#------------------------------------------------------------------------------ #$Date: 2023-12-06 16:50:21 +0100 (Wed, 06 Dec 2023) $ #$Revision: 288091 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/28/2022884.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_2022884 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' _atom_sites_solution_primary iterative _audit_creation_date 2021-07-20 _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272) ; _audit_update_record ; 2021-07-20 deposited with the CCDC. 2021-07-23 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 115.934(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.4705(13) _cell_length_b 8.5022(2) _cell_length_c 10.2962(4) _cell_measurement_pressure 4190000 _cell_measurement_reflns_used 1356 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 21.4080 _cell_measurement_theta_min 1.8770 _cell_volume 745.56(12) _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 'olex2.refine 1.3 (Bourhis et al., 2015)' _computing_structure_solution 'olex2.solve 1.3 (Bourhis et al., 2015)' _diffrn_ambient_environment Helium _diffrn_ambient_pressure 4190000 _diffrn_ambient_temperature 296(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 0.389 _diffrn_measured_fraction_theta_max 0.227 _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 -0.0452271000 _diffrn_orient_matrix_UB_12 -0.0124082000 _diffrn_orient_matrix_UB_13 -0.0088285000 _diffrn_orient_matrix_UB_21 0.0135737000 _diffrn_orient_matrix_UB_22 -0.0078538000 _diffrn_orient_matrix_UB_23 0.0431845000 _diffrn_orient_matrix_UB_31 -0.0098781000 _diffrn_orient_matrix_UB_32 0.0460224000 _diffrn_orient_matrix_UB_33 0.0049917000 _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 0.0130 _diffrn_reflns_av_unetI/netI 0.0145 _diffrn_reflns_Laue_measured_fraction_full 0.389 _diffrn_reflns_Laue_measured_fraction_max 0.227 _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 16 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 1843 _diffrn_reflns_point_group_measured_fraction_full 0.389 _diffrn_reflns_point_group_measured_fraction_max 0.227 _diffrn_reflns_theta_full 14.268 _diffrn_reflns_theta_max 21.408 _diffrn_reflns_theta_min 1.879 _diffrn_source 'undulator, ID15B, ESRF' _exptl_absorpt_coefficient_mu 4.883 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.86504 _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 5.706 _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 1.134 _refine_diff_density_min -1.335 _refine_diff_density_rms 0.396 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.099 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 46 _refine_ls_number_reflns 993 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.099 _refine_ls_R_factor_all 0.0223 _refine_ls_R_factor_gt 0.0217 _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^)+(0.0415P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0607 _refine_ls_wR_factor_ref 0.0611 _reflns_Friedel_coverage 0.000 _reflns_number_gt 952 _reflns_number_total 993 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file bm5146sup1.cif _cod_data_source_block CsI4_4p19GPa _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 2022884 _cod_database_fobs_code 2022884 _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 22.21 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 21.41 _olex2_refinement_description ; ; _shelx_res_file ; TITL csi4_0010_a.res in P2(1)/c csi4_0010.res created by SHELXL-2018/3 at 16:36:18 on 19-Jul-2021 REM Old TITL csi4_0010 in P2(1)/c REM SHELXT solution in P2(1)/c REM R1 0.046, Rweak 0.002, Alpha 0.013, Orientation as input REM Formula found by SHELXT: I4 Cs CELL 0.41077 9.4705 8.5022 10.2962 90 115.934 90 ZERR 4 0.0013 0.0002 0.0004 0 0.01 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 REM REM REM WGHT 0.041500 FVAR 0.27773 I2 2 0.388283 0.716858 0.396994 11.00000 0.02597 0.02289 = 0.02394 -0.00156 0.01174 0.00147 CS1 1 0.778904 0.880618 0.690618 11.00000 0.02883 0.02621 = 0.02311 0.00161 0.01036 0.00239 I1 2 0.565294 0.914279 0.307255 11.00000 0.02536 0.03033 = 0.02451 0.00127 0.01208 -0.00208 I3 2 0.174149 0.499213 0.451428 11.00000 0.02532 0.02137 = 0.03084 0.00227 0.01359 -0.00040 I4 2 1.052579 0.650259 0.999548 11.00000 0.02532 0.02277 = 0.02885 0.00183 0.01123 0.00385 HKLF 4 REM csi4_0010_a.res in P2(1)/c REM wR2 = 0.0611, GooF = S = 1.099, Restrained GooF = 1.099 for all data REM R1 = 0.0217 for 952 Fo > 4sig(Fo) and 0.0223 for all 993 data REM 46 parameters refined using 0 restraints END WGHT 0.0415 0.0000 REM Highest difference peak 1.134, deepest hole -1.335, 1-sigma level 0.396 Q1 1 0.0190 0.4022 0.2602 11.00000 0.05 1.13 Q2 1 1.0608 0.6398 0.7604 11.00000 0.05 1.07 Q3 1 0.2924 0.8853 0.3429 11.00000 0.05 1.04 Q4 1 0.5034 0.6429 0.5559 11.00000 0.05 1.00 Q5 1 0.1844 0.8255 0.3193 11.00000 0.05 0.99 Q6 1 0.3933 0.6397 0.2241 11.00000 0.05 0.96 Q7 1 1.1294 0.5885 1.0952 11.00000 0.05 0.94 ; _shelx_res_checksum 5456 _shelx_hkl_file ; 0 0 -2 758.32 8.48 0 0 2 817.99 8.44 0 0 3 0.28 0.18 0 0 4 698.64 9.25 0 0 -6 1255.72 16.20 0 0 6 1265.06 15.78 0 0 7 0.46 0.51 0 0 -7 0.72 0.57 0 0 8 887.08 14.05 0 0 -8 914.41 14.65 0 0 -9 0.75 0.78 0 0 9 0.38 0.56 0 0 10 2024.72 26.16 0 0 -10 1953.53 26.02 0 0 -11 -0.06 0.67 0 0 11 0.06 0.65 0 0 12 18.37 2.33 0 0 -12 18.89 2.36 0 1 -1 5.80 0.37 0 -1 1 6.39 0.40 0 -1 -2 1495.25 14.09 0 -1 2 1502.99 14.50 0 1 2 1470.47 14.07 0 1 -3 4048.47 36.14 0 -1 3 3940.61 36.12 0 -1 -3 3944.42 35.68 0 1 4 807.59 10.23 0 -1 -4 816.90 10.41 0 1 -4 814.95 10.68 0 1 -5 6002.40 56.39 0 -1 -5 6114.78 55.86 0 1 6 563.02 9.28 0 -1 -6 583.29 9.50 0 1 -7 27.98 2.17 0 1 7 25.03 1.89 0 -1 -7 24.43 1.91 0 1 8 373.87 8.15 0 -1 -8 369.33 8.34 0 1 -8 368.30 8.39 0 -1 8 392.60 8.53 0 -1 9 312.21 8.06 0 1 9 303.94 7.81 0 1 -9 293.38 8.10 0 -1 -9 320.14 8.27 0 1 10 41.07 2.99 0 -1 10 47.72 3.26 0 1 -10 37.04 2.92 0 -1 -10 45.23 3.27 0 -1 11 1008.09 17.26 0 1 11 1018.47 17.45 0 -1 -11 991.71 17.23 0 1 -11 1006.10 17.66 0 -1 12 64.64 4.23 0 -1 -12 61.55 4.13 0 1 12 63.55 4.21 0 1 13 21.84 2.71 0 2 -1 360.48 4.36 0 -2 1 370.38 4.37 0 2 -2 48.94 1.55 0 -2 -2 46.63 1.35 0 -2 2 44.98 1.50 0 2 3 170.01 3.41 0 -2 -3 164.71 3.23 0 -2 3 164.69 3.56 0 2 -4 1025.07 12.68 0 2 4 1017.69 12.11 0 -2 4 1058.56 12.73 0 -2 -4 1040.79 11.99 0 -2 5 30.41 1.82 0 2 -5 28.12 1.77 0 2 5 29.89 1.70 0 -2 -5 31.24 1.74 0 -2 6 138.85 4.17 0 2 6 147.25 4.22 0 2 -6 144.17 4.44 0 -2 -6 144.95 4.20 0 2 -7 27.71 2.10 0 -2 7 26.40 2.02 0 -2 -7 25.05 1.90 0 2 7 26.60 1.95 0 -2 -8 1675.95 21.12 0 2 8 1719.58 21.18 0 -2 -9 53.07 3.19 0 -2 9 49.76 3.13 0 2 -9 53.63 3.29 0 2 9 57.90 3.25 0 2 10 545.32 11.33 0 2 -10 512.84 11.73 0 -2 10 551.95 11.76 0 -2 -10 556.15 11.81 0 2 11 15.16 2.01 0 2 -11 12.21 1.89 0 -2 11 12.77 1.91 0 -2 -11 15.49 2.00 0 -2 12 160.37 6.64 0 2 12 173.94 7.05 0 -2 -12 181.00 7.11 0 2 -12 163.57 6.83 0 3 -2 795.28 9.08 0 -3 2 784.96 9.04 0 -3 3 1804.78 18.31 0 3 -3 1797.37 18.25 0 -3 4 408.25 6.88 0 -3 -4 390.01 6.21 0 -3 5 4712.81 44.97 0 3 -5 4642.57 44.60 0 3 -6 392.06 7.69 0 -3 -6 403.67 7.61 0 -3 6 378.62 7.71 0 3 -7 13.31 1.50 0 -3 -7 11.57 1.30 0 3 7 13.48 1.47 0 -3 7 14.70 1.54 0 3 -8 158.36 5.37 0 -3 -8 158.99 5.17 0 -3 8 159.27 5.33 0 3 -9 115.84 4.91 0 -3 9 108.87 4.61 0 -3 -9 111.19 4.55 0 -3 -10 1.75 0.81 0 3 -10 1.42 0.80 0 -3 10 1.68 0.85 0 3 -11 8.32 1.71 0 -3 11 6.79 1.48 0 -3 -11 5.91 1.31 0 3 -12 44.63 3.58 0 -3 12 40.79 3.43 0 -3 -12 43.60 3.36 0 -4 1 1648.59 15.61 0 4 -2 2390.77 22.47 0 -4 2 2350.22 22.48 0 -4 3 205.96 4.27 0 4 -3 206.03 4.32 0 -4 4 1352.22 15.71 0 -4 -4 1344.86 14.58 0 4 -5 26.65 1.74 0 -4 5 27.89 1.80 0 4 -6 3625.62 37.13 0 -4 -6 3645.99 35.89 0 -4 6 3652.26 36.91 0 -4 -7 15.58 1.47 0 4 -7 14.37 1.57 0 -4 7 14.65 1.54 0 -4 8 62.66 3.33 0 4 -8 57.36 3.23 0 -4 9 237.71 6.92 0 4 -9 239.07 7.15 0 4 -10 900.45 15.96 0 -4 10 920.24 15.85 0 -4 -11 104.64 4.98 0 4 -11 102.10 5.15 0 -4 11 99.02 5.06 0 4 -12 62.13 4.19 0 -4 12 65.39 4.33 0 -5 1 5560.68 48.20 0 -5 2 1359.85 14.33 0 -5 3 1311.37 14.58 0 5 -3 1274.38 14.41 0 5 -4 452.33 7.54 0 -5 4 469.30 7.67 0 -5 5 403.20 7.44 0 -5 6 73.49 3.23 0 -5 -6 72.26 2.87 0 -5 -7 1018.17 14.21 0 -5 7 1034.91 15.24 0 -5 8 99.08 4.20 0 -5 -8 101.79 3.96 0 -5 -9 16.54 1.74 0 -5 9 17.65 1.95 0 -5 -10 26.07 2.28 0 -5 10 25.92 2.44 0 -5 11 122.88 5.55 0 -5 12 169.28 6.96 0 -6 1 63.18 1.77 0 -6 2 4441.18 40.02 0 -6 3 1069.27 12.92 0 6 -3 1114.24 12.80 0 6 -4 934.17 12.02 0 -6 4 931.16 12.15 0 6 -5 21.55 1.61 0 -6 5 20.44 1.57 0 6 -6 5.99 1.00 0 -6 6 5.80 1.00 0 -6 -6 4.69 0.78 0 6 -7 914.19 13.98 0 -6 7 926.07 14.20 0 6 -8 197.95 6.02 0 -6 8 220.53 6.38 0 -6 9 54.26 3.32 0 6 -9 51.62 3.23 0 -6 10 250.52 7.55 0 6 -10 249.60 7.58 0 -6 11 10.51 1.79 0 6 -11 9.04 1.62 0 -7 1 282.79 4.32 0 -7 2 3.86 0.54 0 -7 3 10.24 0.98 0 -7 4 83.85 2.97 0 7 -4 82.91 2.82 0 7 -5 36.24 2.03 0 -7 5 34.04 2.03 0 7 -6 52.08 2.46 0 -7 6 22.29 1.83 0 -7 7 442.99 9.11 0 7 -7 439.51 8.88 0 -7 8 0.80 0.61 0 7 -8 0.86 0.66 0 7 -9 815.00 14.23 0 -7 9 860.74 14.63 0 -7 10 7.26 1.41 0 7 -10 8.30 1.50 0 -7 11 319.17 9.17 0 7 -11 348.38 9.50 0 -8 0 1392.95 13.55 0 -8 1 6.87 0.62 0 -8 2 157.82 3.40 0 -8 3 529.97 7.82 0 -8 4 166.76 4.26 0 -8 5 1.21 0.53 0 8 -5 1.36 0.52 0 8 -6 57.47 2.79 0 -8 6 61.22 2.92 0 -8 7 330.10 7.53 0 8 -7 336.91 7.54 0 8 -8 140.95 4.92 0 -8 8 146.66 5.16 0 -8 9 0.48 0.62 0 8 -9 0.24 0.62 0 8 -10 3.09 0.96 0 -8 10 3.19 1.00 0 -8 11 4.52 1.23 0 8 -11 5.00 1.27 0 -9 0 -0.06 0.17 0 -9 1 1112.02 11.73 0 -9 2 377.49 5.88 0 -9 3 769.20 10.12 0 -9 4 225.66 4.98 0 -9 5 310.23 6.54 0 -9 6 107.93 3.97 0 -9 7 24.72 2.00 0 -9 8 33.42 2.44 0 -9 9 33.63 2.56 0 -9 10 38.63 2.94 0 9 -10 38.54 2.86 0 9 -11 7.62 1.43 0 -9 11 8.32 1.56 0 -10 0 358.65 4.67 0 -10 1 748.38 8.68 0 -10 2 74.52 2.28 0 -10 3 0.60 0.36 0 -10 4 116.94 3.59 0 -10 5 49.60 2.42 0 -10 6 130.37 4.11 0 -10 7 16.00 1.61 0 -10 8 337.53 7.80 0 10 -9 161.96 5.44 0 -10 9 171.66 5.71 0 10 -10 12.22 1.86 0 -10 10 7.68 1.41 0 -11 0 0.02 0.15 0 -11 1 86.04 2.08 0 -11 -1 84.60 1.47 0 -11 2 4.39 0.56 0 -11 4 214.48 4.81 0 -11 5 81.38 3.05 0 -11 6 127.86 4.16 0 -11 7 8.29 1.15 0 -11 8 6.45 1.11 0 -11 9 41.08 2.76 0 -11 10 18.89 2.04 0 -12 5 0.21 0.33 0 -12 6 12.31 1.24 0 -12 7 26.83 1.97 0 -12 8 9.72 1.32 0 -12 9 0.45 0.52 0 -12 10 40.67 2.83 -1 0 13 -0.07 0.75 1 0 -13 -0.30 0.87 -1 0 12 9.89 1.76 1 0 -12 8.47 1.71 -1 0 11 0.42 0.72 1 0 -11 -0.24 0.57 -1 0 10 157.00 5.62 1 0 -10 157.91 5.80 -1 0 9 0.05 0.53 1 0 -9 0.56 0.57 -1 0 8 572.03 10.20 1 0 -8 599.46 11.03 -1 0 7 -0.17 0.43 1 0 -7 0.04 0.38 1 0 -6 11.13 1.21 -1 0 6 10.02 1.13 1 0 -5 0.02 0.22 -1 0 5 0.32 0.28 -1 0 4 2276.04 22.97 1 0 -4 2306.25 23.17 -1 0 3 3.78 0.47 -1 0 2 26.24 0.99 -1 0 -3 2.20 0.42 1 0 3 0.18 0.19 -1 0 -4 6110.87 54.95 1 0 4 6030.02 55.03 1 0 5 0.48 0.39 1 0 6 2558.09 27.74 1 0 7 -0.16 0.53 1 0 8 255.69 7.07 -1 0 -8 256.65 7.13 -1 0 -9 0.43 0.65 1 0 9 0.46 0.73 1 0 10 267.47 8.17 -1 0 -10 270.74 8.18 1 0 11 0.77 0.91 -1 0 -11 -0.07 0.69 -1 0 -12 285.41 9.38 -1 -1 13 54.16 4.00 1 -1 -13 50.88 3.87 -1 1 13 50.63 3.79 1 1 -13 53.46 4.06 -1 1 12 70.71 4.19 1 -1 -12 83.71 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-4 -2 9 878.11 14.60 4 2 -9 919.21 14.27 -4 2 9 907.02 13.79 -4 2 8 1356.44 17.31 4 -2 -8 1269.27 16.74 -4 2 7 908.00 12.68 4 -3 -14 7.05 1.52 -4 3 14 7.68 1.52 4 -3 -13 114.16 5.15 -4 3 13 110.64 4.98 4 3 -13 119.81 5.61 -4 -3 13 121.39 5.96 -4 3 12 2.04 0.86 4 3 -12 2.37 1.03 -4 -3 12 2.15 0.97 4 -3 -11 279.88 7.32 -4 3 11 268.40 7.37 -4 -3 11 277.13 8.50 -4 -3 10 1642.83 22.92 -4 3 10 1665.28 21.60 4 3 -10 1653.63 22.25 4 -3 -9 323.63 7.14 -4 3 9 344.83 7.81 -4 3 8 1489.74 18.40 4 -3 -8 1475.55 18.08 -4 3 7 1190.63 15.05 4 -4 -14 15.76 2.03 -4 4 14 14.28 1.94 4 -4 -13 322.40 8.66 -4 4 13 329.25 8.86 -4 -4 13 306.40 9.75 -4 4 12 1.38 0.77 4 -4 -12 2.74 0.91 4 4 -12 2.15 1.02 -4 -4 12 2.56 1.06 -4 -4 11 60.84 3.85 4 -4 -11 64.80 3.32 -4 4 11 57.78 3.28 4 4 -11 57.98 3.58 4 -4 -10 127.48 4.18 -4 4 10 131.69 4.73 4 -4 -9 46.37 2.47 -4 4 9 31.98 2.18 4 -4 -8 266.07 5.92 -4 4 8 285.04 6.38 -4 4 7 99.83 3.32 -4 4 6 221.25 4.68 -4 4 5 399.84 6.35 4 -5 -14 62.94 3.83 -4 5 14 65.32 3.93 -4 5 13 2.65 1.01 4 -5 -13 3.09 0.99 -4 -5 13 2.65 1.14 4 -5 -12 99.60 4.30 -4 5 12 99.01 4.30 -4 -5 12 99.87 5.31 4 5 -12 108.57 5.23 -4 5 11 0.89 0.63 4 -5 -11 2.35 0.77 -4 -5 11 0.63 0.71 4 -5 -10 406.45 8.05 -4 5 10 419.52 8.43 4 -5 -9 1.25 0.56 -4 5 9 1.02 0.58 -4 5 8 174.31 4.60 4 -5 -8 182.53 4.66 -4 5 7 50.61 2.23 -4 5 6 14.64 1.11 -4 5 5 3476.27 32.03 -4 6 15 145.89 6.04 -4 6 14 99.03 4.71 4 -6 -13 58.58 3.37 -4 6 13 65.79 3.62 4 -6 -12 32.01 2.35 -4 -6 12 36.84 3.27 4 -6 -11 9.49 1.16 4 -6 -10 22.69 1.78 -4 6 10 19.41 1.66 -4 6 9 314.24 6.60 4 -6 -9 330.22 6.47 -4 6 8 340.36 6.24 4 -6 -8 360.66 6.29 -4 6 7 45.45 1.95 -4 6 6 1128.80 12.55 -4 6 5 1717.11 16.89 -4 6 4 10.46 0.62 -4 7 15 31.58 2.83 4 -7 -15 29.72 2.57 -4 7 14 0.72 0.65 4 -7 -14 0.15 0.55 -4 7 13 48.01 3.05 4 -7 -13 51.02 3.05 -4 7 12 133.89 4.78 4 -7 -12 119.17 4.12 -4 7 11 45.63 2.62 4 -7 -11 45.68 2.53 -4 7 10 137.07 4.21 -4 7 9 1175.48 15.26 4 -7 -9 1399.06 16.63 -4 7 8 283.35 5.47 -4 7 6 0.58 0.27 -4 7 5 34.37 1.09 -4 7 1 296.79 3.96 -4 7 0 179.17 3.32 -4 7 -1 256.20 4.59 -4 7 -2 112.00 3.21 -4 7 -3 422.12 7.46 -4 7 -4 132.76 4.16 -4 7 -5 1357.98 17.71 -4 7 -6 96.21 4.12 4 -8 -15 1.32 0.69 4 -8 -14 104.94 4.34 4 -8 -13 49.08 2.82 4 -8 -12 33.89 2.27 -4 8 11 28.17 2.05 4 -8 -11 26.45 1.82 -4 8 10 38.39 2.22 4 -8 -10 40.25 2.15 -4 8 9 87.81 3.03 4 -8 -9 95.15 3.00 -4 8 8 0.90 0.39 -4 8 1 0.87 0.18 -4 8 0 108.16 2.35 -4 8 -7 16.92 1.79 4 -9 -13 30.61 2.15 4 -9 -12 36.19 2.16 4 -9 -11 39.43 2.17 -4 9 0 18.34 0.77 -4 9 -1 274.28 4.56 -4 9 -2 228.05 4.56 -4 9 -3 35.77 1.89 -4 9 -4 0.97 0.49 -4 9 -5 43.50 2.43 -4 9 -6 34.08 2.31 -4 9 -7 29.56 2.31 -4 9 -8 89.48 4.38 -4 10 -3 147.71 3.86 -4 10 -4 113.84 3.62 -4 10 -5 13.23 1.36 -4 10 -6 4.82 0.94 -4 10 -7 85.56 3.81 -4 10 -8 21.25 2.03 -4 11 -4 57.16 2.44 -4 11 -5 31.94 2.01 -4 11 -6 5.93 0.98 5 0 -14 553.32 12.80 -5 0 14 569.76 13.67 -5 0 13 0.07 0.60 5 0 -13 -0.32 0.81 5 0 -12 87.81 4.62 -5 0 12 79.05 4.35 -5 0 11 0.28 0.65 5 0 -11 0.10 0.62 -5 0 10 718.65 13.19 5 -1 -14 327.77 9.38 -5 1 14 350.34 10.30 5 1 -14 351.54 10.34 -5 -1 14 337.31 10.42 5 -1 -13 10.41 1.65 5 1 -13 13.92 2.12 -5 1 13 11.31 1.86 -5 -1 13 11.92 2.02 5 -1 -12 410.06 10.04 5 1 -12 421.74 10.19 -5 -1 12 431.56 10.88 -5 1 11 624.91 12.49 -5 -1 11 610.93 12.63 5 -1 -11 591.67 11.69 5 1 -11 594.55 11.98 -5 1 10 0.30 0.50 -5 2 14 20.72 2.51 -5 -2 14 18.53 2.55 -5 2 13 339.09 9.50 -5 -2 13 365.16 10.80 -5 -2 12 147.18 6.21 5 -2 -12 157.23 5.75 -5 2 12 148.89 5.86 5 -2 -11 98.40 4.43 -5 2 11 89.51 4.35 5 -2 -10 568.46 10.57 -5 3 15 15.45 2.09 5 -3 -14 11.05 1.73 -5 3 14 11.66 1.85 5 -3 -13 238.51 7.24 -5 3 13 261.59 7.91 5 3 -13 262.67 8.46 5 -3 -12 6.96 1.29 -5 3 12 6.27 1.29 5 -3 -11 296.16 7.67 -5 3 11 280.35 7.81 5 -3 -10 120.59 4.37 -5 3 10 119.07 4.70 -5 3 9 115.75 4.26 -5 3 8 2926.81 30.96 -5 4 15 63.80 4.11 5 -4 -14 43.09 3.10 -5 4 14 45.81 3.26 5 -4 -13 104.60 4.56 -5 4 13 95.26 4.64 -5 4 12 0.25 0.53 5 -4 -12 0.18 0.58 -5 4 11 81.47 3.92 5 -4 -11 88.11 3.94 -5 4 10 200.18 5.98 5 -4 -10 201.22 5.50 -5 4 9 546.45 9.81 -5 4 8 596.83 9.79 -5 4 7 123.57 3.74 -5 5 15 24.18 2.51 5 -5 -15 28.36 2.60 -5 5 14 56.03 3.59 5 -5 -14 60.11 3.55 -5 5 13 392.85 9.47 5 -5 -13 392.47 9.03 -5 5 12 11.49 1.56 5 -5 -12 13.41 1.61 -5 5 11 208.86 6.15 5 -5 -11 207.68 5.83 -5 5 10 355.15 7.81 -5 5 9 9.02 1.20 -5 5 8 816.75 11.64 -5 5 6 278.91 5.24 -5 6 15 22.16 2.37 5 -6 -15 21.28 2.18 -5 6 14 4.37 1.13 5 -6 -14 3.92 1.02 -5 6 13 271.87 7.35 -5 6 12 184.67 5.82 5 -6 -12 188.46 5.80 5 -6 -11 0.51 0.49 -5 6 10 229.22 5.80 -5 6 9 74.29 3.03 -5 6 8 80.37 2.93 -5 6 7 102.70 3.01 -5 6 6 22.41 1.28 -5 7 15 1.20 0.77 5 -7 -15 1.54 0.81 -5 7 14 2.51 0.92 5 -7 -14 4.91 1.11 -5 7 13 9.86 1.45 5 -7 -13 9.27 1.38 -5 7 12 4.60 0.97 5 -7 -12 6.10 1.01 -5 7 11 108.18 3.88 -5 7 10 84.21 3.24 -5 7 9 493.62 7.94 -5 7 8 79.17 2.68 -5 7 7 704.91 9.03 5 -8 -15 58.82 3.68 -5 8 14 3.63 0.99 5 -8 -14 4.30 0.96 -5 8 13 24.27 2.05 5 -8 -13 28.26 2.03 -5 8 12 216.11 5.78 -5 8 11 213.90 5.43 -5 8 10 11.08 1.14 -5 8 9 6.04 0.81 -5 8 8 30.25 1.49 -5 8 7 47.61 1.66 -5 8 6 18.74 0.85 -5 8 5 802.75 7.74 -5 8 2 2.73 0.29 -5 8 1 458.98 5.80 -5 8 0 368.32 5.54 -5 8 -1 50.96 1.99 -5 8 -2 31.63 1.76 -5 9 1 605.96 6.59 -5 9 0 324.49 4.83 -5 9 -1 2.44 0.51 -5 9 -2 206.20 4.52 -5 9 -3 0.53 0.40 -5 9 -4 6.57 0.97 -5 10 -1 272.89 4.68 -5 10 -2 17.74 1.25 -5 10 -3 2.92 0.62 -5 10 -4 15.43 1.39 -6 0 14 206.86 8.03 -6 1 13 188.62 7.01 -6 2 15 45.47 3.75 -6 2 14 7.54 1.58 6 -2 -14 11.15 1.79 -6 2 13 294.83 9.01 -6 2 12 3.46 1.06 -6 3 15 9.63 1.82 6 -3 -15 8.42 1.57 -6 3 14 210.02 7.50 6 -3 -14 207.71 7.05 -6 3 13 1.92 0.89 -6 3 12 5.62 1.21 -6 3 11 269.38 7.49 -6 4 15 5.32 1.36 6 -4 -15 4.73 1.21 -6 4 14 98.96 4.97 6 -4 -14 99.88 4.66 -6 4 13 217.68 7.15 -6 4 12 0.44 0.66 -6 4 11 28.73 2.33 -6 4 10 191.21 5.91 -6 5 15 27.19 2.66 6 -5 -15 26.88 2.51 -6 5 13 1.75 0.83 -6 5 12 339.24 8.41 -6 5 11 1670.39 21.94 -6 5 10 64.32 3.14 -6 5 9 48.93 2.59 -6 6 15 37.81 2.92 -6 6 14 87.53 4.31 -6 6 13 26.84 2.36 -6 6 12 6.57 1.23 -6 6 11 7.33 1.19 -6 6 9 366.31 7.16 -6 6 8 1346.57 16.13 -6 7 15 11.22 1.66 -6 7 14 0.47 0.58 -6 7 13 39.50 2.65 -6 7 12 16.43 1.66 -6 7 11 4.71 0.91 -6 7 10 54.90 2.65 -6 7 9 38.56 2.08 -6 7 8 23.28 1.51 -6 7 7 303.39 5.49 -6 8 14 6.59 1.17 -6 8 13 -0.24 0.50 -6 8 12 66.13 3.13 -6 8 11 77.57 3.08 -6 8 10 64.79 2.66 -6 8 9 147.99 3.87 -6 8 8 100.58 2.90 -6 8 7 476.12 6.64 -6 8 6 284.09 4.38 -6 8 5 20.47 0.94 -6 10 1 2.58 0.38 -6 10 0 43.35 1.61 -7 3 15 3.02 1.11 -7 4 15 3.95 1.20 -7 4 14 138.92 5.91 -7 5 15 14.77 2.08 -7 5 14 1.93 0.88 -7 5 12 66.57 3.74 -7 6 15 14.67 1.94 -7 6 14 20.44 2.23 -7 6 13 11.46 1.60 -7 6 12 24.69 2.13 -7 6 11 27.11 2.20 -7 7 16 7.00 1.34 -7 7 15 116.20 4.93 -7 7 14 50.10 3.02 -7 7 13 67.01 3.44 -7 7 12 87.85 3.72 -7 7 11 91.84 3.72 -7 7 10 98.31 3.69 -7 8 13 27.33 2.09 -7 8 12 10.52 1.24 -7 8 11 54.69 2.62 -7 8 10 168.58 4.48 -7 8 9 65.02 2.56 -7 9 9 157.55 3.69 -7 9 8 15.82 1.04 -7 9 7 753.65 8.68 0 0 0 0.00 0.00 TITL csi4_0010 in P2(1)/c REM P2(1)/c (#14 in standard setting) CELL 0.41077 9.470478 8.502205 10.296173 90.0000 115.9338 90.0000 ZERR 4.00 0.001343 0.000175 0.000406 0.0000 0.0101 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 54623 _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 1.215 _oxdiff_exptl_absorpt_empirical_full_min 0.821 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 0.38828(9) 0.71686(3) 0.39699(3) 0.0240(3) Uani 1 1 d . . . . . Cs1 Cs 0.77890(8) 0.88062(3) 0.69062(3) 0.0264(3) Uani 1 1 d . . . . . I1 I 0.56529(9) 0.91428(4) 0.30726(3) 0.0263(3) Uani 1 1 d . . . . . I3 I 0.17415(9) 0.49921(3) 0.45143(3) 0.0254(3) Uani 1 1 d . . . . . I4 I 1.05258(9) 0.65026(4) 0.99955(3) 0.0259(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 0.0260(9) 0.02289(17) 0.02394(15) -0.00156(7) 0.0117(3) 0.00147(15) Cs1 0.0288(9) 0.02621(17) 0.02311(15) 0.00161(7) 0.0104(3) 0.00239(15) I1 0.0254(9) 0.03033(18) 0.02451(16) 0.00127(8) 0.0121(3) -0.00208(18) I3 0.0253(9) 0.02137(18) 0.03084(17) 0.00227(8) 0.0136(3) -0.00040(17) I4 0.0253(9) 0.02277(18) 0.02885(16) 0.00183(8) 0.0112(3) 0.00385(16) 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 91.064(16) 3_676 . ? I1 I2 Cs1 62.377(17) . . ? I1 I2 Cs1 67.691(19) . 3_676 ? I1 I2 I3 172.486(19) . . ? I3 I2 Cs1 111.46(3) . 3_676 ? I3 I2 Cs1 125.043(13) . . ? I2 Cs1 I2 88.937(16) 3_676 . ? I2 Cs1 Cs1 45.640(11) 3_676 3_676 ? I2 Cs1 Cs1 43.297(12) . 3_676 ? I2 Cs1 I1 117.62(2) 3_676 4_576 ? I2 Cs1 I4 63.139(14) 3_676 2_756 ? I2 Cs1 I4 104.309(15) 3_676 4_575 ? I2 Cs1 I4 101.620(14) . 4_575 ? I1 Cs1 I2 44.341(13) 3_676 3_676 ? I1 Cs1 I2 62.777(14) 4_576 . ? I1 Cs1 I2 68.354(19) 3_676 . ? I1 Cs1 I2 71.491(11) . 3_676 ? I1 Cs1 I2 43.952(14) . . ? I1 Cs1 Cs1 41.034(11) 3_676 3_676 ? I1 Cs1 Cs1 42.900(14) . 3_676 ? I1 Cs1 Cs1 89.48(2) 4_576 3_676 ? I1 Cs1 I1 106.52(2) . 4_576 ? I1 Cs1 I1 83.934(18) . 3_676 ? I1 Cs1 I1 73.285(15) 3_676 4_576 ? I1 Cs1 I3 133.58(2) . 4_676 ? I1 Cs1 I3 148.43(2) . 2_656 ? I1 Cs1 I3 74.793(11) . 3_666 ? I1 Cs1 I4 106.775(14) 3_676 2_756 ? I1 Cs1 I4 144.847(12) 3_676 4_575 ? I1 Cs1 I4 62.863(15) . 2_756 ? I1 Cs1 I4 147.608(15) . . ? I1 Cs1 I4 133.799(12) 4_576 4_575 ? I1 Cs1 I4 169.048(13) 4_576 2_756 ? I1 Cs1 I4 68.108(18) . 4_575 ? I3 Cs1 I2 67.122(15) 3_666 . ? I3 Cs1 I2 122.68(3) 2_656 . ? I3 Cs1 I2 146.262(12) 3_666 3_676 ? I3 Cs1 I2 80.887(12) 2_656 3_676 ? I3 Cs1 I2 172.763(18) 4_676 . ? I3 Cs1 I2 96.388(16) 4_676 3_676 ? I3 Cs1 Cs1 107.001(16) 3_666 3_676 ? I3 Cs1 Cs1 106.11(2) 2_656 3_676 ? I3 Cs1 Cs1 141.785(13) 4_676 3_676 ? I3 Cs1 I1 65.397(18) 2_656 3_676 ? I3 Cs1 I1 73.323(14) 3_666 4_576 ? I3 Cs1 I1 132.85(2) 3_666 3_676 ? I3 Cs1 I1 118.302(13) 4_676 4_576 ? I3 Cs1 I1 118.878(15) 4_676 3_676 ? I3 Cs1 I1 72.850(13) 2_656 4_576 ? I3 Cs1 I3 105.982(19) 3_666 4_676 ? I3 Cs1 I3 131.704(10) 3_666 2_656 ? I3 Cs1 I3 63.27(2) 2_656 4_676 ? I3 Cs1 I4 100.105(16) 3_666 2_756 ? I3 Cs1 I4 117.444(14) 2_656 2_756 ? I3 Cs1 I4 135.62(2) 2_656 4_575 ? I3 Cs1 I4 73.234(12) 3_666 . ? I3 Cs1 I4 60.840(14) 3_666 4_575 ? I3 Cs1 I4 62.926(13) 2_656 . ? I3 Cs1 I4 71.613(17) 4_676 2_756 ? I3 Cs1 I4 72.351(19) 4_676 4_575 ? I4 Cs1 I2 140.108(11) . 3_676 ? I4 Cs1 I2 106.773(13) 2_756 . ? I4 Cs1 I2 123.824(14) . . ? I4 Cs1 Cs1 108.273(13) 4_575 3_676 ? I4 Cs1 Cs1 84.056(14) 2_756 3_676 ? I4 Cs1 Cs1 157.56(2) . 3_676 ? I4 Cs1 I1 122.403(15) . 3_676 ? I4 Cs1 I1 68.865(17) . 4_576 ? I4 Cs1 I3 53.602(15) . 4_676 ? I4 Cs1 I4 118.25(2) . 2_756 ? I4 Cs1 I4 41.848(13) 2_756 4_575 ? I4 Cs1 I4 91.61(2) . 4_575 ? I2 I1 Cs1 67.97(2) . 3_676 ? I2 I1 Cs1 100.975(16) . 4_575 ? I2 I1 Cs1 73.671(16) . . ? Cs1 I1 Cs1 96.067(18) . 3_676 ? Cs1 I1 Cs1 156.861(18) 3_676 4_575 ? Cs1 I1 Cs1 100.19(2) . 4_575 ? I2 I3 Cs1 105.21(2) . 3_666 ? I2 I3 Cs1 104.488(18) . 4_475 ? I2 I3 Cs1 124.70(2) . 2_646 ? Cs1 I3 Cs1 102.531(16) 3_666 4_475 ? Cs1 I3 Cs1 100.220(8) 3_666 2_646 ? Cs1 I3 Cs1 116.73(2) 2_646 4_475 ? Cs1 I4 Cs1 138.152(13) 2_746 4_576 ? Cs1 I4 Cs1 99.928(12) . 2_746 ? Cs1 I4 Cs1 95.75(2) . 4_576 ? I4 I4 Cs1 67.18(2) 3_767 4_576 ? I4 I4 Cs1 70.97(2) 3_767 2_746 ? I4 I4 Cs1 112.35(3) 3_767 . ? 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 3.7126(5) 3_676 ? I2 Cs1 3.8706(10) . ? I2 I1 2.7993(8) . ? I2 I3 2.9741(8) . ? Cs1 Cs1 5.4128(14) 3_676 ? Cs1 I1 3.5736(6) . ? Cs1 I1 3.7054(11) 3_676 ? Cs1 I1 3.7344(8) 4_576 ? Cs1 I3 3.6707(10) 4_676 ? Cs1 I3 3.6557(4) 2_656 ? Cs1 I3 3.6516(5) 3_666 ? Cs1 I4 3.6688(7) . ? Cs1 I4 3.7907(7) 2_756 ? Cs1 I4 3.8880(9) 4_575 ? I4 I4 2.7438(8) 3_767 ?