#------------------------------------------------------------------------------ #$Date: 2023-12-06 16:50:21 +0100 (Wed, 06 Dec 2023) $ #$Revision: 288091 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/28/2022885.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_2022885 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_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 115.972(9) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.4109(11) _cell_length_b 8.46960(10) _cell_length_c 10.2258(3) _cell_measurement_pressure 4710000 _cell_measurement_reflns_used 1318 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 21.5250 _cell_measurement_theta_min 1.8880 _cell_volume 732.75(10) _computing_cell_refinement 'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)' _computing_data_collection 'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)' _computing_data_reduction 'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)' _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 2014/5 (Sheldrick, 2014)' _diffrn_ambient_environment Helium _diffrn_ambient_pressure 4710000 _diffrn_ambient_temperature 296(2) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_type 'Eiger 9M CdTe' _diffrn_measured_fraction_theta_full 0.378 _diffrn_measured_fraction_theta_max 0.217 _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 -32.00 32.00 0.50 0.20 -- 0.00 0.00 0.00 128 ; _diffrn_measurement_device '1-circle goniometer' _diffrn_measurement_device_type 'esperanto-CrysAlisPro-abstract goniometer imported esperanto images' _diffrn_measurement_method 'phi scan' _diffrn_measurement_specimen_support 'diamond anvil cell' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0454949000 _diffrn_orient_matrix_UB_12 -0.0124804000 _diffrn_orient_matrix_UB_13 -0.0088709000 _diffrn_orient_matrix_UB_21 0.0137166000 _diffrn_orient_matrix_UB_22 -0.0078660000 _diffrn_orient_matrix_UB_23 0.0435078000 _diffrn_orient_matrix_UB_31 -0.0099559000 _diffrn_orient_matrix_UB_32 0.0462054000 _diffrn_orient_matrix_UB_33 0.0050137000 _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 0.0150 _diffrn_reflns_av_unetI/netI 0.0164 _diffrn_reflns_Laue_measured_fraction_full 0.378 _diffrn_reflns_Laue_measured_fraction_max 0.217 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 1753 _diffrn_reflns_point_group_measured_fraction_full 0.378 _diffrn_reflns_point_group_measured_fraction_max 0.217 _diffrn_reflns_theta_full 14.268 _diffrn_reflns_theta_max 21.523 _diffrn_reflns_theta_min 1.890 _diffrn_source 'undulator, ID15B, ESRF' _exptl_absorpt_coefficient_mu 4.968 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.00566 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020) 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 5.806 _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 1.295 _refine_diff_density_min -1.255 _refine_diff_density_rms 0.346 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.284 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 46 _refine_ls_number_reflns 951 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.284 _refine_ls_R_factor_all 0.0343 _refine_ls_R_factor_gt 0.0338 _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^)+(0.0905P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1318 _refine_ls_wR_factor_ref 0.1323 _reflns_Friedel_coverage 0.000 _reflns_number_gt 908 _reflns_number_total 951 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file bm5146sup1.cif _cod_data_source_block CsI4_4p71GPa _cod_depositor_comments ; The following automatic conversions were performed: data name '_diffrn_measurement_specimen_suport' was replaced with '_diffrn_measurement_specimen_support' as specified in the replacement file 'data/replacement-values/replacement_tags.lst'. Automatic conversion script Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas ; _cod_database_code 2022885 _cod_database_fobs_code 2022885 _shelx_shelxl_version_number 2017/1 _chemical_oxdiff_formula CsI4 _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 21.38 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 21.52 _olex2_refinement_description ; ; _shelx_res_file ; TITL csi4_0013_a.res in P2(1)/c csi4_0013.res created by SHELXL-2018/3 at 16:43:36 on 19-Jul-2021 REM Old TITL csi4_0013 in P2(1)/c REM SHELXT solution in P2(1)/c REM R1 0.048, Rweak 0.003, Alpha 0.020, Orientation as input REM Formula found by SHELXT: I4 Cs CELL 0.41077 9.4109 8.4696 10.2258 90 115.972 90 ZERR 4 0.0011 0.0001 0.0003 0 0.009 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC Cs I DISP Cs -1.803 0.7961 2042.8949 DISP I -2.2298 0.677 1764.6088 UNIT 4 16 L.S. 4 0 0 PLAN 7 CONF list 4 MORE -1 fmap 2 53 ACTA OMIT -7 5 12 REM REM REM WGHT 0.090500 FVAR 0.26329 I2 2 0.388565 0.717717 0.397399 11.00000 0.01641 0.02248 = 0.02325 -0.00150 0.01021 0.00121 CS1 1 0.779119 0.881115 0.690445 11.00000 0.02300 0.02527 = 0.02227 0.00150 0.00960 0.00259 I1 2 0.565550 0.915390 0.306241 11.00000 0.01849 0.02948 = 0.02369 0.00106 0.01142 -0.00209 I3 2 0.174089 0.498146 0.451125 11.00000 0.01842 0.02122 = 0.02922 0.00203 0.01205 -0.00057 I4 2 1.052790 0.650893 0.999799 11.00000 0.02018 0.02230 = 0.02751 0.00194 0.01033 0.00402 HKLF 4 REM csi4_0013_a.res in P2(1)/c REM wR2 = 0.1323, GooF = S = 1.284, Restrained GooF = 1.284 for all data REM R1 = 0.0338 for 908 Fo > 4sig(Fo) and 0.0343 for all 951 data REM 46 parameters refined using 0 restraints END WGHT 0.0904 0.0000 REM Highest difference peak 1.295, deepest hole -1.255, 1-sigma level 0.346 Q1 1 0.3443 0.4963 0.4551 11.00000 0.05 1.30 Q2 1 0.7221 1.0039 0.7202 11.00000 0.05 1.26 Q3 1 0.4542 0.5005 0.5243 11.00000 0.05 1.22 Q4 1 0.8406 1.0050 0.6976 11.00000 0.05 1.18 Q5 1 0.1630 0.3425 0.3175 11.00000 0.05 1.12 Q6 1 0.5107 0.7641 0.4838 11.00000 0.05 1.12 Q7 1 0.3056 0.8402 0.3962 11.00000 0.05 1.11 ; _shelx_res_checksum 64869 _shelx_hkl_file ; 0 0 2 653.60 8.10 0 0 3 0.09 0.14 0 0 4 672.05 9.56 0 0 6 1007.63 14.56 0 0 -6 1080.92 15.21 0 0 7 0.03 0.39 0 0 -7 0.94 0.55 0 0 -8 902.40 14.76 0 0 8 862.15 14.37 0 0 9 0.37 0.46 0 0 10 1952.84 27.38 0 0 -10 1909.95 27.48 0 0 -11 -0.28 0.54 0 0 11 -0.54 0.74 0 0 12 19.76 2.27 0 0 -12 16.48 2.05 0 1 -1 5.05 0.32 0 -1 -2 1245.08 14.45 0 -1 2 1273.65 14.61 0 1 2 1282.98 14.42 0 1 -3 3363.06 37.36 0 1 3 3436.37 37.08 0 -1 -3 3372.65 37.09 0 -1 3 3448.25 37.42 0 1 4 744.56 10.15 0 1 -4 724.86 10.36 0 1 -5 5480.80 60.83 0 -1 -5 5568.26 60.39 0 -1 -6 490.20 8.65 0 1 -6 485.11 8.76 0 1 6 460.61 8.24 0 -1 -7 19.42 1.58 0 1 7 20.21 1.56 0 1 -7 19.75 1.68 0 1 -8 387.20 8.62 0 1 8 386.55 8.28 0 -1 8 372.41 8.27 0 -1 9 318.76 8.33 0 1 -9 321.83 8.19 0 -1 -9 326.34 8.22 0 1 9 310.02 7.68 0 -1 10 39.35 2.78 0 -1 -10 38.44 2.78 0 1 -10 37.18 2.78 0 1 10 37.51 2.68 0 -1 -11 913.04 16.48 0 1 11 859.64 16.20 0 -1 11 886.37 16.32 0 1 -11 939.27 16.86 0 1 12 54.68 3.80 0 -1 12 50.91 3.57 0 -1 -12 52.04 3.54 0 -2 1 318.32 4.27 0 -2 2 59.11 1.66 0 2 -2 61.96 1.69 0 2 3 155.29 3.23 0 -2 -3 148.65 3.08 0 2 -3 140.61 3.13 0 -2 3 147.22 3.25 0 -2 -4 954.03 12.30 0 2 4 948.93 12.41 0 -2 4 924.98 12.65 0 2 -4 907.18 12.47 0 -2 -5 33.22 1.71 0 2 5 36.15 1.77 0 2 -5 32.73 1.77 0 -2 6 123.56 3.85 0 -2 -6 128.02 3.81 0 2 -6 124.17 3.90 0 2 6 123.47 3.70 0 2 7 13.37 1.32 0 -2 7 14.01 1.38 0 -2 -7 15.21 1.41 0 2 -7 17.06 1.55 0 2 8 1448.47 20.56 0 -2 -8 1476.30 20.62 0 -2 8 1508.53 20.91 0 2 -8 1471.04 21.05 0 2 -9 48.78 2.94 0 2 9 46.26 2.79 0 -2 -9 43.70 2.72 0 -2 -10 502.51 10.80 0 2 -10 494.17 11.03 0 2 10 472.83 10.69 0 2 -11 10.15 1.63 0 -2 -11 8.70 1.41 0 2 11 8.73 1.52 0 -2 11 9.17 1.55 0 -2 12 171.53 6.77 0 2 -12 180.48 6.95 0 -2 -12 171.31 6.44 0 2 12 183.01 7.14 0 3 -2 818.28 10.43 0 -3 2 839.94 10.43 0 -3 -3 1684.62 19.51 0 3 -3 1715.58 20.06 0 -3 3 1686.44 20.08 0 -3 -4 384.05 6.31 0 -3 4 389.72 6.75 0 3 -4 396.07 6.82 0 -3 -5 3789.47 41.84 0 3 -5 3756.78 42.27 0 -3 5 3651.09 42.58 0 -3 -6 326.50 6.63 0 3 -6 311.10 6.60 0 3 6 307.64 6.84 0 -3 -7 15.06 1.36 0 3 7 17.60 1.60 0 -3 7 15.31 1.48 0 3 -7 13.82 1.38 0 3 -8 116.69 4.30 0 -3 8 117.30 4.37 0 -3 -8 114.49 4.05 0 -3 9 91.56 4.03 0 -3 -9 90.03 3.85 0 3 -9 80.74 3.81 0 -3 10 0.05 0.53 0 -3 -10 0.66 0.51 0 3 -10 0.20 0.62 0 3 -11 4.33 1.20 0 -3 11 4.30 1.24 0 -3 -11 4.56 1.10 0 -3 -12 45.00 3.20 0 3 -12 44.61 3.47 0 -3 12 43.75 3.35 0 -4 1 1489.43 16.74 0 4 -2 2175.43 24.58 0 -4 2 2206.33 24.55 0 -4 3 176.65 3.89 0 4 -3 175.88 3.82 0 -4 -4 1180.31 14.72 0 -4 4 1198.93 15.51 0 4 -5 11.43 1.10 0 -4 5 10.38 1.09 0 4 -6 3210.10 38.13 0 -4 6 3274.10 38.26 0 -4 -6 3249.45 37.32 0 4 -7 9.03 1.17 0 -4 -7 8.59 1.04 0 -4 7 9.44 1.16 0 4 -8 41.73 2.56 0 -4 8 45.52 2.69 0 4 -9 224.63 6.58 0 -4 9 203.33 6.33 0 4 -10 844.62 15.41 0 -4 -10 825.56 14.51 0 -4 10 842.46 15.27 0 -4 -11 100.34 4.57 0 4 -11 105.54 5.03 0 4 -12 58.09 3.96 0 -4 12 53.44 3.72 0 -5 2 1141.50 13.87 0 5 -3 1250.74 15.52 0 -5 3 1226.46 15.59 0 5 -4 356.61 6.77 0 -5 4 426.63 7.02 0 -5 5 345.57 6.75 0 -5 6 60.31 2.73 0 -5 -7 951.39 14.15 0 -5 7 995.76 15.15 0 -5 -8 108.28 3.84 0 -5 8 109.94 4.28 0 -5 -9 18.14 1.62 0 -5 9 21.61 2.02 0 -5 10 21.83 2.17 0 -5 11 105.00 5.05 0 -5 12 176.69 6.96 0 -6 2 4066.82 44.03 0 6 -3 948.93 12.63 0 -6 3 977.14 12.89 0 -6 4 819.49 11.75 0 6 -4 835.97 11.83 0 -6 5 16.72 1.34 0 6 -5 16.37 1.34 0 6 -6 10.30 1.18 0 -6 6 10.07 1.18 0 -6 7 865.74 14.12 0 6 -7 894.37 14.33 0 -6 -7 913.27 13.44 0 -6 8 214.98 6.23 0 6 -9 53.26 3.16 0 -6 9 50.16 3.09 0 6 -10 279.03 7.99 0 -6 10 274.38 7.86 0 -6 11 6.50 1.42 0 6 -11 6.01 1.36 0 -7 1 251.62 4.13 0 -7 2 1.70 0.38 0 -7 4 119.56 3.44 0 7 -5 42.88 2.15 0 -7 5 43.55 2.20 0 7 -6 25.16 1.79 0 -7 6 25.17 1.81 0 7 -7 424.58 8.80 0 -7 7 427.62 8.79 0 -7 8 0.82 0.60 0 7 -8 1.16 0.64 0 7 -9 806.20 14.38 0 -7 9 752.50 14.06 0 -7 10 14.56 1.82 0 7 -10 12.95 1.74 0 -7 11 353.14 9.82 0 7 -11 371.87 9.87 0 -8 0 1277.29 14.62 0 -8 1 10.29 0.69 0 -8 2 153.08 3.33 0 -8 3 515.61 8.12 0 -8 4 116.93 3.44 0 -8 5 1.92 0.57 0 -8 6 41.17 2.29 0 8 -6 39.90 2.20 0 8 -7 269.99 6.55 0 -8 7 257.55 6.45 0 -8 8 135.37 4.85 0 8 -8 137.60 4.79 0 -8 9 0.65 0.63 0 8 -9 0.32 0.60 0 8 -10 4.04 1.04 0 -8 10 4.54 1.11 0 8 -11 3.70 1.11 0 -8 11 4.07 1.21 0 -9 0 -0.12 0.15 0 -9 1 1065.93 12.77 0 -9 2 342.81 5.72 0 -9 3 683.38 9.80 0 -9 4 195.30 4.50 0 -9 5 263.79 5.82 0 -9 6 126.98 4.11 0 -9 7 20.16 1.73 0 -9 8 25.26 2.05 0 9 -9 37.51 2.62 0 -9 9 40.58 2.66 0 9 -10 31.87 2.57 0 -9 10 29.34 2.50 0 -9 11 5.04 1.21 0 -10 0 275.18 3.98 0 -10 1 673.51 8.69 0 -10 2 65.44 1.96 0 -10 4 89.90 2.87 0 -10 5 53.59 2.39 0 -10 6 128.13 4.01 0 -10 7 9.30 1.18 0 -10 8 326.63 7.68 0 -10 9 188.65 5.82 0 10 -9 182.34 5.52 0 -10 10 11.93 1.70 0 10 -10 13.97 1.74 0 -11 0 0.09 0.13 0 -11 -1 66.44 1.26 0 -11 1 65.72 1.69 0 -11 2 11.27 0.78 0 -11 4 185.64 4.20 0 -11 5 71.85 2.70 0 -11 6 132.79 4.01 0 -11 7 10.07 1.17 0 -11 8 4.84 0.91 0 -11 9 46.15 2.81 0 -11 10 17.93 1.87 0 -12 5 0.87 0.38 0 -12 6 11.40 1.10 0 -12 8 8.93 1.25 0 -12 9 0.20 0.43 0 -12 10 29.60 2.30 -1 0 13 0.13 0.59 1 0 -13 0.46 0.67 -1 0 12 4.18 1.21 1 0 -12 4.54 1.21 -1 0 11 0.10 0.51 1 0 -11 -0.21 0.62 -1 0 10 124.22 4.73 1 0 -10 131.94 5.05 1 0 -9 0.31 0.50 -1 0 9 0.04 0.50 1 0 -8 488.16 9.56 -1 0 8 513.52 9.62 -1 0 7 0.09 0.40 1 0 -7 0.27 0.35 -1 0 6 19.74 1.43 1 0 -6 19.61 1.42 -1 0 5 0.16 0.22 -1 0 4 1900.59 21.41 1 0 -4 1698.00 21.20 -1 0 3 3.29 0.40 -1 0 2 21.07 0.85 1 0 3 0.26 0.21 -1 0 -3 0.62 0.26 1 0 4 5745.40 62.85 1 0 5 0.08 0.36 1 0 6 2528.88 31.19 1 0 7 0.99 0.64 1 0 8 241.16 6.72 -1 0 -8 229.84 6.41 1 0 9 -0.05 0.60 -1 0 -9 0.84 0.60 -1 0 -10 293.40 8.27 1 0 10 300.16 8.58 -1 0 -11 -0.23 0.56 1 0 11 0.55 0.68 -1 0 -12 273.15 8.75 -1 -1 13 42.07 3.39 1 -1 -13 40.84 3.37 -1 1 13 39.04 3.23 1 -1 -12 63.92 3.89 -1 -1 12 67.89 4.05 -1 1 12 56.30 3.54 1 -1 -11 13.44 1.72 -1 -1 11 12.79 1.71 -1 1 11 14.00 1.73 -1 -1 10 12.00 1.56 -1 1 10 13.10 1.61 1 -1 -10 11.06 1.49 -1 1 9 989.86 15.59 1 -1 -9 971.87 15.79 -1 -1 9 985.80 15.95 -1 -1 8 2640.94 33.35 -1 1 8 2594.03 32.76 1 -1 -8 2764.89 33.30 1 1 -8 2718.84 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-13 56.28 3.13 -4 6 13 56.69 3.08 4 -6 -12 27.30 2.11 -4 6 12 25.39 2.03 -4 -6 12 28.28 2.81 4 -6 -11 12.08 1.36 4 -6 -10 31.83 2.00 -4 6 10 31.28 1.96 -4 6 9 286.79 6.13 4 -6 -9 282.33 5.97 4 -6 -8 319.08 5.95 -4 6 7 41.27 1.77 -4 6 6 1054.32 13.19 -4 6 5 1250.57 14.52 -4 6 4 9.92 0.56 -4 7 15 30.24 2.51 -4 7 14 0.23 0.54 4 -7 -14 0.45 0.58 -4 7 13 38.13 2.56 4 -7 -13 44.50 2.74 -4 7 12 138.04 4.70 4 -7 -12 152.48 4.88 -4 7 11 54.41 2.74 -4 7 10 136.17 4.14 -4 7 9 1130.17 15.61 4 -7 -9 1137.03 15.37 -4 7 8 259.16 5.44 -4 7 5 37.57 1.16 -4 7 1 298.18 4.26 -4 7 0 118.08 2.57 -4 7 -1 244.39 4.42 -4 7 -2 96.81 2.78 -4 7 -3 340.93 6.23 -4 7 -4 101.76 3.19 -4 7 -5 1054.34 15.01 -4 7 -6 70.43 3.01 4 -8 -15 0.70 0.56 4 -8 -14 104.43 4.09 4 -8 -13 45.78 2.58 4 -8 -12 31.88 2.04 -4 8 11 18.65 1.80 4 -8 -11 17.55 1.44 -4 8 10 30.45 2.01 4 -8 -10 27.69 1.66 -4 8 9 80.83 2.88 4 -8 -9 88.68 2.77 -4 8 0 77.38 1.84 -4 8 -1 80.05 2.37 -4 8 -6 77.53 3.11 -4 8 -7 15.54 1.41 4 -9 -13 26.36 1.83 4 -9 -11 43.11 2.17 -4 9 -1 212.85 3.78 -4 9 -2 219.78 4.43 -4 9 -3 41.06 2.04 -4 9 -4 1.65 0.57 -4 9 -5 42.76 2.40 -4 9 -6 28.74 2.03 -4 9 -7 33.54 2.18 -4 9 -8 59.49 2.94 -4 10 -3 133.59 3.43 -4 10 -4 107.89 3.49 -4 10 -5 21.90 1.78 -4 10 -6 7.37 1.19 -4 10 -7 96.65 4.15 -4 11 -5 39.98 2.20 5 0 -14 501.91 11.94 -5 0 14 470.18 11.70 5 0 -13 -0.11 0.68 -5 0 13 0.23 0.60 -5 0 12 83.23 4.23 5 0 -12 87.37 4.24 -5 0 11 0.38 0.54 5 0 -11 -0.04 0.53 -5 0 10 816.91 14.98 5 -1 -14 305.86 8.81 -5 1 14 299.27 8.92 5 1 -14 295.18 9.12 -5 -1 14 289.45 8.98 5 -1 -13 17.48 2.01 -5 1 13 16.19 1.98 5 1 -13 17.72 2.10 -5 -1 13 18.22 2.23 -5 -1 12 394.58 10.07 5 1 -12 421.14 9.91 -5 1 12 397.13 9.74 5 1 -11 602.02 11.87 -5 1 11 570.83 11.75 -5 -1 11 593.42 12.34 5 -1 -11 599.81 11.64 -5 1 10 0.21 0.43 -5 2 14 16.67 2.11 -5 -2 14 19.13 2.35 -5 2 13 291.57 8.33 -5 -2 13 279.74 8.83 -5 -2 12 177.04 6.72 5 -2 -12 162.35 5.68 -5 2 12 165.04 5.90 5 -2 -11 59.28 3.20 5 -2 -10 529.59 10.19 5 -3 -14 5.18 1.20 -5 3 14 5.82 1.27 5 3 -13 226.85 7.46 5 -3 -13 227.87 6.94 -5 3 13 228.74 7.11 5 -3 -12 3.16 0.91 -5 3 12 2.60 0.85 5 -3 -11 262.48 6.86 -5 3 11 232.88 6.47 5 -3 -10 113.55 4.09 -5 3 10 106.94 4.13 -5 3 9 78.17 3.25 -5 3 8 3016.51 36.98 -5 4 15 58.35 3.76 -5 4 14 46.82 3.18 5 -4 -14 50.09 3.25 -5 4 13 87.43 4.16 5 -4 -13 90.61 4.18 5 -4 -12 0.56 0.63 -5 4 12 0.57 0.59 -5 4 11 65.10 3.23 5 -4 -11 72.52 3.38 5 -4 -10 210.59 5.54 -5 4 10 192.78 5.41 -5 4 9 527.79 9.72 -5 4 8 576.35 10.02 -5 4 7 133.54 4.63 -5 5 15 19.36 2.13 5 -5 -15 19.40 2.12 5 -5 -14 60.45 3.51 -5 5 13 384.83 9.16 5 -5 -13 409.34 9.33 -5 5 12 18.22 1.78 5 -5 -12 18.35 1.80 -5 5 11 190.23 5.58 5 -5 -11 190.15 5.42 -5 5 10 361.66 7.65 -5 5 9 9.28 1.05 -5 5 8 784.02 11.91 -5 5 6 734.60 14.17 -5 6 15 21.63 2.09 5 -6 -15 25.40 2.34 -5 6 14 3.96 0.98 5 -6 -14 5.37 1.13 -5 6 13 224.62 6.23 -5 6 12 151.90 4.88 5 -6 -12 166.80 5.19 5 -6 -11 -0.09 0.43 -5 6 9 59.59 2.49 -5 6 8 82.62 2.78 -5 6 7 118.79 3.14 -5 6 6 23.61 1.31 5 -7 -15 0.84 0.67 -5 7 15 0.38 0.53 -5 7 14 2.67 0.79 5 -7 -14 3.39 0.92 -5 7 13 13.77 1.43 5 -7 -13 16.48 1.63 -5 7 12 5.00 0.88 5 -7 -12 6.03 0.94 -5 7 11 85.48 3.18 -5 7 10 67.96 2.70 -5 7 9 460.88 7.78 -5 7 8 55.79 2.07 5 -8 -15 46.59 2.76 -5 8 14 2.90 0.82 5 -8 -14 4.10 0.86 -5 8 13 25.37 1.96 5 -8 -13 31.04 2.03 -5 8 12 201.37 5.45 -5 8 11 195.83 5.16 -5 8 10 12.26 1.17 -5 8 9 9.41 0.98 -5 8 8 29.72 1.62 -5 8 7 37.91 1.51 -5 8 6 9.29 0.62 -5 8 5 746.54 8.51 -5 8 2 1.55 0.22 -5 8 1 412.34 5.72 -5 8 0 295.26 4.75 -5 8 -1 30.71 1.31 -5 9 1 521.80 6.34 -5 9 0 324.60 5.11 -5 9 -1 1.41 0.42 -5 9 -2 216.16 4.89 -5 9 -3 0.25 0.35 -5 9 -4 7.14 0.89 -5 10 -1 207.32 3.81 -5 10 -2 13.98 1.09 -5 10 -3 0.51 0.45 -5 10 -4 23.04 1.90 -6 0 14 211.68 8.15 -6 1 13 212.07 7.64 6 -2 -14 9.97 1.60 -6 2 14 10.96 1.86 -6 2 13 313.62 9.33 -6 2 12 6.77 1.45 -6 3 15 6.98 1.56 6 -3 -14 235.19 7.32 -6 3 14 254.16 8.35 -6 3 13 2.47 1.00 -6 3 12 4.56 1.23 -6 3 11 343.98 9.51 -6 4 15 7.52 1.66 6 -4 -15 7.25 1.38 -6 4 14 96.94 5.04 -6 4 13 221.41 7.38 -6 4 12 2.67 0.94 -6 4 11 53.12 3.43 -6 4 10 307.20 9.06 6 -5 -15 23.92 2.31 -6 5 15 33.83 3.03 -6 5 13 2.69 0.95 -6 5 12 339.52 8.71 -6 5 11 1731.48 25.07 -6 5 10 98.33 4.43 -6 5 9 92.25 4.84 -6 6 15 43.83 3.08 -6 6 14 102.79 4.55 -6 6 13 26.27 2.16 -6 6 11 6.94 1.09 -6 6 8 2762.57 36.24 -6 7 15 10.69 1.47 -6 7 14 0.15 0.41 -6 7 13 42.93 2.48 -6 7 12 11.02 1.24 -6 7 11 2.42 0.63 -6 7 10 60.65 2.54 -6 7 9 38.44 1.86 -6 7 8 33.72 1.72 -6 7 7 349.92 6.69 -6 8 14 3.84 0.78 -6 8 13 0.64 0.46 -6 8 12 62.65 2.68 -6 8 11 77.46 2.76 -6 8 10 46.07 2.01 -6 8 9 129.21 3.26 -6 8 8 89.09 2.49 -6 8 7 371.46 5.56 -6 8 6 201.22 3.41 -6 8 5 15.54 1.16 -6 10 1 3.30 0.35 -6 10 0 59.87 2.10 -7 3 15 9.17 2.75 -7 4 15 8.13 3.00 -7 4 14 520.66 21.23 -7 5 15 60.54 6.94 -7 5 14 1.60 1.99 -7 5 12 6236.28 365.71 -7 6 15 35.00 4.27 -7 6 14 24.84 3.40 -7 6 13 31.10 3.80 -7 6 11 522.32 39.69 -7 7 15 174.63 7.09 -7 7 14 73.28 4.25 -7 7 13 82.44 4.22 -7 7 12 98.43 4.51 -7 7 11 133.03 5.29 -7 7 10 282.53 9.74 -7 8 13 26.01 1.86 -7 8 12 13.46 1.27 -7 8 11 56.25 2.44 -7 8 10 158.55 4.12 -7 8 9 63.73 2.51 -7 9 8 21.28 1.09 -7 9 7 650.66 8.28 0 0 0 0.00 0.00 TITL csi4_0013 in P2(1)/c REM P2(1)/c (#14 in standard setting) CELL 0.41077 9.410886 8.469612 10.225806 90.0000 115.9723 90.0000 ZERR 4.00 0.001145 0.000145 0.000347 0.0000 0.0087 0.0000 LATT 1 SYMM -x, y+1/2,-z+1/2 SFAC I Cs UNIT 16.00 4.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 94015 _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 - Detector area scaling ; _oxdiff_exptl_absorpt_empirical_full_max 120.617 _oxdiff_exptl_absorpt_empirical_full_min 0.655 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 0.38857(15) 0.71772(6) 0.39740(5) 0.0202(6) Uani 1 1 d . . . . . Cs1 Cs 0.77912(15) 0.88112(6) 0.69044(5) 0.0236(5) Uani 1 1 d . . . . . I1 I 0.56555(17) 0.91539(7) 0.30624(6) 0.0231(6) Uani 1 1 d . . . . . I3 I 0.17409(16) 0.49815(6) 0.45113(6) 0.0224(6) Uani 1 1 d . . . . . I4 I 1.05279(16) 0.65089(6) 0.99980(6) 0.0234(6) 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 0.0164(17) 0.0225(3) 0.0233(3) -0.00150(12) 0.0102(5) 0.0012(3) Cs1 0.0230(16) 0.0253(3) 0.0223(3) 0.00150(12) 0.0096(5) 0.0026(3) I1 0.0185(18) 0.0295(4) 0.0237(3) 0.00106(13) 0.0114(5) -0.0021(3) I3 0.0184(17) 0.0212(3) 0.0292(3) 0.00203(13) 0.0120(5) -0.0006(3) I4 0.0202(17) 0.0223(4) 0.0275(3) 0.00194(13) 0.0103(5) 0.0040(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cs Cs -1.8030 0.7961 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -2.2298 0.6770 '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 91.10(3) 3_676 . ? I1 I2 Cs1 62.47(3) . . ? I1 I2 Cs1 67.71(3) . 3_676 ? I1 I2 I3 172.11(3) . . ? I3 I2 Cs1 111.67(4) . 3_676 ? I3 I2 Cs1 125.26(2) . . ? I2 Cs1 I2 88.90(3) 3_676 . ? I2 Cs1 Cs1 45.595(18) 3_676 3_676 ? I2 Cs1 Cs1 43.301(19) . 3_676 ? I2 Cs1 I1 117.80(4) 3_676 4_576 ? I2 Cs1 I4 104.51(2) 3_676 4_575 ? I2 Cs1 I4 101.70(2) . 4_575 ? I2 Cs1 I4 63.08(2) 3_676 2_756 ? I1 Cs1 I2 44.53(2) 3_676 3_676 ? I1 Cs1 I2 71.405(19) . 3_676 ? I1 Cs1 I2 62.57(2) 4_576 . ? I1 Cs1 I2 68.31(3) 3_676 . ? I1 Cs1 I2 44.17(2) . . ? I1 Cs1 Cs1 43.01(2) . 3_676 ? I1 Cs1 Cs1 41.142(19) 3_676 3_676 ? I1 Cs1 Cs1 89.47(4) 4_576 3_676 ? I1 Cs1 I1 106.51(4) . 4_576 ? I1 Cs1 I1 84.15(3) . 3_676 ? I1 Cs1 I1 73.29(2) 3_676 4_576 ? I1 Cs1 I3 148.50(4) . 2_656 ? I1 Cs1 I3 133.39(4) . 4_676 ? I1 Cs1 I3 74.935(18) . 3_666 ? I1 Cs1 I4 133.34(2) 4_576 4_575 ? I1 Cs1 I4 147.63(3) . . ? I1 Cs1 I4 168.88(2) 4_576 2_756 ? I1 Cs1 I4 106.93(2) 3_676 2_756 ? I1 Cs1 I4 145.26(2) 3_676 4_575 ? I1 Cs1 I4 68.10(3) . 4_575 ? I1 Cs1 I4 62.75(3) . 2_756 ? I3 Cs1 I2 67.15(3) 3_666 . ? I3 Cs1 I2 96.33(3) 4_676 3_676 ? I3 Cs1 I2 81.039(19) 2_656 3_676 ? I3 Cs1 I2 172.89(3) 4_676 . ? I3 Cs1 I2 146.33(2) 3_666 3_676 ? I3 Cs1 I2 122.49(4) 2_656 . ? I3 Cs1 Cs1 107.06(3) 3_666 3_676 ? I3 Cs1 Cs1 106.08(4) 2_656 3_676 ? I3 Cs1 Cs1 141.69(2) 4_676 3_676 ? I3 Cs1 I1 72.91(2) 3_666 4_576 ? I3 Cs1 I1 118.79(2) 4_676 3_676 ? I3 Cs1 I1 65.26(3) 2_656 3_676 ? I3 Cs1 I1 72.94(2) 2_656 4_576 ? I3 Cs1 I1 132.73(4) 3_666 3_676 ? I3 Cs1 I1 118.47(2) 4_676 4_576 ? I3 Cs1 I3 131.438(18) 3_666 2_656 ? I3 Cs1 I3 63.35(4) 2_656 4_676 ? I3 Cs1 I3 106.08(3) 3_666 4_676 ? I3 Cs1 I4 72.35(3) 4_676 4_575 ? I3 Cs1 I4 73.13(2) 3_666 . ? I3 Cs1 I4 135.70(4) 2_656 4_575 ? I3 Cs1 I4 100.32(3) 3_666 2_756 ? I3 Cs1 I4 71.54(3) 4_676 2_756 ? I3 Cs1 I4 117.55(2) 2_656 2_756 ? I3 Cs1 I4 62.83(2) 2_656 . ? I3 Cs1 I4 53.79(2) 4_676 . ? I3 Cs1 I4 60.79(3) 3_666 4_575 ? I4 Cs1 I2 140.176(19) . 3_676 ? I4 Cs1 I2 123.70(2) . . ? I4 Cs1 I2 106.87(2) 2_756 . ? I4 Cs1 Cs1 157.41(4) . 3_676 ? I4 Cs1 Cs1 108.47(2) 4_575 3_676 ? I4 Cs1 Cs1 84.08(2) 2_756 3_676 ? I4 Cs1 I1 68.76(3) . 4_576 ? I4 Cs1 I1 122.13(2) . 3_676 ? I4 Cs1 I4 118.37(3) . 2_756 ? I4 Cs1 I4 91.52(4) . 4_575 ? I4 Cs1 I4 42.12(2) 2_756 4_575 ? I2 I1 Cs1 67.76(4) . 3_676 ? I2 I1 Cs1 100.71(3) . 4_575 ? I2 I1 Cs1 73.35(3) . . ? Cs1 I1 Cs1 100.01(4) . 4_575 ? Cs1 I1 Cs1 95.85(3) . 3_676 ? Cs1 I1 Cs1 156.78(3) 3_676 4_575 ? I2 I3 Cs1 105.65(4) . 3_666 ? I2 I3 Cs1 104.31(3) . 4_475 ? I2 I3 Cs1 124.48(4) . 2_646 ? Cs1 I3 Cs1 102.69(3) 3_666 4_475 ? Cs1 I3 Cs1 100.295(13) 3_666 2_646 ? Cs1 I3 Cs1 116.65(4) 2_646 4_475 ? Cs1 I4 Cs1 137.88(2) 2_746 4_576 ? Cs1 I4 Cs1 95.83(4) . 4_576 ? Cs1 I4 Cs1 99.96(2) . 2_746 ? I4 I4 Cs1 67.15(4) 3_767 4_576 ? I4 I4 Cs1 112.38(6) 3_767 . ? I4 I4 Cs1 70.73(3) 3_767 2_746 ? 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 3.6878(9) 3_676 ? I2 Cs1 3.8415(15) . ? I2 I1 2.7939(14) . ? I2 I3 2.9674(14) . ? Cs1 Cs1 5.376(2) 3_676 ? Cs1 I1 3.6863(18) 3_676 ? Cs1 I1 3.5557(9) . ? Cs1 I1 3.7192(13) 4_576 ? Cs1 I3 3.6285(8) 3_666 ? Cs1 I3 3.6328(7) 2_656 ? Cs1 I3 3.6454(16) 4_676 ? Cs1 I4 3.8607(15) 4_575 ? Cs1 I4 3.6478(11) . ? Cs1 I4 3.7687(12) 2_756 ? I4 I4 2.7430(15) 3_767 ?