -0.0092
8.8277 9.4955 7.0800 0.2486 -0.1923 0.9493
6.2307 -4.5375 12.6215 -0.5533 0.4223 0.7180
-8.8048 -9.5890 -6.9814 -0.2557 0.1976 -0.9463
-5.1122 6.5167 -12.2508 0.6351 -0.4852 -0.6010
0.1232 12.3150 -8.1651 0.7934 -0.6075 -0.0387
12.8286 -0.2759 7.3393 -0.4617 -0.1936 0.8657
6.9786 -11.8968 -5.2966 -0.8890 -0.3686 -0.2716
-7.2751 11.8212 5.0621 0.8952 0.3713 0.2464
