#------------------------------------------------------------------------------ #$Date: 2023-10-10 04:15:23 +0200 (Tue, 10 Oct 2023) $ #$Revision: 286863 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/28/2022874.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_2022874 loop_ _publ_author_name 'Poreba, Tomasz' 'Garbarino, Gaston' 'Comboni, Davide' 'Mezouar, Mohamed' _publ_section_title ; Deformation of polyiodides in Cs2I8 crystals at high pressure ; _journal_coeditor_code BM5146SUP1 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials' _journal_page_first 934 _journal_page_last 939 _journal_paper_doi 10.1107/S2052520621010192 _journal_volume 77 _journal_year 2021 _chemical_formula_moiety 'Cs I4' _chemical_formula_sum 'Cs I4' _chemical_formula_weight 640.51 _chemical_name_common 'Cesium Tetraiodide' _chemical_name_systematic 'dicesium octaiodide' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _audit_creation_date 2021-07-19 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2021-07-20 deposited with the CCDC. 2021-07-23 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 114.598(7) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.2847(9) _cell_length_b 8.98090(10) _cell_length_c 11.2100(4) _cell_measurement_reflns_used 1143 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 19.9010 _cell_measurement_theta_min 1.8100 _cell_volume 941.46(10) _computing_cell_refinement 'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)' _computing_data_collection 'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)' _computing_data_reduction 'CrysAlisPro 1.171.41.110a (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(2) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 13.3333 _diffrn_detector_type 'Eiger 9M CdTe' _diffrn_measured_fraction_theta_full 0.535 _diffrn_measured_fraction_theta_max 0.350 _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 -40.00 40.00 0.50 1.00 -- 0.00 0.00 0.00 160 ; _diffrn_measurement_device '1-circle goniometer' _diffrn_measurement_device_type 'esperanto-CrysAlisPro-abstract goniometer imported esperanto images' _diffrn_measurement_method 'phi scan' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0409689000 _diffrn_orient_matrix_UB_12 0.0101311000 _diffrn_orient_matrix_UB_13 0.0054357000 _diffrn_orient_matrix_UB_21 -0.0017599000 _diffrn_orient_matrix_UB_22 0.0385010000 _diffrn_orient_matrix_UB_23 0.0189507000 _diffrn_orient_matrix_UB_31 0.0155345000 _diffrn_orient_matrix_UB_32 -0.0223726000 _diffrn_orient_matrix_UB_33 0.0350815000 _diffrn_radiation_collimation '0.02 mm double pinhole' _diffrn_radiation_monochromator synchrotron _diffrn_radiation_probe x-ray _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.41077 _diffrn_reflns_av_R_equivalents 0.0194 _diffrn_reflns_av_unetI/netI 0.0242 _diffrn_reflns_Laue_measured_fraction_full 0.535 _diffrn_reflns_Laue_measured_fraction_max 0.350 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 3490 _diffrn_reflns_point_group_measured_fraction_full 0.535 _diffrn_reflns_point_group_measured_fraction_max 0.350 _diffrn_reflns_theta_full 14.246 _diffrn_reflns_theta_max 21.162 _diffrn_reflns_theta_min 1.814 _diffrn_source 'undulator, ID15B, ESRF' _exptl_absorpt_coefficient_mu 3.842 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.40558 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'dark red' _exptl_crystal_colour_modifier dark _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 4.519 _exptl_crystal_description plate _exptl_crystal_F_000 1068 _exptl_crystal_size_max 0.035 _exptl_crystal_size_mid 0.015 _exptl_crystal_size_min 0.01 _refine_diff_density_max 0.656 _refine_diff_density_min -0.825 _refine_diff_density_rms 0.156 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.986 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 46 _refine_ls_number_reflns 1881 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.986 _refine_ls_R_factor_all 0.0373 _refine_ls_R_factor_gt 0.0317 _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^)+(0.0461P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0835 _refine_ls_wR_factor_ref 0.0898 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1474 _reflns_number_total 1881 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file bm5146sup1.cif _cod_data_source_block CsI4_0p0001GPa _cod_database_code 2022874 _shelx_shelxl_version_number 2017/1 _chemical_oxdiff_formula Cs2I8 _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 51.09 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 14.85 _olex2_refinement_description ; ; _shelx_res_file ; TITL csi4amb_0001_a.res in P2(1)/c csi4amb_0001.res created by SHELXL-2018/3 at 17:09:15 on 19-Jul-2021 REM Old TITL REM SHELXT solution in P2(1)/c: R1 0.085, Rweak 0.005, Alpha 0.008 REM 1.016 for 29 systematic absences, Orientation as input REM Formula found by SHELXT: I4 Cs CELL 0.41013 10.2847 8.9809 11.21 90 114.598 90 ZERR 4 0.0009 0.0001 0.0004 0 0.007 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC Cs I DISP Cs -1.809 0.7938 2027.8899 DISP I -2.2409 0.675 1753.9803 UNIT 4 16 L.S. 4 0 0 PLAN 11 CONF list 4 MORE -1 fmap 2 53 ACTA REM REM REM WGHT 0.046100 FVAR 0.26841 I2 2 0.379968 0.708028 0.392139 11.00000 0.05599 0.04619 = 0.04879 -0.00228 0.02348 0.00599 CS1 1 0.775677 0.874594 0.696810 11.00000 0.06429 0.06081 = 0.05693 0.00739 0.02517 0.00875 I1 2 0.559696 0.899152 0.324035 11.00000 0.05648 0.06292 = 0.06344 0.00422 0.03070 -0.00259 I3 2 0.171522 0.514856 0.449681 11.00000 0.05986 0.04707 = 0.07293 0.00536 0.03362 -0.00174 I4 2 0.049986 0.858355 0.494526 11.00000 0.05360 0.05451 = 0.06010 -0.00195 0.02163 -0.00999 HKLF 4 REM csi4amb_0001_a.res in P2(1)/c REM wR2 = 0.0898, GooF = S = 0.986, Restrained GooF = 0.986 for all data REM R1 = 0.0317 for 1474 Fo > 4sig(Fo) and 0.0373 for all 1881 data REM 46 parameters refined using 0 restraints END WGHT 0.0461 0.0000 REM Highest difference peak 0.656, deepest hole -0.825, 1-sigma level 0.156 Q1 1 0.1244 0.5361 0.3850 11.00000 0.05 0.66 Q2 1 0.0967 0.6932 0.5041 11.00000 0.05 0.49 Q3 1 0.7010 0.6919 0.6001 11.00000 0.05 0.48 Q4 1 0.6165 0.6268 0.5944 11.00000 0.05 0.47 Q5 1 -0.0629 0.9219 0.5394 11.00000 0.05 0.46 Q6 1 -0.0895 0.9019 0.5770 11.00000 0.05 0.46 Q7 1 0.1230 0.5389 0.5555 11.00000 0.05 0.44 Q8 1 0.2964 0.8420 0.1998 11.00000 0.05 0.44 Q9 1 0.3839 0.4149 0.4951 11.00000 0.05 0.43 Q10 1 0.1448 0.6420 0.5407 11.00000 0.05 0.43 Q11 1 0.4940 0.6403 0.3641 11.00000 0.05 0.42 ; _shelx_res_checksum 16441 _shelx_hkl_file ; 0 0 3 0.35 0.15 0 0 -3 0.15 0.10 0 0 -4 112.87 3.09 0 0 4 124.92 3.44 0 0 5 0.03 0.09 0 0 -5 0.38 0.19 0 0 -6 1163.28 15.72 0 0 6 1148.83 16.89 0 0 7 0.03 0.10 0 0 8 143.39 5.06 0 0 -8 144.85 4.98 0 0 10 462.66 10.53 0 0 12 0.67 0.43 0 0 13 0.06 0.22 0 1 2 2034.59 25.27 0 -1 -2 2218.40 24.94 0 -1 -3 2444.87 28.59 0 1 3 2352.25 28.87 0 -1 -4 653.48 10.57 0 1 4 637.69 11.05 0 1 -5 4363.93 48.55 0 -1 -5 4264.76 49.78 0 1 5 4308.49 50.69 0 -1 6 672.48 10.05 0 1 6 655.88 12.60 0 -1 -6 688.25 11.82 0 1 7 167.92 5.93 0 -1 7 154.77 4.20 0 -1 -7 167.55 5.18 0 1 8 1.66 0.62 0 -1 8 1.43 0.42 0 1 9 41.85 3.15 0 -1 -9 46.47 3.01 0 -1 9 44.19 2.49 0 -1 -10 20.51 2.47 0 -1 10 19.04 1.72 0 1 10 18.97 2.20 0 -1 -11 213.36 10.32 0 -1 11 222.11 6.51 0 1 11 203.35 7.78 0 1 12 35.66 3.21 0 -1 12 40.85 2.76 0 1 13 1.95 0.80 0 -1 13 1.65 0.58 0 1 14 8.31 1.70 0 -1 14 12.79 1.76 0 1 15 5.11 1.40 0 -2 0 72.91 2.43 0 2 0 91.00 2.82 0 -2 -1 433.63 7.50 0 -2 1 420.93 6.38 0 2 2 90.61 3.44 0 -2 -3 13.45 1.32 0 2 3 14.30 1.43 0 2 4 729.11 13.06 0 -2 -4 670.42 12.07 0 2 5 135.84 5.22 0 -2 -5 131.11 4.72 0 2 6 42.26 3.04 0 -2 -7 232.61 7.01 0 -2 8 653.21 8.98 0 2 8 650.67 14.68 0 2 9 116.53 5.74 0 -2 9 119.01 3.17 0 -2 -9 125.21 5.22 0 2 10 274.21 9.48 0 -2 -10 271.19 8.58 0 -2 -11 100.27 5.92 0 -2 11 111.79 3.64 0 2 11 92.04 5.53 0 -2 -12 1.25 0.89 0 -2 12 2.22 0.56 0 2 13 18.34 2.59 0 2 14 2.43 1.01 0 2 15 1.45 0.84 0 3 0 0.09 0.12 0 -3 0 0.03 0.09 0 3 1 4073.57 47.26 0 -3 -1 3970.80 46.61 0 -3 1 3945.66 45.02 0 3 -1 4037.38 45.54 0 -3 -2 57.25 2.97 0 3 -2 61.05 2.33 0 -3 2 61.48 2.18 0 3 2 58.59 3.14 0 -3 3 704.37 9.18 0 -3 -3 684.42 12.71 0 3 3 717.02 13.63 0 3 -3 688.44 9.77 0 3 4 24.91 2.31 0 -3 -5 3971.67 49.03 0 3 6 156.78 6.60 0 -3 -6 158.50 6.14 0 -3 -7 12.05 1.69 0 3 7 11.90 1.88 0 3 8 617.32 15.20 0 -3 -8 595.18 13.29 0 -3 -9 93.62 4.81 0 3 9 102.24 5.94 0 -3 -10 60.50 3.99 0 3 10 61.24 4.67 0 3 11 8.68 1.84 0 -3 -11 8.68 1.65 0 -3 -12 10.37 2.19 0 3 12 10.82 2.11 0 3 13 0.77 0.60 0 -3 -13 1.50 1.13 0 3 14 7.50 1.86 0 3 15 12.73 2.48 0 3 16 0.12 0.34 0 4 0 1793.25 25.16 0 -4 0 1821.02 24.61 0 4 -1 964.96 15.22 0 4 1 943.08 16.35 0 -4 -1 971.71 15.96 0 -4 1 923.05 14.54 0 4 -2 1486.01 20.53 0 -4 2 1515.73 19.98 0 4 -3 176.26 4.70 0 4 4 838.69 16.69 0 4 -4 809.07 11.53 0 4 5 553.80 13.57 0 -4 -5 518.03 12.22 0 4 6 2388.51 36.18 0 -4 -6 2340.59 34.54 0 -4 -7 127.56 6.03 0 4 7 131.34 6.82 0 -4 -8 27.32 2.81 0 4 9 45.10 4.24 0 4 10 230.11 9.80 0 -4 -10 251.14 8.91 0 4 11 9.65 2.07 0 -4 -11 10.80 1.91 0 -4 -12 26.39 3.31 0 4 12 22.17 3.20 0 -4 -13 15.46 3.16 0 4 14 5.13 1.61 0 -4 -14 3.79 1.94 0 4 15 3.94 1.47 0 4 16 2.73 1.28 0 5 0 0.05 0.17 0 -5 1 4676.29 55.84 0 5 -1 4833.79 57.16 0 -5 -1 4827.49 57.81 0 -5 2 558.48 10.72 0 5 -2 576.32 11.48 0 -5 -2 536.55 12.21 0 5 2 528.01 12.82 0 5 3 796.47 16.70 0 -5 -3 796.73 15.78 0 -5 3 783.71 12.51 0 5 4 37.39 3.41 0 -5 -4 33.67 2.96 0 5 -4 39.69 2.28 0 -5 4 39.50 2.03 0 5 5 101.11 5.90 0 5 -5 100.72 3.34 0 -5 -5 100.71 5.42 0 5 6 77.50 5.31 0 5 -6 76.07 2.26 0 -5 -6 78.46 4.93 0 5 7 84.07 5.84 0 -5 -7 91.11 5.32 0 -5 -8 17.33 2.38 0 5 8 13.42 2.40 0 5 9 0.42 0.48 0 -5 -9 0.52 0.46 0 5 10 2.40 1.07 0 -5 -10 2.63 0.97 0 5 11 26.15 3.60 0 -5 -11 26.06 3.09 0 5 12 1.68 0.99 0 -5 -12 2.48 1.06 0 -5 -13 30.65 4.28 0 5 13 24.35 3.71 0 -5 -14 5.47 2.24 0 5 14 5.80 1.86 0 5 15 1.46 0.99 0 5 16 0.14 0.40 0 6 0 280.09 8.91 0 -6 0 291.40 8.53 0 -6 -1 92.92 4.78 0 -6 1 93.40 4.52 0 6 1 95.19 5.26 0 6 -2 1262.39 20.70 0 -6 -2 1200.29 21.53 0 6 2 1224.46 23.00 0 -6 -3 1255.71 22.68 0 6 3 1233.06 23.93 0 -6 3 1271.44 18.80 0 6 4 244.71 9.69 0 6 -4 274.84 7.28 0 -6 -4 262.11 9.32 0 -6 4 260.99 6.47 0 -6 5 3.87 0.97 0 6 -5 4.29 0.79 0 6 5 6.00 1.53 0 -6 -5 5.15 1.33 0 6 6 17.49 2.76 0 6 -6 19.29 1.44 0 -6 -6 19.18 2.60 0 -6 -7 54.42 4.39 0 6 -7 57.58 2.01 0 6 7 54.60 5.05 0 -6 -8 7.17 1.63 0 6 8 10.35 2.23 0 -6 -9 35.88 3.60 0 6 10 0.12 0.42 0 -6 -11 5.11 1.47 0 6 11 3.67 1.43 0 -6 -12 0.32 0.43 0 -6 -13 15.63 3.21 0 6 13 14.85 3.04 0 6 14 1.18 0.96 0 6 15 0.71 0.71 0 -7 0 0.13 0.26 0 7 -1 353.23 10.78 0 7 1 372.40 11.72 0 7 2 30.74 3.32 0 -7 2 35.41 2.77 0 -7 -2 34.19 3.30 0 -7 -3 25.86 2.98 0 7 3 27.01 3.23 0 -7 3 22.23 2.01 0 7 -4 135.42 5.50 0 -7 -4 142.05 7.22 0 7 5 41.75 4.35 0 7 -5 37.92 2.65 0 -7 5 41.78 3.34 0 -7 -6 46.79 4.20 0 7 -6 45.89 2.69 0 7 6 48.04 4.88 0 7 -7 60.73 2.56 0 -7 -7 70.19 5.32 0 7 7 66.69 5.85 0 -7 -8 28.83 3.38 0 7 8 30.38 4.08 0 7 9 280.88 12.86 0 -7 -9 259.00 10.49 0 -7 -10 14.64 2.53 0 7 10 16.05 3.07 0 -7 -11 56.32 5.10 0 7 11 60.00 6.09 0 7 12 0.15 0.43 0 -7 -12 0.47 0.54 0 -7 -13 2.31 1.34 0 7 13 1.55 1.06 0 7 14 1.30 1.01 0 8 0 652.20 17.02 0 -8 0 821.49 17.09 0 8 -1 18.03 2.47 0 8 1 14.43 2.40 0 -8 -1 20.24 2.57 0 -8 1 19.40 2.31 0 8 -2 7.27 1.51 0 -8 -2 6.65 1.53 0 -8 2 5.54 1.15 0 8 2 5.74 1.60 0 8 3 24.72 3.37 0 -8 3 23.16 2.24 0 8 -3 25.66 2.69 0 -8 -3 26.07 3.13 0 -8 -4 244.31 9.91 0 8 4 237.69 10.99 0 8 -4 262.19 8.55 0 -8 4 259.18 7.87 0 8 5 3.73 1.46 0 -8 5 2.90 0.99 0 -8 -5 3.19 1.16 0 8 -5 3.47 0.90 0 8 6 120.47 8.11 0 -8 -6 120.14 7.24 0 8 -6 116.19 4.83 0 8 7 261.87 12.43 0 -8 -7 238.85 10.31 0 -8 -8 72.96 5.64 0 8 8 74.73 6.71 0 8 -8 72.08 2.73 0 -8 -9 0.42 0.48 0 8 9 0.42 0.57 0 -8 -10 1.43 0.88 0 8 11 18.39 3.61 0 8 12 1.16 0.96 0 -9 -1 90.99 5.75 0 -9 1 95.47 5.30 0 9 1 93.90 6.48 0 9 -1 87.67 5.86 0 9 2 105.76 7.10 0 9 -2 100.81 6.00 0 -9 -2 104.04 6.35 0 -9 2 101.99 5.28 0 9 -3 133.26 6.69 0 -9 -3 130.59 7.37 0 -9 3 133.54 5.90 0 9 3 135.31 8.31 0 9 4 150.40 9.07 0 9 -4 158.64 7.01 0 -9 4 157.94 6.56 0 -9 -4 144.08 8.01 0 9 5 178.10 10.18 0 -9 -5 183.40 9.11 0 9 -5 169.03 6.87 0 -9 5 177.48 9.01 0 -9 -6 31.20 3.79 0 9 -6 31.81 2.72 0 9 6 31.46 4.36 0 -9 -7 1.28 0.82 0 9 7 2.36 1.25 0 9 -7 1.91 0.60 0 9 8 27.09 4.15 0 9 -8 25.78 1.81 0 -9 -8 28.52 3.74 0 -9 -9 7.00 1.92 0 9 9 6.21 2.10 0 9 10 4.53 1.89 0 -10 0 134.61 6.88 0 10 -1 101.92 6.66 0 10 1 104.31 7.24 0 -10 1 102.64 5.81 0 10 -2 14.43 2.43 0 10 2 12.52 2.59 0 -10 -2 14.80 2.44 0 -10 2 13.00 2.00 0 -10 3 22.57 2.66 0 10 -3 25.27 3.06 0 10 3 22.96 3.64 0 -10 -3 22.55 3.10 0 -10 -4 107.09 6.97 0 10 4 111.58 8.19 0 10 -4 107.66 6.12 0 -10 4 102.81 6.29 0 -10 5 5.06 1.76 0 10 5 4.55 1.76 0 -10 -5 2.90 1.21 0 10 -5 4.43 1.17 0 10 -6 33.78 3.02 0 -10 -6 33.24 4.04 0 10 -7 4.73 1.02 0 10 7 5.12 1.89 0 10 -8 11.76 1.36 0 10 8 11.42 2.95 0 11 0 0.12 0.34 0 -11 1 30.71 3.34 0 -11 -1 29.70 3.51 0 11 -1 35.06 4.18 0 11 -2 68.46 5.59 0 11 2 64.71 6.10 0 -11 2 73.42 5.22 0 11 -3 41.36 4.16 0 -11 -3 35.14 4.05 0 11 3 37.10 4.76 0 -11 3 37.24 3.85 0 -11 4 40.18 4.73 0 11 -4 45.46 4.13 0 -11 -4 38.93 4.37 0 11 4 41.65 5.20 0 11 -5 23.24 2.83 0 -11 -5 20.73 3.32 0 11 5 19.59 3.69 0 11 -6 2.25 0.87 0 11 6 1.68 1.19 0 11 -7 0.06 0.16 0 12 0 37.73 4.65 0 -12 0 28.74 3.60 0 -12 1 0.20 0.41 0 -12 -1 0.83 0.68 0 12 -1 0.37 0.51 0 12 1 0.71 0.72 0 -12 2 1.08 0.80 0 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2.78 -5 7 11 42.98 4.91 5 -7 -11 42.57 5.23 5 -7 -10 19.42 3.53 -5 7 10 23.89 3.62 5 -7 -9 107.51 8.18 -5 7 9 103.94 7.42 5 -7 -8 105.19 7.93 -5 7 8 108.58 7.48 -5 7 7 272.58 11.88 5 -7 -6 349.38 14.02 -5 7 5 136.53 7.83 5 -7 -5 134.21 8.22 5 -7 -4 0.76 0.63 -5 7 4 0.19 0.39 -5 7 3 105.67 6.49 5 -7 -3 103.73 6.72 -5 7 2 118.18 6.73 5 -7 -2 112.54 6.83 -5 7 1 12.03 2.03 5 -7 0 15.62 2.39 5 -7 1 93.52 5.75 5 -7 2 287.79 10.07 5 -7 3 104.76 5.79 5 -7 4 1.26 0.65 5 -7 5 0.69 0.49 5 -7 6 7.89 1.55 5 -7 8 1.44 0.64 -5 8 12 23.63 3.91 5 -8 -12 16.19 3.41 -5 8 11 29.65 4.29 5 -8 -11 23.13 4.01 -5 8 10 14.17 2.91 5 -8 -10 9.32 2.55 5 -8 -9 37.86 4.96 -5 8 9 42.90 4.93 -5 8 8 8.19 2.15 5 -8 -7 60.33 6.09 5 -8 -6 66.87 6.24 -5 8 6 54.86 5.30 -5 8 5 104.11 6.87 5 -8 -5 110.99 7.74 -5 8 4 152.44 8.38 5 -8 -4 153.39 8.90 -5 8 3 82.21 5.94 5 -8 -3 79.78 6.22 -5 8 2 14.33 2.41 5 -8 -1 197.29 9.36 -5 8 0 74.85 5.03 5 -8 0 94.40 6.17 5 -8 1 57.52 4.67 5 -8 2 1.11 0.70 5 -8 3 6.68 1.56 5 -8 4 0.60 0.49 5 -8 5 116.77 6.16 5 -8 6 4.46 1.18 5 -8 7 47.44 3.66 5 -8 8 17.82 2.15 -5 9 10 24.20 4.08 5 -9 -10 25.46 4.38 5 -9 -9 0.64 0.80 -5 9 9 1.51 1.03 5 -9 -8 170.49 10.85 -5 9 8 166.92 10.15 5 -9 -7 7.91 2.30 -5 9 7 11.13 2.56 5 -9 -6 84.87 7.32 -5 9 6 76.89 6.46 5 -9 -5 25.81 3.98 -5 9 5 22.36 3.46 5 -9 -4 20.59 3.44 -5 9 4 18.05 2.97 5 -9 -3 62.78 5.78 -5 9 3 63.47 5.39 -5 9 2 0.30 0.46 5 -9 -2 0.12 0.33 -5 9 1 27.10 3.32 -5 9 0 26.65 3.12 5 -9 0 28.23 3.47 -5 9 -1 3.72 1.11 5 -9 1 4.62 1.41 5 -9 2 66.55 5.05 5 -9 4 6.39 1.53 5 -9 5 77.34 5.15 5 -9 6 0.75 0.53 5 -9 7 0.46 0.47 -5 10 9 1.17 0.97 5 -10 -8 0.84 0.85 5 -10 -7 2.20 1.29 -5 10 7 1.89 1.12 5 -10 -6 0.45 0.62 -5 10 6 0.27 0.48 5 -10 -5 9.31 2.45 -5 10 5 10.23 2.40 5 -10 -4 8.81 2.32 -5 10 4 8.18 2.15 5 -10 -3 12.98 2.75 -5 10 3 15.05 2.78 5 -10 -2 108.96 7.68 -5 10 2 125.96 7.75 -5 10 1 0.20 0.41 5 -10 -1 0.36 0.49 5 -10 0 67.45 5.72 -5 10 0 63.47 5.12 5 -10 1 92.97 6.54 -5 10 -1 95.04 5.89 -5 10 -2 28.66 3.06 5 -10 3 44.27 4.20 5 -10 4 3.24 1.15 5 -10 5 0.40 0.41 5 -10 6 2.73 1.01 -5 11 7 15.66 3.34 5 -11 -6 6.37 2.10 -5 11 6 5.07 1.87 -5 11 5 25.74 3.95 5 -11 -5 23.11 3.94 -5 11 4 24.25 3.76 5 -11 -3 8.41 2.26 5 -11 -2 2.02 1.13 -5 11 2 2.76 1.21 5 -11 -1 2.85 1.31 -5 11 1 4.55 1.48 -5 11 0 83.19 6.06 5 -11 0 63.14 5.55 -5 11 -1 15.09 2.45 5 -11 1 10.55 2.27 5 -11 2 16.84 2.73 5 -11 4 6.15 1.63 5 -11 5 0.18 0.32 -5 12 3 1.13 0.82 5 -12 -3 0.56 0.71 -5 12 2 0.63 0.63 5 -12 -2 0.26 0.54 -5 12 1 1.37 0.85 5 -12 -1 0.12 0.26 -5 12 0 15.12 2.67 5 -12 0 8.59 2.19 -5 12 -1 0.39 0.45 5 -12 1 0.34 0.46 5 -12 2 0.11 0.39 5 -12 3 0.20 0.35 5 -12 4 3.15 1.23 -5 13 2 12.05 2.70 5 -13 -1 0.26 0.47 -5 13 1 0.25 0.44 5 -13 0 2.26 1.24 -5 13 0 4.29 1.51 5 -13 1 0.24 0.49 -5 13 -1 2.16 1.06 -5 13 -2 3.15 1.16 5 -13 2 1.01 0.83 -5 13 -3 0.24 0.33 5 -13 3 0.11 0.22 -5 14 0 1.49 0.92 -5 14 -1 0.23 0.33 -5 14 -2 0.20 0.36 -5 14 -3 0.51 0.46 6 0 -18 0.06 0.18 6 0 -16 0.57 0.46 6 0 -15 0.15 0.27 6 0 -14 13.35 2.13 6 0 -13 0.17 0.35 6 0 -12 763.30 18.73 6 -1 -18 4.41 1.22 6 1 -17 7.16 1.33 6 -1 -17 6.47 1.48 6 1 -16 1.71 0.70 6 -1 -16 2.33 0.95 6 1 -15 0.45 0.40 6 -1 -15 0.57 0.47 6 1 -14 53.20 4.06 6 -1 -14 55.10 4.57 6 -1 -13 1.55 0.79 6 1 -13 2.18 0.88 6 -1 -12 30.27 3.55 6 -1 -11 5.23 1.49 6 2 -17 4.22 0.96 6 -2 -17 4.43 1.32 6 -2 -16 1.44 0.76 6 2 -16 1.05 0.50 6 2 -15 0.78 0.46 6 -2 -15 0.10 0.34 6 -2 -14 0.69 0.57 6 2 -14 0.95 0.52 6 -2 -13 29.44 3.60 6 -2 -12 3.45 1.25 6 -2 -11 181.86 9.14 6 -2 -10 3.36 1.24 6 -3 -19 0.25 0.38 6 -3 -18 0.64 0.53 6 -3 -17 4.65 1.44 6 -3 -16 2.01 0.97 6 3 -16 2.46 0.69 6 -3 -15 8.24 2.01 6 3 -15 6.41 1.17 -6 3 14 0.74 0.60 6 -3 -14 0.44 0.60 -6 3 13 0.27 0.37 6 -3 -13 0.11 0.32 -6 3 12 87.83 5.81 6 -3 -12 102.35 7.17 -6 3 11 105.97 6.32 6 -3 -10 5.59 1.63 6 -3 -9 51.24 4.83 6 -4 -18 0.72 0.64 -6 4 18 0.93 0.76 -6 4 17 2.08 1.06 6 -4 -17 1.73 0.97 -6 4 16 15.18 2.65 6 4 -16 11.57 1.32 6 -4 -15 2.10 1.10 -6 4 15 3.55 1.29 6 4 -15 3.61 0.82 -6 4 14 2.44 1.06 6 -4 -14 1.60 0.98 -6 4 13 31.46 3.71 6 -4 -13 36.34 4.38 -6 4 12 11.91 2.28 6 -4 -12 12.86 2.65 -6 4 11 23.63 3.19 6 -4 -11 24.78 3.68 -6 4 10 76.17 5.58 6 -4 -10 78.85 6.38 -6 4 9 14.64 2.41 6 -4 -9 20.26 3.20 -6 4 8 195.71 8.77 6 -4 -8 208.60 10.07 -6 4 7 103.84 6.27 6 -4 -7 91.86 6.17 6 -5 -17 0.59 0.59 -6 5 17 0.36 0.50 -6 5 16 0.35 0.49 6 -5 -16 0.50 0.57 -6 5 15 12.97 2.60 6 -5 -15 11.71 2.59 6 -5 -14 4.01 1.55 -6 5 14 4.10 1.47 6 -5 -13 14.96 3.00 -6 5 13 10.79 2.38 -6 5 12 60.06 5.41 6 -5 -11 306.59 13.55 6 -5 -10 0.13 0.37 -6 5 10 0.43 0.45 -6 5 9 22.70 3.18 6 -5 -9 21.91 3.36 -6 5 8 20.03 2.95 6 -5 -8 22.36 3.39 -6 5 7 67.65 5.35 6 -5 -7 65.65 5.57 -6 5 6 34.18 3.68 6 -5 -6 31.22 3.71 -6 5 5 0.09 0.31 6 -5 -5 1.69 0.84 -6 6 16 0.54 0.67 -6 6 15 7.03 2.04 6 -6 -15 8.29 2.33 6 -6 -14 2.76 1.37 -6 6 14 5.46 1.75 6 -6 -13 7.62 2.28 -6 6 13 7.85 2.08 -6 6 12 2.69 1.23 6 -6 -12 3.42 1.56 -6 6 11 47.77 5.00 6 -6 -11 45.08 5.23 -6 6 10 99.05 7.11 6 -6 -10 113.60 8.37 -6 6 9 94.17 6.82 6 -6 -9 95.78 7.54 -6 6 8 85.36 6.45 6 -6 -8 82.39 6.73 -6 6 7 403.66 14.28 6 -6 -6 11.05 2.36 -6 6 5 2.22 0.97 6 -6 -5 2.10 0.99 -6 6 4 239.20 9.84 6 -6 -4 237.46 10.28 6 -6 -3 62.93 4.93 -6 7 14 0.14 0.41 -6 7 13 0.27 0.39 6 -7 -12 9.91 2.67 6 -7 -11 58.13 6.34 -6 7 11 63.06 6.00 -6 7 10 1.62 0.99 6 -7 -10 2.01 1.19 -6 7 9 13.10 2.64 6 -7 -9 13.93 2.99 -6 7 8 45.84 4.89 6 -7 -8 45.73 5.28 -6 7 7 140.03 8.43 6 -7 -7 137.46 8.91 -6 7 6 9.24 2.18 6 -7 -6 7.34 2.00 6 -7 -5 2.31 1.12 -6 7 5 1.47 0.86 -6 7 4 11.14 2.20 6 -7 -4 9.83 2.16 -6 7 3 120.18 6.95 6 -7 -3 120.91 7.40 6 -7 -2 41.65 4.15 6 -7 -1 490.13 14.62 6 -7 0 4.55 1.32 6 -7 1 18.77 2.60 -6 8 12 1.91 1.13 6 -8 -11 0.33 0.69 -6 8 11 0.28 0.51 6 -8 -10 13.57 3.18 -6 8 10 12.55 2.75 6 -8 -9 60.81 6.51 -6 8 9 70.69 6.41 -6 8 8 12.50 2.65 6 -8 -8 11.35 2.70 -6 8 7 17.83 3.10 6 -8 -7 16.25 3.20 -6 8 6 293.12 12.52 6 -8 -6 268.65 12.83 -6 8 5 222.89 10.65 6 -8 -5 207.12 10.89 -6 8 4 73.59 5.93 6 -8 -4 71.57 6.21 6 -8 -3 3.78 1.37 -6 8 3 4.23 1.37 -6 8 2 53.79 4.63 6 -8 -2 50.62 4.85 6 -8 -1 86.28 6.14 6 -8 0 1.27 0.78 6 -8 1 35.25 3.79 6 -8 2 62.98 5.02 6 -8 4 19.87 2.83 6 -8 5 3.89 1.28 6 -8 6 9.33 2.03 6 -8 7 0.41 0.51 -6 9 10 7.53 2.26 -6 9 9 79.09 7.13 6 -9 -8 42.43 5.51 6 -9 -7 8.96 2.50 -6 9 7 10.25 2.47 6 -9 -6 103.99 8.01 -6 9 6 104.35 7.57 -6 9 5 1.58 0.97 6 -9 -5 1.38 0.94 -6 9 4 133.77 8.26 6 -9 -4 124.19 8.45 -6 9 3 110.36 7.35 6 -9 -2 208.46 10.42 6 -9 -1 27.44 3.69 6 -9 1 0.41 0.52 6 -9 2 4.51 1.41 6 -9 3 12.33 2.32 6 -9 4 57.06 4.98 6 -9 5 4.95 1.48 6 -9 6 0.10 0.30 -6 10 8 4.60 1.81 6 -10 -7 0.33 0.59 -6 10 7 0.14 0.30 -6 10 6 0.41 0.57 6 -10 -6 0.16 0.47 6 -10 -5 9.50 2.52 -6 10 5 7.67 2.07 -6 10 4 12.36 2.60 6 -10 -3 8.38 2.26 -6 10 2 5.95 1.70 6 -10 -2 4.75 1.62 -6 10 1 0.20 0.35 6 -10 -1 0.12 0.24 -6 10 0 4.66 1.38 6 -10 0 4.75 1.56 6 -10 1 4.90 1.55 6 -10 2 70.95 5.71 6 -10 3 38.27 4.12 6 -10 4 2.43 1.13 6 -10 5 4.66 1.56 -6 11 6 0.58 0.67 6 -11 -5 18.01 3.55 -6 11 5 18.20 3.35 6 -11 -4 0.90 0.93 -6 11 4 2.52 1.25 6 -11 -3 0.14 0.42 -6 11 3 0.12 0.36 6 -11 -2 2.52 1.32 -6 11 2 6.34 1.82 -6 11 1 7.49 1.88 6 -11 -1 2.53 1.31 -6 11 0 5.69 1.56 6 -11 0 2.55 1.31 6 -11 1 0.61 0.67 -6 12 4 0.97 0.86 -6 12 3 34.18 4.45 6 -12 -3 18.21 3.52 -6 12 2 8.40 2.17 6 -12 -2 4.60 1.79 -6 12 1 19.02 3.08 6 -12 -1 10.85 2.66 -6 12 0 2.79 1.17 6 -12 1 0.12 0.44 6 -12 2 4.53 1.64 6 -12 3 0.24 0.48 6 -12 4 0.23 0.42 -6 13 0 2.12 1.08 6 -13 0 0.27 0.62 -6 13 -1 0.99 0.74 6 -13 2 1.18 1.08 6 -13 3 0.12 0.44 -6 14 -1 1.67 0.91 7 0 -17 0.15 0.26 7 0 -16 9.23 1.84 7 0 -15 0.09 0.33 7 -1 -18 0.40 0.41 7 1 -17 0.93 0.55 7 -1 -17 0.89 0.63 7 1 -16 5.65 1.38 7 -1 -16 6.55 1.67 7 -1 -14 16.94 2.81 7 -2 -19 0.08 0.17 7 -2 -18 3.19 1.17 7 2 -17 1.68 0.68 7 -2 -17 0.20 0.36 7 -2 -16 11.46 2.27 7 -2 -15 4.30 1.45 7 -2 -14 0.11 0.23 7 -3 -18 0.41 0.47 7 -3 -17 6.64 1.81 7 -3 -15 6.82 1.91 7 -3 -14 6.69 1.96 7 -3 -13 7.04 1.93 7 -3 -12 17.36 3.12 7 -3 -11 49.74 5.21 7 -4 -18 0.35 0.48 7 -4 -17 0.12 0.25 7 -4 -16 1.86 1.12 7 -4 -15 10.73 2.53 7 -4 -14 69.65 6.45 7 -4 -13 16.98 3.21 7 -4 -11 67.51 6.25 7 -4 -10 215.26 11.02 -7 5 17 0.12 0.35 7 -5 -16 1.67 1.07 -7 5 16 2.00 1.03 -7 5 15 6.62 1.85 7 -5 -15 5.60 1.94 -7 5 14 1.94 1.02 7 -5 -14 3.58 1.56 -7 5 13 67.72 5.80 7 -5 -13 77.25 7.08 -7 5 12 25.03 3.49 7 -5 -12 29.10 4.30 -7 5 11 34.07 4.04 7 -5 -11 37.17 4.70 -7 5 10 59.29 5.26 7 -5 -10 70.83 6.45 -7 5 9 516.65 16.23 7 -5 -9 552.28 18.19 7 -5 -8 15.10 2.83 -7 6 15 3.95 1.53 -7 6 14 4.63 1.65 7 -6 -14 6.62 2.20 -7 6 13 1.39 0.94 7 -6 -12 12.89 3.04 -7 6 11 7.48 2.00 7 -6 -11 7.59 2.27 -7 6 10 7.78 2.06 7 -6 -10 4.98 1.81 -7 6 9 137.71 8.44 7 -6 -9 138.93 9.20 -7 6 8 52.63 5.09 7 -6 -8 53.06 5.51 -7 6 7 321.36 12.59 7 -6 -7 297.26 12.74 7 -7 -13 1.05 0.95 7 -7 -12 25.90 4.41 -7 7 12 25.79 4.01 -7 7 11 0.97 0.81 7 -7 -11 0.65 0.75 7 -7 -10 1.42 1.03 -7 7 10 2.36 1.18 -7 7 9 40.11 4.73 7 -7 -9 39.71 5.07 -7 7 8 19.99 3.27 7 -7 -7 18.93 3.28 7 -7 -6 2.86 1.28 -7 7 6 4.48 1.49 -7 7 5 0.44 0.55 7 -7 -5 1.49 0.91 7 -7 -4 149.41 8.42 -7 8 12 1.98 1.17 -7 8 11 6.98 2.14 7 -8 -11 4.66 2.02 -7 8 10 16.43 3.24 7 -8 -10 9.66 2.72 7 -8 -9 0.49 0.67 -7 8 9 0.57 0.65 7 -8 -8 1.22 0.94 -7 8 8 0.28 0.49 7 -8 -7 1.58 1.02 -7 8 7 0.51 0.65 -7 8 6 27.48 3.86 7 -8 -6 24.19 3.76 -7 8 5 168.82 9.23 7 -8 -5 153.29 9.21 -7 8 4 252.60 11.13 7 -8 -4 232.95 11.18 7 -8 -2 3.01 1.23 7 -8 -1 111.52 7.07 -7 9 10 13.76 3.05 -7 9 9 0.30 0.53 -7 9 8 11.54 2.74 7 -9 -8 9.34 2.61 -7 9 7 142.65 9.40 7 -9 -7 132.77 9.59 -7 9 6 9.68 2.36 7 -9 -6 10.53 2.64 -7 9 5 10.58 2.42 7 -9 -5 9.41 2.38 -7 9 4 21.24 3.28 7 -9 -4 16.70 3.10 7 -9 -3 2.11 1.11 -7 9 3 2.75 1.17 7 -9 -2 79.23 6.30 7 -9 -1 8.42 2.06 7 -9 0 172.83 9.27 7 -9 1 3.16 1.25 7 -9 2 4.06 1.44 7 -9 3 0.68 0.66 7 -9 4 0.86 0.76 -7 10 8 15.23 3.21 -7 10 7 14.11 3.04 7 -10 -7 9.68 2.75 -7 10 6 2.44 1.29 7 -10 -6 3.05 1.44 -7 10 5 1.85 1.02 7 -10 -5 0.60 0.75 -7 10 4 3.29 1.35 7 -10 -4 3.28 1.47 7 -10 -3 18.25 3.28 7 -10 -2 9.45 2.40 7 -10 -1 12.10 2.61 7 -10 0 5.00 1.68 7 -10 2 0.24 0.43 7 -10 3 0.12 0.36 7 -10 4 6.56 2.02 7 -10 5 1.77 1.18 -7 11 5 18.79 3.46 -7 11 4 0.80 0.72 7 -11 -4 0.62 0.78 -7 11 3 1.87 1.06 7 -11 -3 1.63 1.10 -7 11 2 3.41 1.34 7 -11 -2 1.57 1.13 7 -11 -1 7.85 2.17 7 -11 1 0.38 0.52 7 -11 2 0.13 0.48 7 -11 3 4.81 1.76 7 -11 4 6.53 2.11 -7 12 3 3.88 1.53 7 -12 -2 6.86 2.24 -7 12 2 15.41 2.87 7 -12 -1 3.31 1.61 7 -12 0 4.12 1.82 7 -12 1 9.89 2.54 7 -12 2 0.57 0.78 7 -12 3 0.86 0.84 7 -13 0 0.44 0.68 7 -13 1 0.44 0.67 7 -13 2 0.60 0.69 8 -1 -19 0.44 0.48 8 -1 -18 2.41 1.01 8 -1 -17 2.43 1.09 8 -2 -19 0.20 0.35 8 -2 -18 1.86 0.98 8 -2 -17 0.35 0.48 8 -3 -19 1.67 1.00 8 -3 -18 1.49 0.92 8 -3 -17 1.82 1.07 8 -3 -16 20.77 3.49 8 -3 -15 2.77 1.37 8 -4 -17 1.14 0.97 8 -4 -16 1.31 0.99 8 -4 -15 2.43 1.32 8 -4 -14 7.70 2.31 8 -5 -14 2.79 1.47 8 -5 -13 7.31 2.31 8 -5 -12 8.27 2.41 -8 6 14 2.25 1.15 8 -6 -14 2.43 1.42 8 -6 -13 4.49 1.88 -8 6 13 6.15 1.90 -8 6 12 20.43 3.40 8 -6 -12 22.92 4.17 8 -6 -11 49.24 5.83 8 -6 -10 1.37 0.99 -8 7 12 10.45 2.55 8 -7 -12 8.26 2.61 8 -7 -11 5.63 2.11 -8 7 11 7.35 2.13 -8 7 10 98.18 7.53 8 -7 -10 89.39 7.87 -8 7 9 32.15 4.29 8 -7 -9 26.78 4.17 -8 8 11 9.58 2.52 8 -8 -10 3.60 1.73 -8 8 10 5.90 1.94 -8 8 9 8.82 2.34 8 -8 -8 11.03 2.65 -8 8 7 10.85 2.51 8 -8 -7 12.55 2.80 8 -9 -8 1.14 0.95 -8 9 8 0.43 0.59 8 -9 -7 0.15 0.32 8 -9 -6 2.99 1.40 -8 9 6 4.40 1.62 8 -9 -5 9.77 2.37 -8 10 7 8.37 2.38 -8 10 6 3.77 1.54 8 -10 -6 2.69 1.38 -8 10 5 60.00 5.93 8 -10 -4 0.85 0.83 8 -10 -3 1.12 0.86 8 -10 -2 6.20 1.92 8 -10 -1 1.66 1.05 -8 11 4 1.61 1.03 8 -11 -3 12.05 2.91 8 -11 -2 2.18 1.30 8 -11 -1 0.43 0.51 8 -11 0 5.34 1.94 8 -11 1 7.10 2.21 8 -11 2 0.78 0.78 8 -11 3 1.39 1.29 8 -12 -1 1.26 1.16 8 -12 0 2.69 1.66 8 -12 1 0.16 0.67 8 -12 2 0.17 0.36 8 -12 3 0.39 0.97 8 -13 2 1.11 1.20 0 0 0 0.00 0.00 TITL CsI4amb_0001 in P2(1)/c REM P2(1)/c (#14 in standard setting) CELL 0.41013 10.284665 8.980917 11.210034 90.0000 114.5984 90.0000 ZERR 3.00 0.000945 0.000103 0.000359 0.0000 0.0070 0.0000 LATT 1 SYMM -x, y+1/2,-z+1/2 SFAC I Cs UNIT 24.00 6.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 65828 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_diffrn_reflns_filtered 101 _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling - Detector area scaling ; _oxdiff_exptl_absorpt_empirical_full_max 2.530 _oxdiff_exptl_absorpt_empirical_full_min 0.721 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 I2 I 0.37997(8) 0.70803(4) 0.39214(4) 0.0498(3) Uani 1 1 d . . . . . Cs1 Cs 0.77568(10) 0.87459(5) 0.69681(4) 0.0607(3) Uani 1 1 d . . . . . I1 I 0.55970(10) 0.89915(5) 0.32404(5) 0.0590(3) Uani 1 1 d . . . . . I3 I 0.17152(10) 0.51486(4) 0.44968(5) 0.0579(3) Uani 1 1 d . . . . . I4 I 0.04999(10) 0.85835(5) 0.49453(4) 0.0568(3) Uani 1 1 d . . . . . 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 I2 0.0560(9) 0.04619(19) 0.04879(19) -0.00228(12) 0.0235(3) 0.00599(19) Cs1 0.0643(10) 0.0608(2) 0.0569(2) 0.00739(14) 0.0252(4) 0.0087(2) I1 0.0565(11) 0.0629(3) 0.0634(3) 0.00422(17) 0.0307(4) -0.0026(3) I3 0.0599(9) 0.0471(2) 0.0729(3) 0.00536(15) 0.0336(4) -0.0017(2) I4 0.0536(10) 0.0545(2) 0.0601(2) -0.00195(15) 0.0216(4) -0.0100(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cs Cs -1.8090 0.7938 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -2.2409 0.6750 '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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cs1 I2 Cs1 91.137(16) 3_676 . ? I1 I2 Cs1 60.240(19) . . ? I1 I2 Cs1 66.99(2) . 3_676 ? I1 I2 I3 176.08(3) . . ? I3 I2 Cs1 122.957(17) . . ? I3 I2 Cs1 109.97(3) . 3_676 ? I2 Cs1 I2 88.863(16) 3_676 . ? I2 Cs1 I4 100.444(15) 3_676 1_655 ? I2 Cs1 I4 62.716(16) 3_676 3_676 ? I1 Cs1 I2 116.23(2) 4_576 3_676 ? I1 Cs1 I2 65.595(17) 4_576 . ? I1 Cs1 I2 40.154(15) . . ? I1 Cs1 I2 71.767(12) . 3_676 ? I1 Cs1 I2 41.926(14) 3_676 3_676 ? I1 Cs1 I2 67.621(19) 3_676 . ? I1 Cs1 I1 105.72(3) . 4_576 ? I1 Cs1 I1 74.445(17) 3_676 4_576 ? I1 Cs1 I1 79.01(2) . 3_676 ? I1 Cs1 I3 72.642(15) 4_576 2_656 ? I1 Cs1 I3 73.668(14) . 3_666 ? I1 Cs1 I3 78.284(15) 4_576 3_666 ? I1 Cs1 I3 117.228(16) 4_576 4_676 ? I1 Cs1 I3 147.65(3) . 2_656 ? I1 Cs1 I3 69.345(18) 3_676 2_656 ? I1 Cs1 I3 135.64(2) . 4_676 ? I1 Cs1 I3 121.587(16) 3_676 4_676 ? I1 Cs1 I3 134.02(3) 3_676 3_666 ? I1 Cs1 I4 170.68(2) 4_576 3_676 ? I1 Cs1 I4 139.466(15) 4_576 1_655 ? I1 Cs1 I4 64.978(17) . 3_676 ? I1 Cs1 I4 146.716(18) . 4_676 ? I1 Cs1 I4 103.362(17) 3_676 3_676 ? I1 Cs1 I4 68.692(19) . 1_655 ? I1 Cs1 I4 137.740(14) 3_676 1_655 ? I1 Cs1 I4 128.656(19) 3_676 4_676 ? I3 Cs1 I2 170.57(2) 4_676 . ? I3 Cs1 I2 67.593(17) 3_666 . ? I3 Cs1 I2 145.029(14) 3_666 3_676 ? I3 Cs1 I2 125.96(3) 2_656 . ? I3 Cs1 I2 80.063(12) 2_656 3_676 ? I3 Cs1 I2 97.277(17) 4_676 3_676 ? I3 Cs1 I3 134.562(15) 2_656 3_666 ? I3 Cs1 I3 103.66(2) 3_666 4_676 ? I3 Cs1 I3 62.50(2) 2_656 4_676 ? I3 Cs1 I4 71.778(19) 4_676 3_676 ? I3 Cs1 I4 71.58(2) 4_676 1_655 ? I3 Cs1 I4 61.435(15) 3_666 1_655 ? I3 Cs1 I4 97.664(18) 3_666 3_676 ? I3 Cs1 I4 115.389(17) 2_656 3_676 ? I3 Cs1 I4 133.63(3) 2_656 1_655 ? I4 Cs1 I2 140.392(15) 4_676 3_676 ? I4 Cs1 I2 100.335(15) 1_655 . ? I4 Cs1 I2 125.931(17) 4_676 . ? I4 Cs1 I2 105.123(14) 3_676 . ? I4 Cs1 I1 71.175(19) 4_676 4_576 ? I4 Cs1 I3 51.306(16) 4_676 4_676 ? I4 Cs1 I3 73.291(14) 4_676 3_666 ? I4 Cs1 I3 64.707(14) 4_676 2_656 ? I4 Cs1 I4 91.89(3) 4_676 1_655 ? I4 Cs1 I4 38.402(15) 3_676 1_655 ? I4 Cs1 I4 115.97(2) 4_676 3_676 ? I2 I1 Cs1 104.267(18) . 4_575 ? I2 I1 Cs1 79.607(18) . . ? I2 I1 Cs1 71.09(3) . 3_676 ? Cs1 I1 Cs1 101.51(2) . 4_575 ? Cs1 I1 Cs1 100.99(2) . 3_676 ? Cs1 I1 Cs1 155.720(19) 3_676 4_575 ? I2 I3 Cs1 125.37(3) . 2_646 ? I2 I3 Cs1 107.990(19) . 4_475 ? I2 I3 Cs1 100.63(2) . 3_666 ? Cs1 I3 Cs1 117.50(2) 2_646 4_475 ? Cs1 I3 Cs1 98.442(10) 2_646 3_666 ? Cs1 I3 Cs1 101.445(19) 3_666 4_475 ? Cs1 I4 Cs1 141.597(15) 3_676 1_455 ? Cs1 I4 Cs1 93.95(3) 4_475 1_455 ? Cs1 I4 Cs1 100.481(15) 4_475 3_676 ? I4 I4 Cs1 66.88(3) 3_576 1_455 ? I4 I4 Cs1 112.11(4) 3_576 4_475 ? I4 I4 Cs1 74.72(2) 3_576 3_676 ? 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 I2 Cs1 4.0347(6) 3_676 ? I2 Cs1 4.3467(11) . ? I2 I1 2.8497(10) . ? I2 I3 3.0287(10) . ? Cs1 I1 3.9255(12) 3_676 ? Cs1 I1 3.8364(7) . ? Cs1 I1 3.9560(10) 4_576 ? Cs1 I3 3.9743(6) 2_656 ? Cs1 I3 3.9959(6) 3_666 ? Cs1 I3 3.9985(12) 4_676 ? Cs1 I4 3.9542(8) 4_676 ? Cs1 I4 4.2951(12) 1_655 ? Cs1 I4 4.0950(9) 3_676 ? I4 I4 2.7659(11) 3_576 ? _cod_database_fobs_code 2022874