#------------------------------------------------------------------------------ #$Date: 2021-06-14 02:33:39 +0300 (Mon, 14 Jun 2021) $ #$Revision: 266418 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/33/1563375.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_1563375 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_name_full 'Nano Letters' _journal_paper_doi 10.1021/acs.nanolett.1c01897 _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 Black (Eg=1.43eV)' _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 10.4914(5) _cell_length_b 10.4914(5) _cell_length_c 10.4914(5) _cell_measurement_reflns_used 886 _cell_measurement_temperature 293 _cell_measurement_theta_max 28.5300 _cell_measurement_theta_min 3.3470 _cell_volume 1154.78(10) _computing_cell_refinement 'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)' _computing_data_collection 'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)' _computing_data_reduction 'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)' _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 'CCD plate' _diffrn_detector_area_resol_mean 5.8140 _diffrn_detector_type 'Pilatus 200K' _diffrn_measured_fraction_theta_full 0.992 _diffrn_measured_fraction_theta_max 0.889 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames -------------------------------------------------------------------------- 1 \w -27.00 -2.00 0.50 2.13 -- 2.33 95.00-165.00 50 2 \w -9.00 34.00 0.50 2.13 -- 2.33 -99.00-120.00 86 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'ROD, Synergy Custom DW system, Pilatus 200K' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0354748000 _diffrn_orient_matrix_UB_12 -0.0321565000 _diffrn_orient_matrix_UB_13 -0.0477392000 _diffrn_orient_matrix_UB_21 0.0066483000 _diffrn_orient_matrix_UB_22 -0.0534446000 _diffrn_orient_matrix_UB_23 0.0408373000 _diffrn_orient_matrix_UB_31 -0.0572444000 _diffrn_orient_matrix_UB_32 -0.0261445000 _diffrn_orient_matrix_UB_33 -0.0247466000 _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 0.0366 _diffrn_reflns_av_unetI/netI 0.0266 _diffrn_reflns_Laue_measured_fraction_full 0.992 _diffrn_reflns_Laue_measured_fraction_max 0.889 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -4 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 2686 _diffrn_reflns_point_group_measured_fraction_full 0.992 _diffrn_reflns_point_group_measured_fraction_max 0.889 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 29.320 _diffrn_reflns_theta_min 3.363 _diffrn_source 'Rotating-anode X-ray tube' _diffrn_source_type 'Rigaku (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 19.365 _exptl_absorpt_correction_T_max 0.741 _exptl_absorpt_correction_T_min 0.169 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019) 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 black _exptl_crystal_colour_primary black _exptl_crystal_density_diffrn 3.940 _exptl_crystal_description plate _exptl_crystal_F_000 1181 _exptl_crystal_preparation 'HCl slow cooling' _exptl_crystal_recrystallization_method 'HCl slow cooling' _exptl_crystal_size_max 0.202 _exptl_crystal_size_mid 0.116 _exptl_crystal_size_min 0.031 _refine_diff_density_max 2.177 _refine_diff_density_min -1.209 _refine_diff_density_rms 0.255 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.115 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 18 _refine_ls_number_reflns 335 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.115 _refine_ls_R_factor_all 0.0640 _refine_ls_R_factor_gt 0.0512 _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/[\s^2^(Fo^2^)+(0.0417P)^2^+21.6585P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1214 _refine_ls_wR_factor_ref 0.1273 _reflns_Friedel_coverage 0.000 _reflns_number_gt 280 _reflns_number_total 335 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file nl1c01897_si_003.cif _cod_data_source_block Cs16Au7In3Cl23Black _cod_original_cell_volume 1154.78(17) _cod_original_formula_sum 'Au3.50 Cl23 Cs8 In1.50' _cod_database_code 1563375 _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. ; _reflns_odcompleteness_completeness 99.31 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 26.32 _olex2_refinement_description ; 1. Shared sites {Au01, In2} 2. Uiso/Uaniso restraints and constraints Uanis(Au01) = Uanis(In2) 3. Others Fixed Sof: Au01(0.05208) Cl07(0.10417) In2(0.01042) ; _shelx_res_file ; TITL jianbo07_t3_pp_0316_a.res in Pm-3m jianbo07_t3_pp_0316.res created by SHELXL-2018/3 at 18:34:23 on 09-May-2021 REM Old TITL Jianbo07_t3_pp_0316 in Pm-3m #221 REM SHELXT solution in Pm-3m: R1 0.138, Rweak 0.005, Alpha 0.050 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: Cl24 Cs10 Au3 CELL 0.71073 10.4914 10.4914 10.4914 90 90 90 ZERR 1 0.0005 0.0005 0.0005 0 0 0 LATT 1 SYMM -X,-Y,+Z SYMM -X,+Y,-Z SYMM +X,-Y,-Z SYMM +Z,+X,+Y SYMM +Z,-X,-Y SYMM -Z,-X,+Y SYMM -Z,+X,-Y SYMM +Y,+Z,+X SYMM -Y,+Z,-X SYMM +Y,-Z,-X SYMM -Y,-Z,+X SYMM +Y,+X,-Z SYMM -Y,-X,-Z SYMM +Y,-X,+Z SYMM -Y,+X,+Z SYMM +X,+Z,-Y SYMM -X,+Z,+Y SYMM -X,-Z,-Y SYMM +X,-Z,+Y SYMM +Z,+Y,-X SYMM +Z,-Y,+X SYMM -Z,+Y,+X SYMM -Z,-Y,-X SFAC Au Cl Cs In UNIT 3.5 23 8 1.5 EADP Au01 In2 EXYZ Au01 In2 L.S. 4 0 0 PLAN 2 CONF list 4 MORE -1 fmap 2 53 acta REM REM REM WGHT 0.041700 21.658499 FVAR 0.13499 PART 3 AU01 1 0.000000 0.000000 0.500000 10.05208 0.03055 0.03055 = 0.06874 0.00000 0.00000 0.00000 PART 0 AU02 1 0.000000 0.000000 0.000000 10.02083 0.07906 0.07906 = 0.07906 0.00000 0.00000 0.00000 IN03 4 0.500000 0.500000 0.500000 10.02083 0.02329 0.02329 = 0.02329 0.00000 0.00000 0.00000 CS04 3 0.259734 0.259734 0.740266 10.16667 0.05164 0.05164 = 0.05164 0.00513 0.00513 -0.00513 CL05 2 0.220316 0.000000 0.500000 10.25000 0.03945 0.04374 = 0.08507 0.00000 0.00000 0.00000 CL06 2 0.500000 0.500000 0.741587 10.12500 0.03421 0.03421 = 0.01963 0.00000 0.00000 0.00000 CL07 2 0.000000 0.000000 0.228585 10.10417 0.11562 0.11562 = 0.07154 0.00000 0.00000 0.00000 PART 4 IN2 4 0.000000 0.000000 0.500000 10.01042 0.03055 0.03055 = 0.06874 0.00000 0.00000 0.00000 HKLF 4 REM jianbo07_t3_pp_0316_a.res in Pm-3m REM wR2 = 0.1273, GooF = S = 1.115, Restrained GooF = 1.115 for all data REM R1 = 0.0512 for 280 Fo > 4sig(Fo) and 0.0640 for all 335 data REM 18 parameters refined using 0 restraints END WGHT 0.0417 21.6586 REM Highest difference peak 2.177, deepest hole -1.209, 1-sigma level 0.255 Q1 1 0.5000 0.5000 1.0000 10.06250 0.05 2.18 Q2 1 0.0000 0.0000 0.4140 10.12500 0.05 1.19 ; _shelx_res_checksum 5890 _shelx_hkl_file ; 1 -1 1 839.79 29.71 -2 0 0 41.22 1.74 -2 0 0 38.98 1.95 2 0 0 44.28 1.76 -2 0 -1 291.83 10.53 -1 0 -2 291.56 10.39 -2 0 -1 302.80 10.75 2 0 -1 286.54 10.54 -1 0 2 298.93 10.38 2 -1 1 47.03 2.49 1 -1 2 57.11 2.23 -2 -1 1 53.49 2.16 -1 1 -2 54.60 2.26 2 1 -1 49.79 2.31 -2 0 2 5904.79 206.32 0 2 -2 5916.89 206.34 2 0 2 5873.90 206.55 -2 0 -2 5943.17 206.34 1 -2 2 117.13 4.99 -1 2 -2 126.59 5.00 2 2 -1 130.16 4.72 2 -1 2 135.79 5.07 -2 2 -2 1823.79 63.93 2 -2 2 1798.39 63.98 -3 0 0 193.17 7.50 -3 0 0 192.12 7.77 -3 0 -1 14.36 0.94 -3 1 0 17.63 1.48 -3 0 1 14.65 1.49 3 1 0 14.56 0.94 -3 0 -1 14.04 1.13 3 0 -1 13.30 0.94 3 1 0 16.47 1.14 -3 -1 0 17.30 1.02 -3 -1 1 444.57 16.44 3 1 -1 450.74 16.72 1 -1 3 455.99 16.31 3 1 -1 473.17 16.38 3 -1 1 456.42 16.95 3 0 2 4.00 0.71 -3 0 -2 5.12 0.63 -2 0 3 3.71 0.42 0 -2 3 5.79 0.52 3 2 0 4.40 0.62 -3 0 2 4.03 0.54 -2 0 -3 4.81 0.48 2 1 3 19.09 0.99 3 -1 2 23.00 1.60 -1 2 -3 21.40 1.23 -1 3 -2 23.55 1.44 1 -2 3 20.30 1.22 2 1 -3 21.23 1.05 3 2 -1 20.67 1.26 3 1 2 22.96 1.18 -3 -1 2 20.92 1.42 2 -1 3 20.88 1.26 3 1 -2 22.26 1.20 -2 3 -2 242.01 9.22 2 3 -2 227.18 8.48 -3 -2 2 243.72 8.59 -3 2 -2 236.29 9.35 -2 2 -3 254.27 9.13 2 -2 3 245.34 9.09 3 -2 2 250.34 9.44 -3 0 -3 6.94 0.68 0 3 -3 6.13 0.63 -3 0 3 5.47 0.60 3 0 3 7.02 0.84 -3 1 3 227.24 8.77 3 1 3 241.31 8.70 3 1 -3 237.99 8.73 -1 3 -3 238.78 8.93 3 -1 3 238.77 9.04 -3 1 -3 235.00 9.20 3 3 -1 241.43 8.72 -3 -2 3 2.00 0.52 3 3 -2 1.99 0.62 -3 2 -3 2.22 0.87 -2 3 -3 2.93 0.91 3 -2 3 1.20 0.85 -3 3 -2 1.44 0.86 -3 3 -3 152.06 6.44 -4 0 0 9999.00 331.60 -4 0 0 9077.28 331.18 4 0 0 9790.61 331.99 4 1 0 22.31 1.39 -4 0 -1 25.19 1.41 -4 1 0 17.36 1.42 -4 1 0 21.63 2.09 -4 0 1 22.10 1.85 4 1 0 27.04 1.81 -4 -1 0 24.56 1.50 -4 0 -1 21.79 1.62 4 1 -1 20.01 1.30 -4 1 -1 20.26 1.70 -4 -1 1 17.68 1.31 -4 -1 -1 20.13 1.45 4 1 -1 19.83 1.66 4 1 1 17.00 1.37 -4 2 0 19.37 1.86 4 2 0 20.75 1.41 0 -2 4 21.08 1.07 -4 0 -2 20.42 1.60 -4 0 2 21.01 1.29 -4 0 -2 22.35 1.36 4 -1 2 129.25 5.62 -4 1 2 126.59 5.08 2 1 -4 129.41 4.75 -4 -1 2 114.55 5.24 4 1 2 127.09 4.99 4 2 -1 127.13 5.40 4 2 1 134.73 5.17 2 1 4 124.72 4.71 4 1 -2 129.66 5.05 2 -1 4 125.47 5.03 -4 -2 1 126.93 4.92 1 -2 4 127.22 4.93 -4 1 -2 132.04 5.19 -4 -2 2 3200.19 110.54 4 2 2 3079.10 110.85 4 -2 2 3212.97 111.43 4 2 2 3181.77 110.63 2 -2 4 3114.16 110.75 -4 0 3 99.31 4.04 0 -3 4 107.59 4.09 4 0 3 94.43 4.34 3 0 4 108.11 4.30 -4 0 -3 98.91 4.11 4 3 0 100.01 4.17 0 4 -3 96.73 4.06 3 1 -4 7.85 0.80 -4 1 3 6.86 0.90 3 -1 4 9.51 1.08 4 3 -1 7.08 0.90 -3 1 4 7.17 0.80 4 1 -3 7.97 0.91 -1 4 -3 4.29 0.88 -4 1 -3 5.99 1.00 -3 1 -4 8.09 0.94 1 -3 4 7.88 0.99 1 4 -3 5.44 0.64 -4 -1 3 6.51 1.29 4 3 1 6.54 0.91 3 1 4 6.88 0.72 4 1 3 7.35 0.84 4 -1 3 5.28 1.11 4 2 3 3.02 0.70 2 -3 4 0.87 0.95 3 -2 4 2.71 0.93 4 -2 3 1.14 1.07 -4 2 -3 2.26 1.02 -2 4 -3 2.14 0.93 -3 4 -2 2.03 1.02 -3 2 -4 2.48 0.88 -4 -2 3 3.19 0.64 3 4 -2 2.90 0.49 4 2 -3 1.39 0.70 -2 3 -4 2.50 0.88 4 3 -2 1.75 0.94 -4 3 -2 1.82 1.10 3 -3 4 6.13 1.26 -3 3 -4 5.89 1.15 -4 3 -3 6.76 1.31 -3 4 -3 6.28 1.16 0 4 -4 6273.69 213.29 -4 0 -4 5936.65 213.45 4 0 4 6029.44 213.78 -1 4 -4 4.64 0.93 4 1 4 3.10 0.97 4 1 -4 5.50 0.90 -4 1 4 4.62 0.86 4 1 4 5.70 0.85 4 4 -1 5.85 0.87 -4 1 -4 5.47 1.05 4 -1 4 7.18 1.13 4 2 -4 15.48 1.24 4 2 4 16.29 1.23 4 4 -2 15.60 1.20 -4 -2 4 15.04 1.30 -2 4 -4 15.99 1.49 -4 2 -4 16.25 1.63 4 -2 4 16.91 1.64 -4 4 -2 12.99 1.63 -4 3 -4 45.03 2.85 -3 4 -4 53.96 2.95 4 -3 4 48.49 3.02 -4 4 -4 3686.08 129.83 -5 0 0 4.46 1.10 -5 0 0 6.47 0.89 5 0 0 4.81 1.33 -5 0 -1 43.74 2.72 -5 1 0 48.28 2.57 -5 1 0 61.89 3.50 -5 0 1 49.46 3.04 5 1 0 55.05 3.21 -5 0 -1 48.93 2.48 5 1 0 54.22 2.54 -5 -1 0 51.66 2.65 5 1 1 511.62 18.63 -5 -1 -1 527.74 18.54 1 1 5 500.86 17.63 -5 1 -1 504.22 18.35 -5 -1 1 467.38 18.36 -5 1 1 529.16 19.25 1 1 -5 497.15 17.65 5 1 -1 512.05 18.24 -5 1 -1 476.14 18.79 -1 1 5 505.29 17.64 -5 0 -2 540.01 19.26 -5 0 2 593.66 20.56 5 2 0 488.51 19.20 5 2 0 543.40 19.59 -5 0 2 524.90 19.17 0 -2 5 524.47 18.89 -5 0 -2 568.79 19.77 -5 2 0 534.03 20.12 -2 1 5 37.96 1.58 -2 1 -5 38.48 1.72 2 1 -5 35.95 1.61 5 1 -2 37.27 2.05 2 -1 5 34.59 1.94 2 1 5 39.12 1.60 5 2 -1 28.73 2.42 -5 1 -2 36.27 2.12 5 -1 2 38.58 2.77 -5 1 2 36.41 2.05 -5 -2 1 35.42 1.90 5 2 -1 33.60 1.98 -5 2 -1 26.67 2.48 1 -2 5 34.68 1.81 5 2 1 30.51 2.07 5 1 2 37.98 2.01 -5 -1 2 37.67 2.26 5 2 2 12.10 1.17 5 2 2 13.55 1.30 -5 -2 2 13.62 1.10 5 2 -2 14.55 1.26 2 -2 5 13.13 1.18 -5 0 -3 13.07 1.26 5 3 0 13.22 1.43 3 0 5 12.46 1.24 -5 0 3 13.15 1.17 0 -3 5 11.90 1.00 -5 3 0 13.48 1.83 5 0 3 11.33 1.41 -5 1 3 331.48 12.02 1 -3 5 311.29 11.91 5 3 1 319.64 12.14 -5 1 -3 328.32 12.15 -1 5 -3 325.33 12.10 3 1 5 324.25 11.68 -3 1 -5 331.16 11.83 -5 -1 3 313.73 12.52 5 1 -3 325.41 12.05 -3 1 5 325.44 11.67 3 -1 5 326.66 12.09 5 1 3 305.70 11.95 5 3 -1 316.69 12.36 3 1 -5 327.05 11.75 5 -1 3 308.98 12.56 -5 -2 3 28.49 1.72 3 -2 5 30.72 1.95 5 2 -3 28.07 1.84 2 -3 5 30.36 1.95 5 2 3 26.64 1.74 3 2 5 31.38 1.58 3 2 -5 32.50 1.63 -2 5 -3 29.44 2.02 5 3 2 33.73 2.03 5 3 -2 35.80 2.35 5 -2 3 24.87 2.38 3 -3 5 176.07 7.22 5 3 3 193.02 7.14 -3 5 -3 179.57 7.29 -5 3 -3 206.92 7.77 3 5 -3 160.61 6.30 5 4 0 2.89 1.00 0 5 -4 2.16 0.81 5 0 4 1.11 1.05 4 0 5 2.11 1.05 5 1 4 20.39 1.80 4 1 5 20.52 1.40 4 -1 5 20.51 1.77 5 1 4 19.46 1.53 -1 5 -4 21.75 1.62 5 4 1 20.86 1.66 -4 1 5 22.19 1.40 5 4 -1 18.54 1.55 -4 1 -5 23.34 1.59 4 1 -5 19.17 1.46 5 1 -4 22.26 1.69 -5 -1 4 24.97 2.18 -5 1 4 25.40 1.59 4 1 5 18.28 1.60 -5 1 -4 20.82 1.74 5 -1 4 23.15 1.89 -4 5 -2 293.80 11.40 -5 -2 4 298.07 10.67 4 2 5 293.19 10.42 -4 2 5 279.37 10.47 4 5 -2 268.88 10.33 5 2 -4 281.45 10.60 5 -2 4 268.60 11.26 4 -2 5 273.92 10.91 5 2 4 279.88 10.51 -5 2 -4 284.17 11.30 -5 2 -4 278.10 10.92 -2 4 -5 272.00 10.71 -2 5 -4 297.92 10.76 4 2 -5 275.88 10.44 -5 2 4 279.70 10.64 -5 4 -2 268.69 11.24 5 4 -2 267.24 10.82 5 3 4 7.52 1.13 4 5 -3 3.54 0.91 5 -3 4 3.23 1.54 -3 5 -4 5.05 1.34 5 3 -4 6.07 1.23 -4 5 -3 2.94 1.37 -4 -3 5 3.68 0.48 4 -3 5 2.30 1.50 -4 3 -5 1.75 1.63 -5 -3 4 5.46 0.71 -3 4 -5 4.52 1.35 -5 3 -4 4.17 1.60 -5 4 -3 2.71 1.42 -5 4 -4 6.48 1.56 -4 5 -4 4.12 1.39 -4 4 -5 6.21 1.76 5 0 5 48.43 3.01 5 5 0 59.57 2.86 -1 5 -5 344.38 12.70 5 -1 5 335.47 13.11 -5 1 5 343.51 12.61 5 1 5 336.54 12.99 -5 1 -5 336.37 12.82 -5 5 -1 369.89 13.70 5 5 -1 329.82 12.70 -5 5 -2 18.52 2.22 5 2 5 15.08 1.69 5 2 5 14.95 1.38 -5 2 -5 14.62 1.77 -5 -2 5 12.59 1.60 5 5 -2 16.27 1.53 5 -2 5 10.50 1.76 5 2 -5 11.93 1.44 -2 5 -5 16.41 1.72 -5 2 5 13.81 1.47 -5 -3 5 218.60 8.54 -3 5 -5 261.96 9.62 -5 5 -3 236.56 9.76 5 3 5 234.70 9.02 -5 3 -5 265.84 10.07 5 -3 5 230.64 9.84 5 3 -5 254.65 9.22 -5 5 -4 24.68 2.25 -4 5 -5 24.37 2.19 -5 4 -5 25.74 2.56 -5 5 -5 244.67 10.04 -6 0 0 42.21 2.76 -6 0 0 44.08 2.41 -6 0 -1 53.48 3.12 6 0 1 57.23 3.71 6 1 0 58.85 3.65 -6 1 0 63.36 3.79 6 1 0 54.01 2.89 -6 0 1 51.69 3.38 -6 -1 0 49.74 2.97 -6 0 -1 59.73 2.89 -6 -1 -1 3.69 1.17 6 1 -1 -0.07 0.95 -6 1 -1 1.58 1.32 -6 -1 1 0.31 1.03 6 1 1 2.64 1.23 -6 1 1 1.44 1.52 -6 1 -1 3.53 1.14 6 2 0 2108.17 76.46 -6 2 0 2042.69 77.27 -6 0 -2 2155.89 76.99 -6 0 2 2178.00 76.38 0 -2 6 2177.00 76.05 -6 0 -2 2197.12 76.48 6 2 0 2233.26 77.16 -6 0 2 2261.30 77.50 -6 1 2 40.27 2.32 -6 2 -1 41.74 3.00 -6 1 -2 32.71 2.66 6 2 1 37.52 2.51 6 2 -1 42.63 2.38 6 2 -1 35.16 2.89 6 1 2 39.94 2.60 -6 1 2 37.31 3.04 -6 2 -1 43.00 2.66 2 -1 6 41.78 2.22 -6 1 -2 39.05 2.44 -6 -2 1 38.28 2.24 -2 1 6 40.27 1.65 -6 -1 2 32.37 2.37 6 1 -2 40.82 2.36 1 -2 6 43.74 2.08 -2 1 -6 40.76 1.74 -6 2 1 42.96 3.07 6 1 2 36.16 2.25 2 2 -6 280.83 10.24 -6 2 2 284.81 10.97 6 2 -2 290.02 10.84 -6 2 -2 283.04 11.14 2 -2 6 277.83 10.64 6 2 2 285.61 10.75 -6 -2 2 279.25 10.68 6 2 2 283.75 11.04 2 2 6 282.17 10.21 -6 3 0 5.36 1.70 -6 0 -3 6.88 1.24 3 0 6 5.66 1.07 6 3 0 6.96 1.28 -6 0 3 6.77 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5 4 11.99 2.62 10 4 5 16.15 2.89 -4 10 -5 14.02 2.40 10 5 4 12.48 2.65 10 5 -4 12.60 2.90 -5 4 10 15.14 2.01 -5 10 -4 15.92 2.72 -10 4 -5 10.51 3.45 5 -4 10 15.06 2.93 -10 4 5 12.26 2.72 10 4 5 10.72 2.59 10 4 -5 12.25 3.13 -4 5 10 9.08 1.74 5 5 10 7.71 2.12 -10 5 -5 11.53 3.24 10 5 5 11.08 2.70 10 5 -5 12.65 3.21 -10 5 -5 12.53 3.71 10 5 5 15.91 2.90 -10 5 5 13.00 3.13 -5 10 -5 18.02 2.61 0 10 -6 215.93 8.28 6 0 10 215.37 9.36 -10 0 6 213.52 10.20 10 6 0 227.27 10.69 10 0 6 213.07 10.47 6 10 -1 4.24 1.65 -1 10 -6 3.05 1.46 6 1 10 2.88 2.21 10 6 -1 2.56 2.34 -10 -1 6 1.90 2.13 6 -1 10 0.86 2.20 10 6 1 0.19 2.73 -10 1 6 0.21 3.10 -10 6 1 1.02 2.87 10 -1 6 -0.60 3.14 10 6 -1 -4.20 3.43 10 -2 6 0.19 3.00 6 2 10 4.53 2.25 6 10 -2 1.23 1.73 -10 -2 6 2.40 1.81 -2 10 -6 4.61 1.58 10 6 2 5.80 2.29 10 6 -2 4.21 2.42 -10 6 -2 5.75 2.69 10 6 2 8.79 2.71 6 -2 10 1.35 2.25 -10 6 -2 2.74 3.19 -10 6 2 0.21 3.43 -10 6 2 7.84 3.18 -10 2 6 -0.42 3.06 -6 10 -2 4.86 2.85 -10 3 6 11.01 3.67 6 3 10 12.24 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0 12.72 3.45 -10 8 0 10.07 3.24 10 8 -1 4.75 2.77 8 10 1 2.64 2.10 10 8 1 0.51 2.61 -10 8 -1 3.01 2.89 -10 1 8 -1.12 3.48 -8 10 -1 -0.23 3.71 8 10 2 82.35 5.24 10 8 2 92.35 5.41 10 8 -2 95.21 5.56 10 8 2 75.07 5.26 -10 8 -2 80.64 5.45 -8 10 -2 88.45 5.82 -10 2 8 87.43 6.34 8 10 3 6.88 3.98 10 8 3 3.17 2.54 10 8 3 2.89 2.53 -10 8 -3 7.14 2.88 10 8 -3 6.05 3.07 -8 10 -3 4.64 2.79 -8 10 -4 12.90 2.90 -10 4 -8 7.91 4.21 -10 4 8 13.98 3.06 -8 10 -5 1.45 2.74 -10 5 8 2.78 2.98 -8 10 -6 38.36 3.86 10 6 8 36.74 4.04 10 9 2 4.78 2.62 -11 0 0 66.55 4.86 -11 0 -1 -1.12 2.59 -11 0 1 -0.17 2.43 -11 1 0 1.28 2.82 -11 -1 0 0.77 2.16 1 -1 11 41.41 2.80 -11 -1 1 34.89 3.47 -11 1 -1 39.42 4.41 -11 1 1 47.00 4.49 0 -2 11 13.50 1.70 -11 0 2 13.02 3.00 -11 2 0 17.89 3.21 2 0 11 10.09 1.94 -11 1 -2 -0.66 2.92 2 -1 11 1.52 1.70 -11 -1 2 -0.43 1.99 1 -2 11 1.13 1.46 -11 2 -1 0.60 2.60 -11 1 2 0.20 2.77 -11 2 1 -0.18 2.48 -11 2 -1 2.11 2.43 -1 -2 11 1.37 1.28 -11 -2 2 75.61 4.43 -11 2 -2 71.82 5.46 -11 2 -2 69.08 4.79 -11 2 2 78.69 4.67 2 -2 11 73.00 3.89 -11 2 2 74.32 5.08 11 2 2 71.51 5.61 3 0 11 2.77 1.77 -11 0 3 0.17 2.39 0 -3 11 1.71 1.36 -11 3 0 0.53 2.50 11 1 3 20.56 3.75 11 3 1 23.91 3.84 -11 -1 3 23.42 2.95 -11 3 -1 24.53 3.49 -11 3 -1 26.56 3.36 -11 1 3 22.36 3.56 -11 3 1 25.46 3.33 3 -1 11 23.44 2.43 -1 -3 11 19.83 1.77 1 -3 11 23.49 2.05 -11 1 -3 27.01 3.97 -11 -2 3 0.48 1.88 -11 2 -3 -2.39 3.10 -11 3 -2 2.20 2.59 -11 2 -3 -1.24 2.35 3 -2 11 1.58 1.86 -11 2 3 1.74 2.13 2 -3 11 1.87 1.63 -11 3 -2 3.14 2.66 -11 3 2 -0.43 2.32 -11 2 3 0.37 2.55 -11 3 2 1.85 2.70 11 2 3 -0.22 3.02 11 3 2 -3.08 3.21 -3 11 -3 13.44 2.29 -11 3 -3 20.74 3.47 3 -3 11 17.96 2.36 -11 3 3 12.84 3.12 -11 3 -3 15.29 3.27 -11 3 3 20.81 2.93 11 3 3 9.40 3.35 11 0 4 38.26 4.43 4 0 11 32.89 2.88 -11 0 4 32.06 3.66 -11 4 0 39.69 3.93 0 11 -4 36.82 2.92 11 4 -1 0.14 2.44 4 1 11 0.11 1.94 -11 -1 4 -1.37 2.18 4 -1 11 0.10 1.88 -11 4 -1 1.45 2.55 -11 1 4 4.18 2.97 -11 4 1 1.73 2.72 -11 4 -1 1.76 2.96 -1 11 -4 1.16 1.88 11 1 4 -1.99 3.37 11 4 1 -3.14 3.31 1 11 -4 0.53 2.04 11 4 -2 10.74 2.76 -11 -2 4 15.64 2.42 -11 4 -2 7.84 2.90 4 -2 11 12.65 2.28 -11 2 4 15.74 2.54 -11 2 -4 10.56 2.78 -11 2 4 10.39 3.08 -11 4 2 9.84 3.11 2 -4 11 8.14 1.97 -11 4 -2 10.80 3.53 11 4 2 8.85 3.37 11 2 4 7.63 3.41 -2 11 -4 8.72 2.15 -11 4 2 6.41 2.82 4 2 11 9.51 2.33 11 4 2 8.87 2.49 -11 3 4 0.91 2.31 4 -3 11 0.23 2.13 -11 3 4 -2.73 3.17 11 4 3 -1.89 3.15 -11 4 3 0.44 3.17 11 3 4 -4.01 3.36 3 -4 11 -1.49 2.10 -3 11 -4 0.11 2.06 -11 4 -3 0.63 3.14 11 4 3 0.26 2.30 -11 3 -4 -4.24 3.05 -4 11 -3 -2.59 2.28 11 4 -3 -0.59 2.71 -11 4 3 -2.70 2.68 -11 4 -4 19.81 3.98 -11 4 4 17.34 3.11 11 4 4 20.54 3.66 -4 11 -4 16.83 2.56 -11 4 4 22.01 4.21 4 -4 11 20.97 2.92 11 4 4 16.06 3.02 11 4 -4 19.16 3.38 11 5 0 -0.91 3.57 5 0 11 3.20 2.15 -11 0 5 1.72 2.63 0 11 -5 1.49 2.00 -11 5 0 4.07 2.87 11 5 -1 30.93 3.57 -11 1 5 35.86 4.26 5 1 11 37.16 3.21 -11 -1 5 35.35 3.36 5 -1 11 34.40 3.09 -11 5 -1 35.21 3.92 -1 11 -5 39.84 2.98 11 5 1 26.71 4.29 -11 5 1 41.95 4.34 5 2 11 2.18 2.16 -5 11 -2 1.51 2.89 -11 -2 5 4.11 1.99 11 5 2 -0.68 2.60 11 5 -2 2.06 2.69 5 -2 11 0.12 2.28 -2 11 -5 4.89 2.07 -11 2 5 2.87 3.10 -11 5 2 -1.97 3.46 11 5 2 0.21 3.24 11 5 3 17.75 3.00 11 5 -3 24.15 3.50 -11 3 -5 18.69 3.67 11 5 3 22.90 3.82 5 -3 11 19.48 2.97 -11 3 5 26.69 3.09 -11 3 5 24.46 4.13 -11 5 3 19.07 4.16 -3 11 -5 27.91 2.82 -5 11 -3 13.94 2.93 -11 4 -5 2.57 2.95 11 5 4 -2.01 2.58 -11 5 -4 0.36 2.78 11 5 -4 -0.79 2.96 -4 11 -5 3.00 2.27 -5 11 -4 1.97 2.27 -11 4 5 -1.73 3.62 -11 5 4 2.45 3.63 5 -4 11 1.78 2.66 -11 5 -5 36.66 4.08 -5 11 -5 30.24 3.07 -11 5 5 27.82 4.76 11 5 5 22.01 3.25 11 5 -5 34.44 4.02 6 0 11 7.36 2.57 -11 0 6 7.80 3.00 -11 6 0 9.02 3.28 11 6 0 4.60 3.54 6 1 11 1.27 2.35 -11 -1 6 -2.37 2.40 6 -1 11 0.52 2.29 -11 1 6 -0.88 3.36 -11 6 1 -1.66 3.14 11 6 -1 0.29 2.63 11 6 1 -3.25 3.76 11 6 -2 34.90 3.78 11 6 2 31.46 4.12 11 6 2 27.02 3.41 -11 2 6 21.42 3.99 -11 6 2 27.24 4.26 6 -2 11 32.85 3.51 -6 11 -2 35.32 4.24 -11 3 6 4.74 2.43 -11 6 -3 4.67 3.11 -11 3 -6 2.49 3.16 11 6 3 5.49 3.10 11 6 3 1.52 2.56 11 6 -3 1.40 2.83 6 -3 11 -0.15 2.89 -6 11 -3 -0.61 2.74 -11 3 6 -1.66 3.59 -11 6 3 -1.38 3.54 -4 11 -6 2.75 2.31 11 6 4 6.69 2.78 11 6 -4 6.23 3.07 -6 11 -4 5.47 2.52 -11 6 4 3.02 3.71 -11 4 6 2.04 3.83 6 -4 11 5.05 3.05 -11 5 6 -0.54 4.43 -5 11 -6 1.61 2.39 11 6 5 -0.83 2.78 11 6 -5 -4.47 3.54 -6 11 -5 3.24 2.46 11 5 6 -3.10 2.78 11 5 -6 -2.69 3.36 -6 11 -6 9.64 2.72 11 7 0 0.47 3.88 -11 1 7 12.67 3.97 11 7 1 10.70 3.72 7 11 1 9.09 2.25 11 7 2 0.20 3.16 -11 2 7 -0.93 3.57 -7 11 -2 -2.35 3.68 -7 11 -3 7.98 2.96 -11 3 7 7.74 3.78 -7 11 -4 1.53 2.48 -11 4 7 -3.05 4.42 -7 11 -5 14.06 2.89 -7 11 -6 0.13 2.72 -11 3 8 1.52 3.91 -12 0 0 339.94 14.77 -12 0 1 9.77 3.10 -12 1 0 5.22 3.48 0 -1 12 5.96 1.84 -12 0 -1 3.86 3.14 -12 -1 1 5.62 2.60 1 -1 12 0.67 1.77 -12 1 -1 2.92 3.57 -12 1 1 2.83 3.48 2 0 12 10.73 2.21 -12 0 2 8.65 2.92 -12 2 0 5.23 3.06 -12 1 -2 0.74 3.67 -12 -1 2 3.65 2.56 2 -1 12 5.58 1.98 -12 2 -1 0.63 3.15 1 -2 12 2.39 1.70 -12 1 2 4.47 3.27 -12 2 1 1.17 2.92 -12 2 -2 102.34 6.79 2 -2 12 95.12 4.87 -12 2 2 96.62 6.11 3 0 12 4.03 2.19 -12 0 3 -1.45 2.80 -12 3 0 4.75 3.01 -12 -1 3 -1.52 2.50 3 -1 12 2.99 2.13 -12 3 -1 0.58 2.94 -12 1 3 -0.64 3.17 -12 3 1 2.22 2.86 3 1 12 1.17 2.10 -12 2 -3 3.17 3.45 12 3 2 -3.05 3.66 -12 3 -2 4.76 3.24 3 -2 12 4.87 1.98 -12 2 3 4.04 3.00 -12 3 2 7.17 2.97 -12 -2 3 3.22 2.31 -3 12 -3 -1.02 1.94 -12 3 -3 -0.21 3.34 -12 3 3 0.20 2.89 4 0 12 209.13 9.12 -12 0 4 209.46 10.02 -12 4 0 224.90 10.32 4 1 12 5.77 2.46 12 4 1 0.45 3.48 -12 -1 4 3.61 2.48 -12 4 -1 6.45 3.33 4 -1 12 3.76 2.28 -12 1 4 7.95 3.44 -12 4 1 7.43 3.15 12 4 -1 5.38 2.87 4 2 12 8.33 2.46 -12 -2 4 10.81 2.43 -12 4 -2 9.68 3.35 4 -2 12 8.73 2.35 -12 2 4 7.38 3.25 -12 4 2 5.94 3.24 -2 12 -4 3.98 2.22 12 4 2 2.46 3.77 -12 3 4 5.36 3.35 -12 4 3 2.01 3.51 -3 12 -4 0.11 2.20 -4 12 -3 -0.69 2.25 -12 4 4 136.18 8.04 -4 12 -4 120.01 6.07 5 0 12 8.01 2.65 -12 0 5 5.90 3.14 -12 5 0 15.76 3.69 12 5 -1 4.09 3.03 -12 -1 5 -0.14 2.50 5 -1 12 3.29 2.36 -12 1 5 8.57 3.49 -12 5 1 3.98 3.45 12 5 1 1.52 3.88 -5 12 -2 2.73 3.03 5 -2 12 8.12 2.66 -12 2 5 5.88 3.44 -12 5 2 6.99 3.51 -12 3 5 2.24 3.47 -5 12 -3 0.52 2.40 -5 12 -4 10.30 2.48 -12 4 5 5.62 4.11 -6 12 -1 0.81 6.91 -12 1 6 3.79 3.56 12 6 1 -4.59 4.16 -12 2 6 39.50 5.00 -6 12 -2 53.14 5.22 -12 3 6 0.23 3.64 -6 12 -3 0.89 2.73 -6 12 -4 6.41 2.57 -12 2 7 3.94 3.77 -12 3 7 -2.67 4.00 -13 0 0 4.76 3.50 -13 0 1 6.03 3.42 -13 1 0 8.71 4.14 -13 1 -1 55.45 5.89 -13 1 1 50.14 5.35 -13 0 2 37.83 4.50 -13 2 0 38.75 4.68 2 0 13 35.54 3.24 -13 2 -1 1.34 3.47 -13 1 2 -4.28 3.52 -13 2 1 0.21 3.24 2 1 13 2.64 2.20 -13 -1 2 1.54 2.80 -13 2 2 -1.44 3.29 3 0 13 1.53 2.35 -13 0 3 0.57 3.07 -13 1 3 39.20 4.79 -13 -1 3 36.22 3.99 3 1 13 34.35 3.41 -13 2 3 -0.83 3.37 -13 0 4 3.93 3.34 -13 -1 4 3.84 2.96 -13 1 4 0.23 3.88 -13 2 4 23.11 4.03 -4 13 -3 -0.57 1.87 -13 1 5 43.89 5.40 -13 2 5 4.09 3.55 -5 13 -2 -2.79 2.88 -5 13 -3 13.65 2.58 0 0 0 0.00 0.00 TITL Jianbo07_t3_pp_0316 in Pm-3m REM Pm-3m (#221 in standard setting) CELL 0.71073 10.491350 10.491350 10.491350 90.0000 90.0000 90.0000 ZERR 8.00 0.000520 0.000520 0.000520 0.0000 0.0000 0.0000 LATT 1 SYMM -x,-y, z SYMM -x, y,-z SYMM x,-y,-z SYMM z, x, y SYMM z,-x,-y SYMM -z,-x, y SYMM -z, x,-y SYMM y, z, x SYMM -y, z,-x SYMM y,-z,-x SYMM -y,-z, x SYMM y, x,-z SYMM -y,-x,-z SYMM y,-x, z SYMM -y, x, z SYMM x, z,-y SYMM -x, z, y SYMM -x,-z,-y SYMM x,-z, y SYMM z, y,-x SYMM z,-y, x SYMM -z, y, x SYMM -z,-y,-x SFAC Cl In Cs Au UNIT 8.00 8.00 8.00 8.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 61194 _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 2.008 _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 0.0433(5) Uani 0.8333 16 d S T P . 3 Au02 Au 0.000000 0.000000 0.000000 0.0791(12) Uani 1 48 d S T P . . In03 In 0.500000 0.500000 0.500000 0.0233(8) Uani 1 48 d S T P . . Cs04 Cs 0.25973(9) 0.25973(9) 0.74027(9) 0.0516(5) Uani 1 6 d S T P . . Cl05 Cl 0.2203(5) 0.000000 0.500000 0.0561(13) Uani 1 4 d S T P . . Cl06 Cl 0.500000 0.500000 0.7416(5) 0.0293(11) Uani 1 8 d S T P . . Cl07 Cl 0.000000 0.000000 0.2286(13) 0.101(4) Uani 0.8334 8 d S T P . . In2 In 0.000000 0.000000 0.500000 0.0433(5) Uani 0.1667 16 d S T P . 4 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au01 0.0305(6) 0.0305(6) 0.0687(12) 0.000 0.000 0.000 Au02 0.0791(12) 0.0791(12) 0.0791(12) 0.000 0.000 0.000 In03 0.0233(8) 0.0233(8) 0.0233(8) 0.000 0.000 0.000 Cs04 0.0516(5) 0.0516(5) 0.0516(5) 0.0051(4) 0.0051(4) -0.0051(4) Cl05 0.039(2) 0.044(3) 0.085(4) 0.000 0.000 0.000 Cl06 0.0342(17) 0.0342(17) 0.020(2) 0.000 0.000 0.000 Cl07 0.116(7) 0.116(7) 0.072(8) 0.000 0.000 0.000 In2 0.0305(6) 0.0305(6) 0.0687(12) 0.000 0.000 0.000 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 -12 1 9 0.0315 11 -1 -10 0.0769 -12 0 9 0.0349 -2 -6 -14 0.1140 8 -11 6 0.0180 11 9 4 0.0433 -8 10 -7 0.0102 12 -1 -8 0.0740 0 6 13 0.0332 14 5 2 0.0553 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 Cl05 Au01 Cl05 90.0 . 37 ? Cl05 Au01 Cl05 90.000(1) 37 25_556 ? Cl05 Au01 Cl05 180.0 . 25_556 ? Cl05 Au01 Cl05 90.000(1) . 13_556 ? Cl05 Au01 Cl05 180.0 37 13_556 ? Cl05 Au01 Cl05 90.0 13_556 25_556 ? Cl05 Au01 Cl07 90.0 13_556 . ? Cl05 Au01 Cl07 90.0 . . ? Cl05 Au01 Cl07 90.000(1) 25_556 25_556 ? Cl05 Au01 Cl07 90.000(1) 37 25_556 ? Cl05 Au01 Cl07 90.0 37 . ? Cl05 Au01 Cl07 90.000(1) 13_556 25_556 ? Cl05 Au01 Cl07 90.0 25_556 . ? Cl05 Au01 Cl07 90.000(1) . 25_556 ? Cl07 Au01 Cl07 180.0 25_556 . ? Cl07 Au02 Cl07 90.0 . 33 ? Cl07 Au02 Cl07 180.0 5 29 ? Cl07 Au02 Cl07 90.0 5 9 ? Cl07 Au02 Cl07 180.0 . 25 ? Cl07 Au02 Cl07 180.0 33 9 ? Cl07 Au02 Cl07 90.0 33 25 ? Cl07 Au02 Cl07 90.0 25 29 ? Cl07 Au02 Cl07 90.0 . 5 ? Cl07 Au02 Cl07 90.0 . 9 ? Cl07 Au02 Cl07 90.0 33 5 ? Cl07 Au02 Cl07 90.0 25 9 ? Cl07 Au02 Cl07 90.0 25 5 ? Cl07 Au02 Cl07 90.0 29 9 ? Cl07 Au02 Cl07 90.0 33 29 ? Cl07 Au02 Cl07 90.0 . 29 ? Cs04 In03 Cs04 109.5 27_565 28_655 ? Cs04 In03 Cs04 109.5 2_665 3_656 ? Cs04 In03 Cs04 70.5 2_665 28_655 ? Cs04 In03 Cs04 109.471(1) . 2_665 ? Cs04 In03 Cs04 180.0 27_565 3_656 ? Cs04 In03 Cs04 70.529(1) . 26_556 ? Cs04 In03 Cs04 109.5 . 3_656 ? Cs04 In03 Cs04 180.0 2_665 26_556 ? Cs04 In03 Cs04 70.5 26_556 3_656 ? Cs04 In03 Cs04 70.5 . 27_565 ? Cs04 In03 Cs04 70.5 . 28_655 ? Cs04 In03 Cs04 70.5 2_665 27_565 ? Cs04 In03 Cs04 109.5 26_556 28_655 ? Cs04 In03 Cs04 109.5 26_556 27_565 ? Cs04 In03 Cs04 70.5 3_656 28_655 ? Cl06 In03 Cs04 54.7 29_666 26_556 ? Cl06 In03 Cs04 54.7 33_666 26_556 ? Cl06 In03 Cs04 54.7 . 28_655 ? Cl06 In03 Cs04 125.3 5 26_556 ? Cl06 In03 Cs04 54.7 9 2_665 ? Cl06 In03 Cs04 54.7 25_666 26_556 ? Cl06 In03 Cs04 54.7 5 28_655 ? Cl06 In03 Cs04 125.3 9 . ? Cl06 In03 Cs04 54.7 5 3_656 ? Cl06 In03 Cs04 54.7 29_666 . ? Cl06 In03 Cs04 54.7 . . ? Cl06 In03 Cs04 54.7 . 27_565 ? Cl06 In03 Cs04 125.3 9 28_655 ? Cl06 In03 Cs04 125.3 33_666 27_565 ? Cl06 In03 Cs04 54.7 33_666 . ? Cl06 In03 Cs04 54.7 9 27_565 ? Cl06 In03 Cs04 125.3 29_666 3_656 ? Cl06 In03 Cs04 54.7 29_666 27_565 ? Cl06 In03 Cs04 54.7 25_666 3_656 ? Cl06 In03 Cs04 125.3 5 27_565 ? Cl06 In03 Cs04 125.3 29_666 2_665 ? Cl06 In03 Cs04 125.3 25_666 27_565 ? Cl06 In03 Cs04 125.3 25_666 2_665 ? Cl06 In03 Cs04 125.3 5 . ? Cl06 In03 Cs04 54.7 33_666 28_655 ? Cl06 In03 Cs04 125.3 25_666 . ? Cl06 In03 Cs04 125.3 29_666 28_655 ? Cl06 In03 Cs04 54.7 . 2_665 ? Cl06 In03 Cs04 125.3 25_666 28_655 ? Cl06 In03 Cs04 125.3 . 3_656 ? Cl06 In03 Cs04 125.3 . 26_556 ? Cl06 In03 Cs04 54.7 33_666 3_656 ? Cl06 In03 Cs04 125.3 9 26_556 ? Cl06 In03 Cs04 125.3 9 3_656 ? Cl06 In03 Cs04 54.7 5 2_665 ? Cl06 In03 Cs04 125.3 33_666 2_665 ? Cl06 In03 Cl06 90.000(1) 33_666 29_666 ? Cl06 In03 Cl06 90.0 9 25_666 ? Cl06 In03 Cl06 90.0 . 9 ? Cl06 In03 Cl06 90.0 9 29_666 ? Cl06 In03 Cl06 90.0 5 25_666 ? Cl06 In03 Cl06 90.000(1) . 5 ? Cl06 In03 Cl06 90.0 33_666 25_666 ? Cl06 In03 Cl06 90.0 33_666 5 ? Cl06 In03 Cl06 90.0 29_666 25_666 ? Cl06 In03 Cl06 90.000(1) 9 5 ? Cl06 In03 Cl06 90.0 . 33_666 ? Cl06 In03 Cl06 180.0 29_666 5 ? Cl06 In03 Cl06 90.0 . 29_666 ? Cl06 In03 Cl06 180.0 . 25_666 ? Cl06 In03 Cl06 180.0 33_666 9 ? Cl05 Cs04 Cl05 166.53(16) 13_556 5_556 ? Cl05 Cs04 Cl05 67.49(12) 13_556 33_566 ? Cl05 Cs04 Cl05 166.53(15) 21_556 33_566 ? Cl05 Cs04 Cl05 67.49(12) 17_556 5_556 ? Cl05 Cs04 Cl05 119.099(17) 5_556 33_566 ? Cl05 Cs04 Cl05 51.90(13) 13_556 . ? Cl05 Cs04 Cl05 67.49(12) . 21_556 ? Cl05 Cs04 Cl05 166.53(16) 17_556 . ? Cl05 Cs04 Cl05 51.90(13) 17_556 33_566 ? Cl05 Cs04 Cl05 119.099(17) 5_556 . ? Cl05 Cs04 Cl05 119.099(17) . 33_566 ? Cl05 Cs04 Cl05 119.099(17) 17_556 21_556 ? Cl05 Cs04 Cl05 51.90(13) 5_556 21_556 ? Cl05 Cs04 Cl05 119.099(17) 13_556 17_556 ? Cl05 Cs04 Cl05 119.099(17) 13_556 21_556 ? Cl05 Cs04 Cl07 109.62(17) 33_566 5_556 ? Cl05 Cs04 Cl07 57.65(18) 21_556 5_556 ? Cl05 Cs04 Cl07 109.62(18) 13_556 5_556 ? Cl05 Cs04 Cl07 109.62(18) 17_556 25_556 ? Cl05 Cs04 Cl07 109.62(17) 21_556 9_556 ? Cl05 Cs04 Cl07 109.62(17) 5_556 25_556 ? Cl05 Cs04 Cl07 57.65(18) 5_556 5_556 ? Cl05 Cs04 Cl07 57.65(18) . 25_556 ? Cl05 Cs04 Cl07 109.62(18) . 9_556 ? Cl05 Cs04 Cl07 87.26(3) 21_556 25_556 ? Cl05 Cs04 Cl07 57.65(18) 33_566 9_556 ? Cl05 Cs04 Cl07 87.26(3) 33_566 25_556 ? Cl05 Cs04 Cl07 87.26(3) 17_556 5_556 ? Cl05 Cs04 Cl07 87.26(3) 13_556 9_556 ? Cl05 Cs04 Cl07 87.26(3) . 5_556 ? Cl05 Cs04 Cl07 57.65(18) 17_556 9_556 ? Cl05 Cs04 Cl07 87.26(3) 5_556 9_556 ? Cl05 Cs04 Cl07 57.65(18) 13_556 25_556 ? Cl06 Cs04 Cl05 126.64(10) 29_666 5_556 ? Cl06 Cs04 Cl05 66.31(9) . 5_556 ? Cl06 Cs04 Cl05 92.191(19) 29_666 17_556 ? Cl06 Cs04 Cl05 126.64(10) . . ? Cl06 Cs04 Cl05 66.31(9) . 17_556 ? Cl06 Cs04 Cl05 92.19(2) 29_666 . ? Cl06 Cs04 Cl05 126.64(10) 33_666 33_566 ? Cl06 Cs04 Cl05 126.64(10) . 13_556 ? Cl06 Cs04 Cl05 66.31(9) 33_666 . ? Cl06 Cs04 Cl05 92.19(2) 33_666 13_556 ? Cl06 Cs04 Cl05 126.64(10) 33_666 17_556 ? Cl06 Cs04 Cl05 66.31(9) 29_666 13_556 ? Cl06 Cs04 Cl05 92.19(2) . 33_566 ? Cl06 Cs04 Cl05 92.191(19) . 21_556 ? Cl06 Cs04 Cl05 66.31(9) 29_666 33_566 ? Cl06 Cs04 Cl05 92.191(19) 33_666 5_556 ? Cl06 Cs04 Cl05 126.64(10) 29_666 21_556 ? Cl06 Cs04 Cl05 66.31(9) 33_666 21_556 ? Cl06 Cs04 Cl06 60.36(13) . 33_666 ? Cl06 Cs04 Cl06 60.36(13) . 29_666 ? Cl06 Cs04 Cl06 60.36(13) 33_666 29_666 ? Cl06 Cs04 Cl07 123.73(17) 33_666 5_556 ? Cl06 Cs04 Cl07 123.73(17) 29_666 25_556 ? Cl06 Cs04 Cl07 174.9(2) 33_666 9_556 ? Cl06 Cs04 Cl07 174.9(2) 29_666 5_556 ? Cl06 Cs04 Cl07 123.73(17) . 9_556 ? Cl06 Cs04 Cl07 174.9(2) . 25_556 ? Cl06 Cs04 Cl07 123.73(17) . 5_556 ? Cl06 Cs04 Cl07 123.73(17) 33_666 25_556 ? Cl06 Cs04 Cl07 123.73(17) 29_666 9_556 ? Cl07 Cs04 Cl07 52.0(3) 25_556 5_556 ? Cl07 Cs04 Cl07 52.0(3) 25_556 9_556 ? Cl07 Cs04 Cl07 52.0(3) 9_556 5_556 ? Au01 Cl05 Cs04 96.36(8) . . ? Cs04 Cl05 Cs04 167.29(16) 4_556 . ? Cs04 Cl05 Cs04 84.89(4) 4_556 27 ? Cs04 Cl05 Cs04 93.70(4) 27 . ? Cs04 Cl05 Cs04 93.70(4) 4_556 26_556 ? Cs04 Cl05 Cs04 167.29(16) 27 26_556 ? Cs04 Cl05 Cs04 84.89(4) 26_556 . ? In2 Cl05 Cs04 96.36(8) . . ? In03 Cl06 Cs04 89.78(8) . 2_665 ? In03 Cl06 Cs04 89.78(8) . 27_565 ? In03 Cl06 Cs04 89.78(8) . 28_655 ? In03 Cl06 Cs04 89.78(8) . . ? Cs04 Cl06 Cs04 89.999(1) . 28_655 ? Cs04 Cl06 Cs04 179.56(16) 28_655 27_565 ? Cs04 Cl06 Cs04 89.999(1) 2_665 27_565 ? Cs04 Cl06 Cs04 89.999(1) . 27_565 ? Cs04 Cl06 Cs04 89.999(1) 2_665 28_655 ? Cs04 Cl06 Cs04 179.55(16) . 2_665 ? Au02 Cl07 Au01 180.0 . . ? Au02 Cl07 Cs04 94.8(2) . 4_556 ? Au02 Cl07 Cs04 94.8(2) . 3_556 ? Au02 Cl07 Cs04 94.8(2) . 25_556 ? Au02 Cl07 Cs04 94.8(2) . 26_556 ? Au02 Cl07 In2 180.0 . . ? Cs04 Cl07 Cs04 89.59(3) 25_556 3_556 ? Cs04 Cl07 Cs04 89.59(3) 26_556 3_556 ? Cs04 Cl07 Cs04 89.59(3) 26_556 4_556 ? Cs04 Cl07 Cs04 170.3(4) 26_556 25_556 ? Cs04 Cl07 Cs04 89.59(3) 25_556 4_556 ? Cs04 Cl07 Cs04 170.3(4) 4_556 3_556 ? Cl05 In2 Cl05 90.000(1) . 13_556 ? Cl05 In2 Cl05 90.0 . 37 ? Cl05 In2 Cl05 90.000(1) 37 25_556 ? Cl05 In2 Cl05 180.0 37 13_556 ? Cl05 In2 Cl05 90.0 13_556 25_556 ? Cl05 In2 Cl05 180.0 . 25_556 ? Cl05 In2 Cl07 90.000(1) . 25_556 ? Cl05 In2 Cl07 90.0 37 . ? Cl05 In2 Cl07 90.0 25_556 . ? Cl05 In2 Cl07 90.000(1) 37 25_556 ? Cl05 In2 Cl07 90.0 13_556 . ? Cl05 In2 Cl07 90.000(1) 13_556 25_556 ? Cl05 In2 Cl07 90.000(1) 25_556 25_556 ? Cl05 In2 Cl07 90.0 . . ? Cl07 In2 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 Cl05 2.311(5) . ? Au01 Cl05 2.311(5) 25_556 ? Au01 Cl05 2.311(5) 37 ? Au01 Cl05 2.311(5) 13_556 ? Au01 Cl07 2.848(13) 25_556 ? Au01 Cl07 2.848(13) . ? Au02 Cl07 2.398(13) . ? Au02 Cl07 2.398(13) 9 ? Au02 Cl07 2.398(13) 29 ? Au02 Cl07 2.398(13) 33 ? Au02 Cl07 2.398(13) 5 ? Au02 Cl07 2.398(13) 25 ? In03 Cs04 4.3661(16) 2_665 ? In03 Cs04 4.3661(16) 28_655 ? In03 Cs04 4.3661(16) 3_656 ? In03 Cs04 4.3661(16) 26_556 ? In03 Cs04 4.3661(16) 27_565 ? In03 Cs04 4.3660(16) . ? In03 Cl06 2.535(5) . ? In03 Cl06 2.535(5) 5 ? In03 Cl06 2.535(5) 29_666 ? In03 Cl06 2.535(5) 33_666 ? In03 Cl06 2.535(5) 9 ? In03 Cl06 2.535(5) 25_666 ? Cs04 Cl05 3.7350(6) 17_556 ? Cs04 Cl05 3.7350(6) 33_566 ? Cs04 Cl05 3.7350(6) 21_556 ? Cs04 Cl05 3.7350(6) 5_556 ? Cs04 Cl05 3.7350(6) . ? Cs04 Cl05 3.7350(6) 13_556 ? Cs04 Cl06 3.5649(13) 29_666 ? Cs04 Cl06 3.5649(13) . ? Cs04 Cl06 3.5649(13) 33_666 ? Cs04 Cl07 3.8675(18) 9_556 ? Cs04 Cl07 3.8675(18) 5_556 ? Cs04 Cl07 3.8675(19) 25_556 ? Cl05 In2 2.311(5) . ? Cl07 In2 2.848(13) . ? 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 -11.7264 1.3892 8.8903 -0.8851 0.2108 0.4149 10.6295 -0.6597 -10.2544 0.8878 -0.3128 -0.3375 -11.9997 -0.3460 8.6216 -0.8262 0.2908 0.4826 -2.1858 -5.6340 -13.5196 0.7490 -0.2655 0.6070 7.6058 -10.9508 6.4069 0.3161 0.8975 -0.3076 11.0731 8.9312 4.0299 -0.0868 -0.2391 -0.9671 -8.2191 10.3709 -6.6119 -0.3094 -0.8789 0.3630 12.3078 -0.8832 -8.1341 0.8533 -0.2031 -0.4802 0.4042 6.4880 13.3032 -0.8294 0.1992 -0.5220 13.9274 4.6832 1.5910 0.2675 -0.0927 -0.9591