#------------------------------------------------------------------------------ #$Date: 2023-10-10 04:15:23 +0200 (Tue, 10 Oct 2023) $ #$Revision: 286863 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/28/2022883.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_2022883 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 dual _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 115.854(11) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.5973(15) _cell_length_b 8.5648(2) _cell_length_c 10.4284(4) _cell_measurement_pressure 3330000 _cell_measurement_reflns_used 1200 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 21.1930 _cell_measurement_theta_min 1.8600 _cell_volume 771.40(14) _computing_cell_refinement 'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)' _computing_data_collection 'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)' _computing_data_reduction 'CrysAlisPro 1.171.40.84a (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 2018/2 (Sheldrick, 2018)' _diffrn_ambient_environment Helium _diffrn_ambient_pressure 3330000 _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 0.383 _diffrn_measured_fraction_theta_max 0.215 _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 0.25 -- 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_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0446860000 _diffrn_orient_matrix_UB_12 -0.0122373000 _diffrn_orient_matrix_UB_13 -0.0088151000 _diffrn_orient_matrix_UB_21 0.0132054000 _diffrn_orient_matrix_UB_22 -0.0078319000 _diffrn_orient_matrix_UB_23 0.0425736000 _diffrn_orient_matrix_UB_31 -0.0097099000 _diffrn_orient_matrix_UB_32 0.0456844000 _diffrn_orient_matrix_UB_33 0.0049370000 _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 0.0232 _diffrn_reflns_av_unetI/netI 0.0216 _diffrn_reflns_Laue_measured_fraction_full 0.383 _diffrn_reflns_Laue_measured_fraction_max 0.215 _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 1785 _diffrn_reflns_point_group_measured_fraction_full 0.383 _diffrn_reflns_point_group_measured_fraction_max 0.215 _diffrn_reflns_theta_full 14.268 _diffrn_reflns_theta_max 21.624 _diffrn_reflns_theta_min 1.860 _diffrn_source 'undulator, ID15B, ESRF' _exptl_absorpt_coefficient_mu 4.719 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.62382 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.84a (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 5.515 _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 1.177 _refine_diff_density_min -1.060 _refine_diff_density_rms 0.277 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.101 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 46 _refine_ls_number_reflns 1002 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.101 _refine_ls_R_factor_all 0.0371 _refine_ls_R_factor_gt 0.0360 _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^)+(0.0707P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1007 _refine_ls_wR_factor_ref 0.1012 _reflns_Friedel_coverage 0.000 _reflns_number_gt 926 _reflns_number_total 1002 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file bm5146sup1.cif _cod_data_source_block CsI4_3p33GPa _cod_database_code 2022883 _shelx_shelxl_version_number 2017/1 _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. ; _diffrn_measurement_specimen_suport 'diamond anvil cell' _reflns_odcompleteness_completeness 21.18 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 21.62 _olex2_refinement_description ; ; _shelx_res_file ; TITL csi4_0001_a.res in P2(1)/c csi4_0001.res created by SHELXL-2018/3 at 16:30:48 on 19-Jul-2021 REM Old TITL csi4_0001 in P2(1)/c REM SHELXT solution in P2(1)/c: R1 0.066, Rweak 0.002, Alpha 0.019 REM 0.534 for 25 systematic absences, Orientation as input REM Formula found by SHELXT: Cs I4 CELL 0.41077 9.5973 8.5648 10.4284 90 115.854 90 ZERR 4 0.0015 0.0002 0.0004 0 0.011 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 -4 6 5 OMIT 1 1 2 OMIT -1 1 3 OMIT 1 0 4 OMIT 0 3 1 REM REM REM WGHT 0.070700 FVAR 0.27978 I2 2 0.387823 0.715314 0.396267 11.00000 0.02916 0.02362 = 0.02533 -0.00142 0.01457 0.00201 CS1 1 0.778764 0.879794 0.691143 11.00000 0.03263 0.02767 = 0.02504 0.00203 0.01325 0.00310 I1 2 0.564275 0.912174 0.309054 11.00000 0.02894 0.03236 = 0.02672 0.00160 0.01548 -0.00179 I3 2 0.174293 0.501175 0.451988 11.00000 0.03061 0.02222 = 0.03364 0.00275 0.01754 -0.00031 I4 2 1.052513 0.649133 0.999007 11.00000 0.02795 0.02427 = 0.03085 0.00189 0.01360 0.00439 HKLF 4 REM csi4_0001_a.res in P2(1)/c REM wR2 = 0.1012, GooF = S = 1.101, Restrained GooF = 1.101 for all data REM R1 = 0.0360 for 926 Fo > 4sig(Fo) and 0.0371 for all 1002 data REM 46 parameters refined using 0 restraints END WGHT 0.0707 0.0000 REM Highest difference peak 1.177, deepest hole -1.060, 1-sigma level 0.277 Q1 1 0.8950 0.9013 0.7585 11.00000 0.05 1.18 Q2 1 0.6181 0.8976 0.6054 11.00000 0.05 1.13 Q3 1 0.2825 0.5201 0.5251 11.00000 0.05 1.03 Q4 1 0.4182 0.4741 0.5823 11.00000 0.05 0.93 Q5 1 0.5382 1.1157 0.3008 11.00000 0.05 0.93 Q6 1 0.9557 0.5979 0.9358 11.00000 0.05 0.87 Q7 1 1.1917 0.7227 1.1644 11.00000 0.05 0.87 ; _shelx_res_checksum 77841 _shelx_hkl_file ; 0 0 2 794.79 7.23 0 0 -2 780.65 7.12 0 0 3 0.41 0.41 0 0 4 638.64 9.18 0 0 -6 1435.28 17.11 0 0 6 1368.90 16.23 0 0 7 -0.03 1.10 0 0 -7 0.14 1.23 0 0 8 878.05 16.05 0 0 -8 963.64 18.34 0 0 9 0.13 1.51 0 0 -9 0.56 1.34 0 0 -10 1947.28 27.35 0 0 10 1939.55 25.56 0 0 11 -0.12 1.83 0 0 -11 0.04 1.66 0 0 -12 17.93 3.09 0 0 12 14.10 2.91 0 0 13 -0.25 1.91 0 1 -1 6.30 0.54 0 -1 1 6.91 0.56 0 1 2 1391.29 8.78 0 -1 2 1352.87 9.49 0 1 3 4034.43 19.85 0 -1 -3 4046.66 20.66 0 1 4 855.53 10.61 0 -1 -4 766.93 10.45 0 -1 -5 6519.61 34.57 0 1 5 6453.58 33.10 0 1 -6 526.60 10.12 0 -1 -6 524.57 10.16 0 -1 -7 28.51 2.69 0 1 -7 27.73 2.68 0 1 7 33.11 2.87 0 -1 8 289.61 8.98 0 1 8 280.33 8.49 0 -1 -8 289.48 9.04 0 1 -8 275.94 9.15 0 -1 9 261.18 9.85 0 1 -9 251.48 9.48 0 -1 -9 274.10 10.47 0 1 9 239.64 8.36 0 -1 10 39.96 4.10 0 1 -10 37.11 4.03 0 -1 -10 35.33 3.56 0 1 10 39.92 3.85 0 1 11 976.31 18.73 0 -1 -11 1010.12 20.58 0 -1 11 1025.45 19.97 0 -1 -12 74.21 5.81 0 1 12 65.26 5.22 0 -1 12 78.90 6.07 0 1 13 13.83 2.79 0 -2 1 397.58 4.49 0 2 -1 418.96 4.74 0 2 -2 17.65 1.27 0 -2 -2 15.32 0.92 0 2 3 143.98 3.45 0 -2 3 147.34 3.91 0 2 -3 148.49 4.13 0 -2 -3 135.82 3.28 0 2 4 977.90 10.26 0 2 -4 1013.89 12.15 0 -2 4 1011.53 12.14 0 2 5 11.11 1.38 0 -2 5 13.07 1.73 0 2 -5 10.38 1.59 0 2 -6 144.17 5.66 0 -2 6 151.52 5.86 0 2 6 140.12 5.03 0 -2 7 52.04 3.76 0 2 7 49.98 3.32 0 2 -7 49.69 3.71 0 -2 -7 47.89 3.42 0 2 -8 1480.99 20.36 0 -2 -8 1444.26 19.19 0 2 -9 56.53 4.45 0 -2 -9 57.34 4.43 0 -2 9 59.48 4.57 0 2 9 54.05 4.02 0 -2 10 623.26 16.29 0 -2 -10 662.11 17.13 0 -2 11 28.21 3.88 0 -2 -11 25.11 3.20 0 2 11 22.41 2.98 0 2 -11 30.75 3.93 0 2 -12 136.87 8.44 0 -2 -12 137.20 8.03 0 -2 12 138.10 8.07 0 2 12 133.06 7.54 0 -2 -13 10.39 2.50 0 -3 1 3228.49 14.47 0 -3 2 602.66 7.43 0 3 -2 743.15 8.59 0 -3 3 1794.08 14.75 0 -3 -3 1868.07 13.02 0 -3 4 332.69 7.03 0 -3 -4 315.56 6.13 0 3 -4 319.25 7.28 0 3 -5 5033.79 31.80 0 -3 5 5044.72 31.56 0 3 -6 383.22 9.43 0 -3 6 376.84 9.27 0 -3 -6 402.23 9.19 0 -3 7 9.17 2.04 0 -3 -7 8.50 1.75 0 3 -7 6.88 1.88 0 3 7 8.77 1.75 0 3 -8 218.99 8.31 0 3 8 239.79 7.85 0 -3 8 222.98 8.19 0 3 -9 110.40 6.38 0 3 9 102.70 5.65 0 -3 9 102.25 5.59 0 -3 -9 118.24 6.12 0 3 -10 10.80 2.73 0 -3 -10 10.83 2.52 0 -3 10 9.66 2.51 0 3 -11 7.17 2.33 0 -3 -11 10.78 2.31 0 -3 11 9.42 3.01 0 3 -12 36.70 4.64 0 -3 -12 37.62 4.30 0 -3 12 38.80 4.65 0 -4 1 1767.18 11.31 0 -4 2 2407.24 15.65 0 4 -2 2462.47 15.73 0 -4 3 251.97 6.33 0 4 -3 368.76 9.27 0 -4 -4 1237.37 11.74 0 -4 4 1238.62 13.76 0 4 -5 77.64 4.04 0 -4 5 87.72 4.44 0 -4 -6 3480.09 25.84 0 4 -6 3517.98 28.42 0 -4 6 3497.99 28.72 0 4 -7 22.08 2.73 0 -4 7 27.69 3.06 0 -4 -7 23.34 2.52 0 4 -8 67.62 4.73 0 -4 8 84.95 5.46 0 -4 9 193.31 7.28 0 4 -9 226.47 8.92 0 -4 10 943.55 18.71 0 -4 -10 954.03 18.03 0 -4 -11 109.20 7.21 0 -4 11 98.10 6.83 0 4 -11 86.72 6.36 0 4 -12 72.52 6.17 0 -4 12 78.50 6.33 0 -5 1 6126.93 22.45 0 -5 2 1116.55 11.14 0 5 -3 1383.39 14.52 0 -5 3 1315.53 13.43 0 -5 4 373.08 7.80 0 -5 5 418.38 9.05 0 -5 -6 81.68 3.95 0 -5 6 77.26 4.58 0 -5 -7 844.01 13.92 0 -5 7 930.12 16.83 0 -5 -8 66.04 4.22 0 -5 8 71.28 4.95 0 -5 9 14.47 2.70 0 -5 -9 12.98 2.23 0 -5 -10 29.14 3.31 0 -5 10 28.57 3.58 0 -5 11 148.91 8.33 0 -5 12 162.65 9.45 0 -6 1 25.28 1.51 0 -6 2 4025.80 21.52 0 -6 3 1172.20 12.96 0 6 -3 1142.42 12.82 0 6 -4 916.16 12.73 0 6 -5 25.53 2.53 0 -6 5 25.50 2.49 0 -6 6 1.15 1.45 0 6 -6 1.52 1.48 0 -6 -7 730.41 12.69 0 6 -7 708.11 13.95 0 6 -8 201.26 8.11 0 -6 8 211.50 8.33 0 6 -9 54.47 4.63 0 -6 9 58.10 4.75 0 -6 10 195.44 8.50 0 6 -10 193.00 8.73 0 -6 11 15.72 3.06 0 6 -11 13.86 3.05 0 -6 12 9.72 2.99 0 -7 1 343.32 5.61 0 -7 2 7.20 1.11 0 -7 3 2.57 1.22 0 7 -4 25.26 2.38 0 -7 4 22.52 2.11 0 -7 5 20.32 2.29 0 7 -5 19.85 2.29 0 7 -6 30.66 3.27 0 -7 6 26.01 2.88 0 7 -7 375.28 10.07 0 -7 7 423.81 11.31 0 -7 8 0.59 1.60 0 -7 9 867.25 17.70 0 7 -9 847.48 16.92 0 7 -10 3.80 2.34 0 -7 10 3.11 1.87 0 -7 11 333.27 11.95 0 7 -11 542.93 20.20 0 -8 0 1915.20 12.88 0 -8 1 1.83 0.61 0 -8 2 148.48 4.26 0 -8 3 455.57 8.05 0 -8 4 222.11 6.23 0 -8 5 0.20 1.13 0 -8 6 90.24 4.76 0 8 -6 90.69 4.91 0 -8 7 429.77 11.07 0 8 -7 370.22 10.02 0 8 -8 261.94 11.93 0 -8 9 1.37 1.70 0 8 -9 1.10 1.74 0 -8 10 0.84 1.64 0 8 -10 1.15 1.86 0 -8 11 10.48 2.77 0 8 -11 12.14 2.86 0 -9 1 978.46 9.24 0 -9 2 472.81 8.13 0 -9 3 680.31 9.38 0 -9 4 278.72 6.86 0 -9 5 340.48 8.66 0 -9 6 55.27 3.76 0 -9 7 32.90 3.29 0 -9 8 41.64 3.78 0 -9 9 27.54 3.13 0 -9 10 45.78 4.40 0 -9 11 15.36 3.34 0 9 -11 13.33 2.96 0 -10 0 378.24 4.90 0 -10 1 624.52 7.02 0 -10 2 62.89 2.61 0 -10 3 3.73 1.08 0 -10 4 137.67 4.92 0 -10 5 35.51 2.85 0 -10 6 146.81 5.78 0 -10 7 26.36 3.02 0 -10 8 261.19 7.77 0 -10 9 142.07 6.79 0 10 -9 138.44 6.99 0 10 -10 5.15 2.33 0 -10 10 5.65 2.31 0 -10 11 67.24 5.73 0 -11 0 0.07 0.47 0 -11 -1 106.23 2.00 0 -11 1 107.20 2.86 0 -11 2 0.60 0.69 0 -11 4 191.56 5.70 0 -11 5 84.82 4.16 0 -11 6 88.20 4.42 0 -11 7 5.43 1.35 0 -11 8 7.07 1.85 0 -11 9 29.63 3.45 0 -11 10 17.78 3.12 0 -12 4 102.98 3.87 0 -12 5 3.03 1.14 0 -12 6 10.07 1.59 0 -12 7 20.70 2.43 0 -12 8 14.21 2.35 0 -12 9 2.36 1.55 0 -12 10 54.05 4.27 1 0 -13 0.28 2.43 -1 0 13 0.16 1.82 -1 0 12 22.19 3.87 1 0 -12 16.39 3.03 1 0 -11 0.18 1.70 -1 0 11 0.61 1.82 -1 0 10 153.37 7.04 1 0 -10 190.15 8.56 -1 0 9 0.23 1.54 1 0 -9 1.41 1.55 -1 0 8 624.49 13.08 1 0 -8 598.96 12.53 1 0 -7 0.13 1.08 -1 0 7 0.15 1.13 -1 0 6 0.04 0.94 1 0 -6 0.71 0.96 -1 0 5 1.16 0.78 1 0 -5 0.11 0.73 1 0 -4 2152.72 17.13 -1 0 4 2245.46 16.62 -1 0 3 2.40 0.58 -1 0 2 33.68 1.66 1 0 3 0.23 0.50 -1 0 -3 3.86 0.82 -1 0 -4 4939.83 24.11 1 0 4 3966.08 19.68 1 0 5 0.16 0.71 1 0 6 2195.91 20.51 1 0 7 0.05 1.07 1 0 8 189.44 6.84 -1 0 -8 200.53 7.81 -1 0 -9 -0.28 1.65 1 0 9 0.02 0.95 1 0 10 168.64 7.60 -1 0 -10 179.64 8.54 1 0 11 0.05 1.74 -1 0 -12 233.36 10.02 -1 -1 13 69.14 6.44 1 -1 -13 56.45 5.10 1 1 -13 60.66 5.84 -1 1 13 60.66 5.56 -1 -1 12 88.83 6.45 -1 1 12 85.99 6.24 1 -1 -12 96.44 6.76 1 -1 -11 4.90 2.19 -1 -1 11 3.90 2.00 -1 1 11 5.17 2.39 -1 1 10 19.55 2.87 -1 -1 10 18.52 2.99 1 -1 -10 16.22 2.81 1 -1 -9 1234.03 19.04 -1 1 9 1272.32 18.72 -1 -1 8 2904.51 28.33 1 1 -8 2977.47 30.05 -1 1 8 2917.98 27.40 1 1 -7 1214.32 17.82 -1 1 7 1216.17 16.82 -1 -1 7 1161.44 16.72 1 -1 -7 1149.83 16.07 1 -1 -6 476.30 9.42 -1 1 6 449.81 9.27 1 1 -6 405.22 9.36 -1 -1 6 424.71 9.04 1 -1 -5 574.86 9.30 -1 1 5 588.67 9.57 -1 1 4 23.77 1.67 1 -1 -4 21.79 1.69 1 1 -4 22.97 1.87 -1 1 3 5646.61 21.76 1 -1 -3 5674.00 21.09 -1 1 2 0.51 0.27 1 -1 -2 0.69 0.28 1 1 -2 0.89 0.38 -1 1 -2 5295.11 23.35 1 -1 2 6298.10 18.92 1 -1 3 72.65 2.78 -1 1 -3 73.76 2.98 1 -1 4 458.96 7.87 -1 1 -5 1280.13 16.25 -1 -1 -5 1310.25 15.39 -1 -1 -6 474.69 10.30 1 1 6 444.65 9.54 -1 -1 -7 399.23 10.15 1 1 7 396.64 9.86 -1 1 -7 371.44 9.85 1 1 8 164.08 6.92 -1 -1 -8 168.29 7.17 -1 1 -8 160.72 6.87 -1 1 -9 56.52 4.66 -1 -1 -9 53.58 4.40 1 -1 10 2.57 1.70 -1 -1 -10 2.71 1.73 -1 1 -10 3.93 2.37 1 -1 11 60.54 4.29 -1 1 -11 69.40 5.33 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2.96 -4 11 -4 35.98 2.84 -4 11 -5 18.74 2.33 -4 11 -6 7.93 2.74 -4 11 -7 70.01 4.71 5 0 -14 583.05 17.43 -5 0 14 579.48 17.58 5 0 -13 0.05 2.17 -5 0 13 0.78 2.27 -5 0 12 74.61 6.34 5 0 -12 78.01 6.29 5 0 -11 1.07 2.08 -5 0 11 -0.19 1.79 -5 0 10 659.41 16.50 5 1 -14 404.37 15.20 -5 1 14 412.91 14.79 -5 -1 14 416.30 15.70 5 1 -13 3.29 2.56 -5 1 13 2.78 2.22 5 -1 -13 3.97 2.36 -5 -1 13 3.30 2.23 -5 -1 12 467.40 14.93 5 -1 -12 475.13 14.55 5 1 -12 469.69 14.69 -5 1 12 478.07 14.85 -5 -1 11 566.46 16.23 5 -1 -11 543.59 14.60 -5 1 10 1.38 1.67 -5 2 15 0.59 2.24 -5 2 14 13.46 3.33 5 2 -14 14.74 3.68 -5 -2 14 14.87 3.72 5 -2 -13 363.86 12.60 -5 2 13 347.31 12.28 -5 -2 13 347.37 13.09 -5 -2 12 129.03 8.11 5 -2 -12 139.16 7.83 -5 2 12 140.67 7.89 5 -2 -11 177.94 8.39 5 -2 -10 712.22 15.14 -5 2 9 1646.55 23.17 5 -3 -15 14.34 3.27 -5 3 15 18.53 3.70 5 -3 -14 26.94 3.88 -5 3 14 33.00 4.41 5 3 -13 240.48 10.91 5 -3 -13 244.72 9.97 5 -3 -12 11.23 2.81 -5 3 12 10.95 2.54 5 -3 -11 299.24 10.70 -5 3 11 517.96 18.11 -5 3 10 134.18 6.97 -5 3 9 164.78 7.16 -5 3 8 3444.79 29.85 5 -4 -15 59.39 5.54 -5 4 15 64.01 5.83 5 -4 -14 43.55 4.59 -5 4 14 47.88 4.94 5 -4 -13 113.91 6.83 -5 4 13 131.32 7.58 -5 4 12 1.25 2.00 5 -4 -12 0.80 1.97 -5 4 11 95.75 5.64 5 -4 -11 114.81 6.54 5 -4 -10 164.57 7.07 -5 4 10 204.21 8.78 -5 4 9 502.72 11.45 -5 4 8 702.66 13.43 -5 4 7 213.49 6.78 5 -5 -15 43.16 4.59 5 -5 -14 56.56 4.99 -5 5 14 60.93 5.23 5 -5 -13 344.69 11.37 -5 5 13 366.48 11.98 -5 5 12 7.63 2.25 5 -5 -12 10.37 2.67 -5 5 11 202.45 7.92 5 -5 -11 215.45 8.51 -5 5 10 253.40 8.07 -5 5 9 14.35 3.19 -5 5 8 765.88 12.49 -5 5 6 275.55 6.77 5 -6 -15 11.76 2.72 -5 6 15 14.17 3.09 -5 6 14 2.79 1.90 -5 6 13 314.15 9.74 5 -6 -13 368.71 11.88 -5 6 12 228.52 8.33 5 -6 -12 228.96 8.96 5 -6 -11 1.29 1.66 -5 6 10 158.11 6.60 -5 6 9 98.24 4.59 -5 6 8 46.91 3.10 -5 6 7 54.22 3.10 -5 6 6 25.91 1.76 -5 7 15 3.15 1.86 5 -7 -15 2.93 2.08 -5 7 14 5.92 1.95 5 -7 -14 4.71 2.14 5 -7 -13 1.85 1.71 -5 7 13 1.51 1.47 -5 7 12 6.01 1.90 -5 7 11 113.82 5.12 -5 7 10 111.11 4.95 -5 7 9 548.47 9.97 -5 8 15 37.70 3.38 5 -8 -15 35.92 4.09 5 -8 -14 3.16 1.99 -5 8 14 3.53 1.51 -5 8 13 18.64 2.46 5 -8 -13 20.51 2.93 -5 8 12 231.21 7.33 -5 8 11 232.17 6.77 -5 8 10 9.40 1.62 -5 8 9 0.54 1.01 -5 8 8 43.51 2.47 -5 8 7 71.90 2.67 -5 8 6 40.66 1.62 -5 8 5 746.11 4.76 -5 8 2 5.53 0.64 -5 8 1 480.49 6.19 -5 8 0 337.47 5.91 -5 8 -2 23.98 2.10 -5 9 1 507.44 5.38 -5 9 0 278.99 4.89 -5 9 -1 5.99 1.20 -5 9 -2 214.34 5.85 -5 9 -3 1.06 1.01 -5 9 -4 4.74 1.32 -5 10 -1 270.96 5.37 -5 10 -2 25.22 2.05 -5 10 -3 13.12 1.80 -5 10 -4 13.59 1.79 -6 0 14 235.27 11.92 -6 1 13 202.24 10.50 -6 2 15 51.63 5.80 -6 2 14 6.27 2.72 -6 2 13 280.65 11.73 -6 2 12 0.28 1.87 -6 3 15 15.35 3.52 6 -3 -15 15.93 3.56 -6 3 14 151.55 8.39 6 -3 -14 148.26 8.18 -6 3 13 1.87 2.02 -6 3 12 15.31 3.00 -6 3 11 349.53 11.52 -6 4 15 5.43 2.46 6 -4 -15 5.39 2.64 6 -4 -14 108.01 6.88 -6 4 14 124.48 8.10 -6 4 13 263.35 10.21 -6 4 12 2.34 2.04 -6 4 11 7.76 2.29 -6 4 10 201.70 8.08 6 -5 -15 36.28 4.32 -6 5 15 43.62 4.76 -6 5 13 0.86 1.71 -6 5 11 1864.42 25.32 -6 5 10 60.47 4.51 -6 5 9 77.28 4.67 -6 6 15 32.05 3.35 -6 6 14 143.21 7.58 -6 6 13 13.72 2.66 -6 6 12 3.36 1.80 -6 6 11 8.97 1.99 -6 6 9 442.31 10.32 -6 6 8 1288.06 16.15 -6 7 16 4.21 2.06 -6 7 15 6.40 2.40 -6 7 14 0.28 1.41 -6 7 13 25.98 3.11 -6 7 12 12.05 2.28 -6 7 11 12.49 2.15 -6 7 10 44.84 3.49 -6 7 9 30.77 2.48 -6 7 8 5.80 1.37 -6 7 7 302.86 6.57 -6 8 14 7.16 1.89 -6 8 13 1.25 1.51 -6 8 12 53.28 3.64 -6 8 11 41.32 2.74 -6 8 10 88.60 4.29 -6 8 9 171.03 5.61 -6 8 8 83.17 3.37 -6 8 7 407.34 6.42 -6 8 6 363.32 5.66 -6 8 5 62.34 2.15 -6 10 1 1.17 0.52 -6 10 0 37.27 1.97 -7 3 15 3.64 2.27 -7 4 15 2.25 2.10 -7 4 14 190.43 9.45 -7 4 13 9.53 2.74 -7 5 15 7.41 2.43 -7 5 12 74.76 5.35 -7 6 15 21.30 3.33 -7 6 14 32.87 3.87 -7 6 13 11.08 2.42 -7 6 12 40.45 3.85 -7 6 11 21.56 2.64 -7 7 16 5.70 2.12 -7 7 15 111.04 6.39 -7 7 14 60.43 4.58 -7 7 13 58.07 4.48 -7 7 12 116.63 5.80 -7 7 11 71.78 4.28 -7 7 10 67.65 3.95 -7 7 9 16.66 2.06 -7 8 14 12.62 2.16 -7 8 13 24.47 2.65 -7 8 12 5.37 1.66 -7 8 11 32.71 3.01 -7 8 10 138.41 5.24 -7 8 9 55.45 3.24 -7 9 10 133.99 4.87 -7 9 8 4.74 1.01 -7 9 7 732.18 7.97 -7 9 6 10.94 1.04 0 0 0 0.00 0.00 TITL csi4_0001 in P2(1)/c REM P2(1)/c (#14 in standard setting) CELL 0.41077 9.597312 8.564819 10.428416 90.0000 115.8540 90.0000 ZERR 3.00 0.001515 0.000192 0.000450 0.0000 0.0111 0.0000 LATT 1 SYMM -x, y+1/2,-z+1/2 SFAC C H N O UNIT 33.00 30.00 3.00 3.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 4978 _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 2.035 _oxdiff_exptl_absorpt_empirical_full_min 0.556 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 0.38782(14) 0.71531(5) 0.39627(5) 0.0251(5) Uani 1 1 d . . . . . Cs1 Cs 0.77876(14) 0.87979(6) 0.69114(5) 0.0282(5) Uani 1 1 d . . . . . I1 I 0.56428(16) 0.91217(7) 0.30905(5) 0.0281(5) Uani 1 1 d . . . . . I3 I 0.17429(15) 0.50118(6) 0.45199(6) 0.0276(5) Uani 1 1 d . . . . . I4 I 1.05251(14) 0.64913(6) 0.99901(5) 0.0274(5) 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 0.0292(15) 0.0236(3) 0.0253(3) -0.00142(12) 0.0146(4) 0.0020(2) Cs1 0.0326(15) 0.0277(3) 0.0250(2) 0.00203(12) 0.0132(4) 0.0031(3) I1 0.0289(16) 0.0324(3) 0.0267(3) 0.00160(14) 0.0155(5) -0.0018(3) I3 0.0306(15) 0.0222(3) 0.0336(3) 0.00275(13) 0.0175(5) -0.0003(3) I4 0.0280(16) 0.0243(3) 0.0309(3) 0.00189(14) 0.0136(5) 0.0044(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 91.09(3) 3_676 . ? I1 I2 Cs1 62.19(3) . . ? I1 I2 Cs1 67.69(3) . 3_676 ? I1 I2 I3 173.11(3) . . ? I3 I2 Cs1 110.96(4) . 3_676 ? I3 I2 Cs1 124.68(2) . . ? I2 Cs1 I2 88.91(2) 3_676 . ? I2 Cs1 Cs1 45.704(17) 3_676 3_676 ? I2 Cs1 Cs1 43.207(18) . 3_676 ? I2 Cs1 I1 117.12(4) 3_676 4_576 ? I2 Cs1 I4 103.98(2) 3_676 4_575 ? I2 Cs1 I4 101.54(2) . 4_575 ? I2 Cs1 I4 63.27(2) 3_676 2_756 ? I1 Cs1 I2 43.94(2) 3_676 3_676 ? I1 Cs1 I2 71.588(18) . 3_676 ? I1 Cs1 I2 63.05(2) 4_576 . ? I1 Cs1 I2 68.34(3) 3_676 . ? I1 Cs1 I2 43.45(2) . . ? I1 Cs1 Cs1 40.776(18) 3_676 3_676 ? I1 Cs1 Cs1 42.61(2) . 3_676 ? I1 Cs1 Cs1 89.30(4) 4_576 3_676 ? I1 Cs1 I1 106.34(4) . 4_576 ? I1 Cs1 I1 83.38(3) . 3_676 ? I1 Cs1 I1 73.18(2) 3_676 4_576 ? I1 Cs1 I3 134.00(4) . 4_676 ? I1 Cs1 I3 148.18(4) . 2_656 ? I1 Cs1 I3 74.539(18) . 3_666 ? I1 Cs1 I4 134.68(2) 4_576 4_575 ? I1 Cs1 I4 169.26(2) 4_576 2_756 ? I1 Cs1 I4 144.090(19) 3_676 4_575 ? I1 Cs1 I4 106.46(2) 3_676 2_756 ? I1 Cs1 I4 68.28(3) . 4_575 ? I1 Cs1 I4 147.55(3) . . ? I1 Cs1 I4 63.18(2) . 2_756 ? I3 Cs1 I2 67.09(3) 3_666 . ? I3 Cs1 I2 96.60(2) 4_676 3_676 ? I3 Cs1 I2 80.620(19) 2_656 3_676 ? I3 Cs1 I2 172.52(3) 4_676 . ? I3 Cs1 I2 146.090(19) 3_666 3_676 ? I3 Cs1 I2 122.95(4) 2_656 . ? I3 Cs1 Cs1 106.83(3) 3_666 3_676 ? I3 Cs1 Cs1 106.12(4) 2_656 3_676 ? I3 Cs1 Cs1 142.04(2) 4_676 3_676 ? I3 Cs1 I1 119.13(2) 4_676 3_676 ? I3 Cs1 I1 72.69(2) 2_656 4_576 ? I3 Cs1 I1 133.01(4) 3_666 3_676 ? I3 Cs1 I1 74.11(2) 3_666 4_576 ? I3 Cs1 I1 65.65(3) 2_656 3_676 ? I3 Cs1 I1 118.13(2) 4_676 4_576 ? I3 Cs1 I3 105.78(3) 3_666 4_676 ? I3 Cs1 I3 132.206(17) 3_666 2_656 ? I3 Cs1 I3 63.22(4) 2_656 4_676 ? I3 Cs1 I4 60.93(2) 3_666 4_575 ? I3 Cs1 I4 71.74(3) 4_676 2_756 ? I3 Cs1 I4 117.27(2) 2_656 2_756 ? I3 Cs1 I4 99.73(3) 3_666 2_756 ? I3 Cs1 I4 73.399(19) 3_666 . ? I3 Cs1 I4 135.47(4) 2_656 4_575 ? I3 Cs1 I4 63.20(2) 2_656 . ? I3 Cs1 I4 72.27(3) 4_676 4_575 ? I4 Cs1 I2 140.068(18) . 3_676 ? I4 Cs1 I2 106.591(19) 2_756 . ? I4 Cs1 I2 124.08(2) . . ? I4 Cs1 Cs1 107.98(2) 4_575 3_676 ? I4 Cs1 Cs1 84.06(2) 2_756 3_676 ? I4 Cs1 Cs1 157.85(4) . 3_676 ? I4 Cs1 I1 123.02(3) . 3_676 ? I4 Cs1 I1 69.25(3) . 4_576 ? I4 Cs1 I3 53.23(2) . 4_676 ? I4 Cs1 I4 91.66(4) . 4_575 ? I4 Cs1 I4 117.97(3) . 2_756 ? I4 Cs1 I4 41.38(2) 2_756 4_575 ? I2 I1 Cs1 68.37(4) . 3_676 ? I2 I1 Cs1 101.52(3) . 4_575 ? I2 I1 Cs1 74.37(3) . . ? Cs1 I1 Cs1 100.33(3) . 4_575 ? Cs1 I1 Cs1 96.62(3) . 3_676 ? Cs1 I1 Cs1 157.07(3) 3_676 4_575 ? I2 I3 Cs1 104.39(4) . 3_666 ? I2 I3 Cs1 104.90(3) . 4_475 ? I2 I3 Cs1 125.11(4) . 2_646 ? Cs1 I3 Cs1 102.23(3) 3_666 4_475 ? Cs1 I3 Cs1 100.104(13) 3_666 2_646 ? Cs1 I3 Cs1 116.78(4) 2_646 4_475 ? Cs1 I4 Cs1 138.62(2) 2_746 4_576 ? Cs1 I4 Cs1 95.50(4) . 4_576 ? Cs1 I4 Cs1 99.93(2) . 2_746 ? I4 I4 Cs1 67.07(4) 3_767 4_576 ? I4 I4 Cs1 112.20(5) 3_767 . ? I4 I4 Cs1 71.55(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 3.7605(9) 3_676 ? I2 Cs1 3.9313(16) . ? I2 I1 2.8073(14) . ? I2 I3 2.9899(14) . ? Cs1 Cs1 5.492(2) 3_676 ? Cs1 I1 3.7427(18) 3_676 ? Cs1 I1 3.6107(9) . ? Cs1 I1 3.7697(14) 4_576 ? Cs1 I3 3.7206(16) 4_676 ? Cs1 I3 3.6975(7) 2_656 ? Cs1 I3 3.6965(8) 3_666 ? Cs1 I4 3.9459(16) 4_575 ? Cs1 I4 3.7089(11) . ? Cs1 I4 3.8309(12) 2_756 ? I4 I4 2.7497(14) 3_767 ? _cod_database_fobs_code 2022883