#------------------------------------------------------------------------------ #$Date: 2023-12-06 16:50:21 +0100 (Wed, 06 Dec 2023) $ #$Revision: 288091 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/28/2022881.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_2022881 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 115.788(9) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.6370(13) _cell_length_b 8.6017(2) _cell_length_c 10.4967(4) _cell_measurement_pressure 2740000 _cell_measurement_reflns_used 1369 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 21.5180 _cell_measurement_theta_min 1.8500 _cell_volume 783.46(13) _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 2740000 _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 0.380 _diffrn_measured_fraction_theta_max 0.221 _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 0.0444709000 _diffrn_orient_matrix_UB_12 -0.0120895000 _diffrn_orient_matrix_UB_13 0.0087930000 _diffrn_orient_matrix_UB_21 -0.0130273000 _diffrn_orient_matrix_UB_22 -0.0077252000 _diffrn_orient_matrix_UB_23 -0.0422969000 _diffrn_orient_matrix_UB_31 0.0095987000 _diffrn_orient_matrix_UB_32 0.0455603000 _diffrn_orient_matrix_UB_33 -0.0048419000 _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 0.0197 _diffrn_reflns_av_unetI/netI 0.0206 _diffrn_reflns_Laue_measured_fraction_full 0.380 _diffrn_reflns_Laue_measured_fraction_max 0.221 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 1897 _diffrn_reflns_point_group_measured_fraction_full 0.380 _diffrn_reflns_point_group_measured_fraction_max 0.221 _diffrn_reflns_theta_full 14.268 _diffrn_reflns_theta_max 21.503 _diffrn_reflns_theta_min 1.850 _diffrn_source 'undulator, ID15B, ESRF' _exptl_absorpt_coefficient_mu 4.647 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.72500 _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 5.430 _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 0.808 _refine_diff_density_min -0.901 _refine_diff_density_rms 0.257 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.056 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 46 _refine_ls_number_reflns 1027 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.056 _refine_ls_R_factor_all 0.0241 _refine_ls_R_factor_gt 0.0233 _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^)+(0.0403P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0603 _refine_ls_wR_factor_ref 0.0609 _reflns_Friedel_coverage 0.000 _reflns_number_gt 967 _reflns_number_total 1027 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file bm5146sup1.cif _cod_data_source_block CsI4_2p74GPa _cod_depositor_comments ; The following automatic conversions were performed: data name '__diffrn_ambient_environment' was replaced with '_diffrn_ambient_environment'. Automatic conversion script Id: cif_correct_tags 8170 2020-07-09 18:12:32Z antanas 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_original_cell_volume 783.46(12) _cod_database_code 2022881 _cod_database_fobs_code 2022881 _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 21.66 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 21.50 _olex2_refinement_description ; ; _shelx_res_file ; TITL csi4_0115_a.res in P2(1)/c csi4_0115.res created by SHELXL-2018/3 at 16:17:08 on 19-Jul-2021 REM Old TITL csi4_0115 in P2(1)/c REM SHELXT solution in P2(1)/c REM R1 0.053, Rweak 0.003, Alpha 0.013, Orientation as input REM Formula found by SHELXT: I3 Cs2 CELL 0.41077 9.637 8.6017 10.4967 90 115.788 90 ZERR 4 0.0013 0.0002 0.0004 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 8 CONF list 4 MORE -1 fmap 2 53 ACTA REM REM REM WGHT 0.040300 FVAR 0.27417 I2 2 0.387001 0.714566 0.395789 11.00000 0.02928 0.02730 = 0.02658 -0.00166 0.01301 0.00179 CS1 1 0.778475 0.879290 0.691388 11.00000 0.03478 0.03185 = 0.02660 0.00209 0.01254 0.00319 I1 2 0.563619 0.911196 0.310051 11.00000 0.02923 0.03618 = 0.02832 0.00184 0.01393 -0.00201 I3 2 0.173881 0.502307 0.452078 11.00000 0.02981 0.02613 = 0.03540 0.00270 0.01561 -0.00071 I4 2 1.052130 0.648465 0.998663 11.00000 0.02839 0.02818 = 0.03220 0.00204 0.01199 0.00441 HKLF 4 REM csi4_0115_a.res in P2(1)/c REM wR2 = 0.0609, GooF = S = 1.056, Restrained GooF = 1.056 for all data REM R1 = 0.0233 for 967 Fo > 4sig(Fo) and 0.0241 for all 1027 data REM 46 parameters refined using 0 restraints END WGHT 0.0403 0.0000 REM Highest difference peak 0.808, deepest hole -0.901, 1-sigma level 0.257 Q1 1 0.0838 0.3631 0.2799 11.00000 0.05 0.81 Q2 1 0.6388 0.8258 0.8016 11.00000 0.05 0.80 Q3 1 1.0978 0.6415 1.1170 11.00000 0.05 0.80 Q4 1 0.2621 0.6728 0.5114 11.00000 0.05 0.78 Q5 1 0.4930 0.8606 0.4036 11.00000 0.05 0.77 Q6 1 0.4430 0.4739 0.4002 11.00000 0.05 0.71 Q7 1 0.7734 1.0972 0.6433 11.00000 0.05 0.70 Q8 1 0.4748 1.1197 0.2079 11.00000 0.05 0.67 ; _shelx_res_checksum 62232 _shelx_hkl_file ; 0 0 2 765.49 11.50 0 0 -2 774.30 11.43 0 0 -3 0.06 0.14 0 0 -4 572.53 9.85 0 0 -5 -0.14 0.29 0 0 -6 1444.41 22.60 0 0 6 1404.30 22.63 0 0 7 0.82 0.53 0 0 -7 0.04 0.43 0 0 8 728.13 14.30 0 0 -8 732.24 14.26 0 0 -9 0.62 0.58 0 0 9 0.05 0.59 0 0 10 1737.57 29.57 0 0 -10 1752.37 29.46 0 0 -11 0.59 0.69 0 0 11 -0.18 0.62 0 0 12 12.89 1.90 0 0 -12 14.81 2.05 0 0 -13 0.72 0.81 0 -1 -1 6.40 0.37 0 1 1 5.68 0.33 0 1 2 1745.82 24.11 0 1 -2 1710.99 23.86 0 -1 2 1670.38 23.85 0 -1 -2 1669.73 24.03 0 1 3 3453.54 41.95 0 1 -3 3390.94 41.62 0 1 4 723.89 12.42 0 -1 4 728.95 12.24 0 -1 5 5866.29 81.86 0 1 5 5724.08 81.89 0 1 6 546.67 10.81 0 1 -6 551.09 10.58 0 1 7 38.96 2.42 0 1 -7 33.29 2.12 0 -1 7 39.54 2.35 0 1 -8 238.81 6.65 0 -1 8 231.06 6.64 0 1 8 246.18 6.97 0 -1 -8 233.56 6.66 0 1 9 203.28 6.51 0 -1 9 196.60 6.44 0 1 -9 195.25 6.35 0 -1 -10 40.39 2.84 0 1 10 38.11 2.82 0 1 -10 35.98 2.75 0 -1 10 41.52 2.94 0 -1 11 941.49 18.98 0 1 -11 934.77 18.86 0 -1 -11 932.15 18.92 0 1 11 991.30 19.86 0 -1 -12 72.63 4.38 0 -1 12 69.68 4.22 0 1 -12 68.81 4.20 0 -1 13 12.80 2.08 0 -1 -13 11.53 1.98 0 1 -13 10.24 1.85 0 2 1 384.12 5.99 0 -2 -1 380.47 5.98 0 2 2 7.08 0.56 0 -2 2 6.84 0.51 0 -2 -2 7.35 0.57 0 -2 3 149.34 3.36 0 2 -3 160.15 3.54 0 -2 -3 149.95 3.60 0 -2 -4 974.28 15.62 0 -2 4 1016.86 15.57 0 2 4 977.94 15.74 0 2 -4 1023.81 15.71 0 2 -5 4.87 0.71 0 -2 -5 5.20 0.74 0 2 5 4.59 0.71 0 2 -6 146.43 4.38 0 -2 -6 145.55 4.36 0 -2 6 154.69 4.49 0 2 -7 64.24 2.97 0 -2 -7 62.98 2.98 0 2 7 61.93 2.97 0 -2 7 64.32 3.00 0 2 8 1401.39 24.40 0 2 -8 1476.05 24.48 0 -2 -8 1475.63 24.57 0 -2 -9 54.73 3.18 0 -2 9 53.45 3.11 0 2 -9 53.44 3.07 0 -2 10 543.40 12.58 0 2 10 548.25 12.99 0 2 -10 522.12 12.33 0 2 -11 25.75 2.45 0 -2 11 33.11 2.84 0 -2 -11 30.20 2.63 0 2 11 31.92 2.83 0 -2 12 99.39 5.01 0 2 12 86.93 4.61 0 2 -12 96.98 5.04 0 -2 -12 95.26 5.00 0 -2 13 2.11 0.95 0 -3 -2 555.01 8.94 0 3 2 568.69 9.08 0 -3 3 1559.61 22.90 0 -3 -3 1609.32 23.37 0 3 3 1610.68 23.39 0 -3 -4 289.30 6.04 0 -3 4 273.39 5.68 0 3 4 275.56 5.97 0 -3 -5 3332.63 48.98 0 3 5 3693.97 49.69 0 -3 6 363.62 7.65 0 -3 -6 369.35 8.02 0 3 6 357.18 8.03 0 -3 7 3.65 0.78 0 3 -7 5.39 0.98 0 3 7 4.26 0.90 0 -3 -7 5.22 0.91 0 3 8 228.50 6.84 0 -3 8 249.52 6.92 0 -3 -8 236.16 6.72 0 3 -8 256.17 7.03 0 3 -9 107.38 4.57 0 -3 -9 118.40 4.72 0 -3 9 112.51 4.55 0 3 10 14.83 1.77 0 -3 10 16.50 1.82 0 -3 -10 16.61 1.90 0 -3 11 9.65 1.55 0 -3 -11 8.07 1.51 0 3 11 10.87 1.74 0 -3 12 29.05 2.77 0 -3 -12 30.25 2.83 0 3 12 29.94 2.88 0 -3 13 2.06 0.93 0 -4 -1 1666.22 23.52 0 -4 -2 2421.46 34.02 0 4 2 2406.40 34.07 0 4 3 182.28 4.30 0 -4 -3 194.40 4.33 0 -4 -4 1218.74 20.73 0 -4 4 1322.24 20.17 0 4 5 88.60 3.23 0 -4 -5 108.62 3.53 0 -4 -6 3247.46 47.55 0 -4 6 3339.64 47.11 0 4 6 3189.63 47.57 0 -4 7 25.73 1.76 0 -4 -7 26.62 1.94 0 4 7 28.77 2.09 0 4 8 75.69 3.67 0 -4 -8 83.24 3.75 0 -4 8 84.80 3.63 0 4 9 216.96 6.94 0 -4 -9 218.78 6.82 0 4 10 867.72 17.50 0 -4 -10 838.35 17.03 0 -4 10 851.32 16.77 0 -4 11 79.14 4.18 0 4 11 70.67 4.20 0 -4 -12 64.97 4.10 0 4 12 67.39 4.29 0 -5 -1 5804.21 78.84 0 -5 -2 1084.38 16.33 0 5 3 1105.98 17.33 0 -5 -3 1135.12 17.28 0 -5 -4 333.34 6.91 0 -5 5 409.73 7.79 0 -5 -5 388.51 8.18 0 -5 6 80.39 2.98 0 -5 -6 66.35 2.92 0 -5 -7 693.09 12.14 0 -5 7 493.60 9.88 0 -5 -8 49.94 2.92 0 -5 8 51.81 2.76 0 -5 9 11.02 1.48 0 -5 -9 10.44 1.49 0 -5 10 25.89 2.19 0 -5 -10 24.43 2.25 0 -5 -11 127.36 5.72 0 -5 -12 103.20 5.14 0 -6 -1 12.89 0.83 0 -6 -2 3768.78 52.30 0 -6 -3 1094.68 17.00 0 6 3 1101.92 17.12 0 6 4 799.17 13.54 0 -6 -5 29.34 1.78 0 6 5 23.10 1.59 0 6 6 0.39 0.43 0 -6 -6 0.18 0.40 0 -6 6 0.33 0.37 0 -6 -7 609.68 11.45 0 6 7 610.03 11.61 0 6 8 167.92 5.65 0 -6 -8 171.32 5.66 0 -6 -9 50.27 3.04 0 6 9 48.55 3.10 0 6 10 162.12 6.14 0 -6 -10 152.62 5.76 0 -6 -11 15.04 1.97 0 6 11 13.23 1.89 0 -6 -12 4.32 1.19 0 6 12 4.11 1.25 0 -7 -1 277.88 5.08 0 -7 -2 10.01 0.77 0 -7 -3 0.65 0.35 0 7 4 5.73 0.78 0 -7 -4 6.87 0.90 0 -7 -5 9.78 1.07 0 7 5 10.68 1.14 0 7 6 25.03 1.84 0 -7 -6 23.01 1.69 0 -7 -7 318.21 7.68 0 7 7 292.32 7.40 0 7 8 0.18 0.52 0 -7 -8 0.30 0.55 0 7 9 765.85 15.53 0 -7 -9 790.73 15.60 0 7 10 1.57 0.77 0 -7 -10 0.86 0.67 0 7 11 258.97 8.30 0 -7 -11 296.20 9.01 0 -7 -12 1.13 0.81 0 -8 0 1405.01 20.00 0 -8 -1 0.21 0.21 0 -8 -2 103.93 2.76 0 -8 -3 337.04 6.58 0 -8 -4 245.01 5.68 0 -8 -5 -0.08 0.33 0 8 5 0.03 0.39 0 8 6 93.26 3.59 0 -8 -6 93.88 3.53 0 -8 -7 365.94 8.54 0 8 7 396.97 8.96 0 -8 -8 147.94 5.09 0 8 8 138.08 5.06 0 8 9 0.71 0.67 0 -8 -9 1.11 0.69 0 8 10 -0.21 0.58 0 -8 -10 0.20 0.56 0 -8 -11 10.55 1.68 0 8 11 11.88 1.68 0 -9 0 0.04 0.16 0 -9 -1 755.63 11.54 0 -9 -2 331.92 6.17 0 -9 -3 671.53 11.45 0 -9 -4 244.01 5.55 0 -9 -5 272.74 6.23 0 -9 -6 29.19 1.90 0 -9 -7 24.28 1.84 0 -9 -8 33.63 2.30 0 -9 -9 24.35 2.07 0 -9 -10 39.55 2.83 0 -9 -11 11.21 1.68 0 9 11 11.28 1.69 0 -10 0 362.24 5.91 0 -10 -1 514.92 8.26 0 -10 -2 53.16 1.86 0 -10 -3 4.77 0.62 0 -10 -4 114.14 3.34 0 -10 -5 23.29 1.56 0 -10 -6 102.12 3.55 0 -10 -7 20.42 1.67 0 10 8 231.02 6.54 0 -10 -8 236.82 6.61 0 10 9 100.40 4.38 0 -10 -9 107.55 4.39 0 -10 -10 1.71 0.82 0 10 10 3.08 1.00 0 10 11 42.79 3.06 0 -10 -11 39.84 2.88 0 -11 0 0.08 0.14 0 -11 -1 95.03 2.28 0 -11 -2 2.89 0.42 0 -11 -3 271.88 5.51 0 -11 -4 160.99 4.13 0 -11 -5 67.57 2.64 0 -11 -6 59.35 2.63 0 -11 -7 4.05 0.82 0 -11 -8 4.61 0.92 0 -11 -9 16.84 1.76 0 -11 -10 11.77 1.51 0 -12 -4 70.36 2.43 0 -12 -5 6.02 0.79 0 -12 -6 7.79 0.94 0 -12 -7 14.48 1.36 0 -12 -8 13.09 1.55 0 -12 -9 1.93 0.65 0 -12 -10 40.74 2.70 1 0 -13 0.13 0.76 -1 0 13 -0.22 0.82 1 0 -12 25.45 2.52 -1 0 12 21.43 2.39 -1 0 11 0.27 0.56 1 0 -11 0.39 0.75 -1 0 10 154.57 5.41 1 0 -9 0.13 0.47 -1 0 9 -0.13 0.55 1 0 -8 573.92 11.60 -1 0 8 595.32 12.12 1 0 -7 -0.06 0.35 -1 0 7 0.72 0.48 1 0 -6 0.90 0.42 -1 0 6 2.31 0.58 1 0 -5 0.03 0.23 -1 0 5 0.02 0.26 -1 0 4 2449.28 33.12 1 0 -4 2159.65 32.79 1 0 -3 0.43 0.19 1 0 -2 28.52 1.07 1 0 3 0.32 0.21 -1 0 -3 0.52 0.28 -1 0 -4 6531.61 89.02 1 0 4 6359.69 88.99 -1 0 -5 0.23 0.35 -1 0 -6 2272.28 34.48 -1 0 -7 0.15 0.50 -1 0 -8 191.77 6.18 1 0 8 205.71 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7.90 4 3 -11 249.32 7.24 -4 3 11 231.88 7.77 4 -3 -10 1583.20 27.37 4 3 -10 1543.97 26.05 -4 3 10 1509.53 26.74 4 -3 -9 362.89 9.58 4 3 -9 363.22 8.48 -4 -3 9 372.71 8.61 4 3 -8 1241.98 20.22 -4 -3 8 1227.09 20.37 4 3 -7 774.95 13.64 4 4 -15 13.46 2.13 4 4 -14 12.69 1.75 -4 -4 14 12.59 1.75 4 4 -13 259.53 7.81 -4 -4 13 262.49 8.00 -4 4 13 257.13 8.88 4 -4 -13 262.04 9.04 4 4 -12 3.01 0.95 -4 4 12 2.90 1.17 4 -4 -12 3.38 1.18 -4 -4 12 1.89 0.80 4 -4 -11 61.72 3.78 4 4 -11 61.27 3.24 -4 -4 11 55.93 3.15 -4 4 11 61.76 3.77 4 4 -10 166.07 5.30 -4 -4 10 175.59 5.57 4 4 -9 88.69 3.68 -4 -4 9 85.48 3.55 -4 -4 8 373.48 8.11 4 4 -8 353.40 7.80 4 4 -7 15.42 1.22 4 4 -6 200.96 4.80 4 4 -5 326.00 6.33 4 5 -15 19.76 2.20 -4 -5 15 19.82 2.20 4 5 -14 50.45 3.34 -4 -5 14 46.54 3.18 4 5 -13 5.15 1.14 -4 -5 13 6.57 1.23 4 -5 -13 5.54 1.45 -4 5 13 6.94 1.54 -4 5 12 37.50 3.06 4 5 -12 36.74 2.56 -4 -5 12 35.59 2.55 4 -5 -12 38.25 3.20 -4 -5 11 1.66 0.70 4 -5 -11 0.42 0.66 4 5 -11 1.95 0.72 4 5 -10 411.24 9.17 -4 -5 10 428.17 9.51 4 5 -9 0.26 0.40 -4 -5 9 0.13 0.43 4 5 -8 134.20 4.07 -4 -5 8 153.19 4.47 4 5 -7 14.21 1.12 4 5 -6 19.37 1.18 4 5 -5 3351.07 46.64 4 6 -15 143.68 5.84 -4 -6 15 139.27 5.78 4 6 -14 58.34 3.49 4 6 -13 41.40 2.77 -4 -6 13 46.79 2.95 4 -6 -13 44.11 3.60 -4 -6 12 40.68 2.65 4 -6 -12 38.68 3.24 -4 -6 11 3.07 0.85 4 6 -11 2.79 0.75 -4 -6 10 1.14 0.58 4 6 -10 0.92 0.53 -4 -6 9 347.29 7.58 4 6 -9 318.17 7.16 4 6 -8 343.69 7.10 -4 -6 8 357.76 7.43 4 6 -7 39.04 1.72 4 6 -6 926.38 14.28 4 6 -5 1545.94 22.11 4 6 -4 7.29 0.51 4 7 -15 15.40 1.89 -4 -7 15 15.48 1.87 -4 -7 14 0.35 0.59 4 7 -14 0.68 0.61 4 7 -13 48.12 2.90 -4 -7 13 49.40 2.98 4 7 -12 86.65 3.75 -4 -7 12 87.33 3.85 4 7 -11 19.34 1.65 -4 -7 10 110.95 3.87 4 7 -10 103.39 3.65 4 7 -9 953.28 15.96 -4 -7 9 1002.65 16.48 4 7 -6 1.27 0.31 4 7 -5 25.68 0.95 4 7 -1 204.26 3.60 4 7 0 282.41 5.05 4 7 1 194.25 4.28 4 7 2 101.81 3.11 4 7 3 390.52 8.05 4 7 4 82.53 3.25 4 7 5 1263.37 21.03 4 7 6 95.99 3.94 -4 -8 15 3.03 0.92 -4 -8 14 70.77 3.65 -4 -8 13 26.67 2.13 4 8 -12 11.00 1.35 4 8 -11 45.59 2.49 -4 -8 11 50.57 2.58 4 8 -10 48.12 2.37 -4 -8 10 48.58 2.37 4 8 -9 79.21 2.88 -4 -8 9 86.48 2.98 4 8 -8 6.09 0.73 -4 -9 14 34.47 2.38 -4 -9 13 23.29 1.89 -4 -9 12 26.28 1.86 -4 -9 11 18.07 1.46 4 9 0 11.91 0.66 4 9 1 266.47 5.16 4 9 2 123.12 3.32 4 9 3 21.29 1.39 4 9 4 0.08 0.35 4 9 5 24.48 1.71 4 9 6 47.84 2.55 4 9 7 10.18 1.34 4 9 8 91.30 4.20 4 10 2 134.88 3.43 4 10 3 77.94 2.72 4 10 4 88.49 3.19 4 10 5 2.22 0.67 4 10 6 1.48 0.54 4 10 7 42.17 2.56 4 10 8 16.60 1.72 4 11 4 23.72 1.50 4 11 5 9.39 1.04 4 11 6 3.01 0.69 4 11 7 49.86 2.76 -5 0 14 409.55 12.11 5 0 -14 577.95 14.49 -5 0 13 0.06 0.73 5 0 -13 0.77 0.72 -5 0 12 57.53 3.69 5 0 -12 51.26 3.45 -5 0 11 1.31 0.78 5 0 -11 0.93 0.73 5 0 -10 482.16 11.58 -5 1 14 306.28 9.94 5 1 -14 319.76 9.91 5 -1 -14 332.38 10.39 -5 1 13 -0.07 0.78 5 1 -13 0.50 0.66 -5 -1 13 0.92 0.80 5 -1 -13 0.83 0.75 5 -1 -12 387.65 10.64 -5 -1 12 385.86 10.27 -5 1 12 384.54 10.64 5 1 -12 381.40 10.36 5 1 -11 394.82 10.06 -5 1 11 391.46 10.21 -5 -1 11 384.97 10.10 5 1 -10 0.36 0.52 -5 -1 10 0.71 0.62 5 2 -15 0.07 0.70 5 2 -14 9.61 1.64 5 -2 -14 7.92 1.70 5 2 -13 348.41 9.95 5 -2 -13 334.63 10.60 5 -2 -12 104.53 5.14 -5 -2 12 95.03 4.54 5 2 -12 91.27 4.48 -5 -2 10 609.25 12.72 5 2 -9 1517.47 25.32 5 3 -15 12.29 1.87 -5 -3 15 11.15 1.87 -5 -3 14 31.98 2.84 5 3 -14 28.33 2.62 -5 -3 13 199.62 6.94 -5 3 13 195.98 7.47 5 3 -13 205.31 7.07 5 -3 -13 216.33 8.24 -5 -3 12 13.72 1.73 5 3 -12 15.81 1.92 -5 -3 11 253.81 7.43 5 3 -11 243.23 7.24 5 3 -10 107.29 4.29 5 3 -9 119.20 4.11 5 3 -8 3239.78 47.54 5 4 -15 42.19 3.19 -5 -4 15 36.91 3.10 -5 -4 14 34.62 2.87 5 4 -14 33.87 2.75 -5 -4 13 102.55 4.69 5 4 -13 102.51 4.63 5 4 -12 0.77 0.63 -5 -4 12 0.96 0.68 5 4 -11 92.69 4.08 -5 -4 11 98.78 4.27 -5 -4 10 114.75 4.29 5 4 -10 115.81 4.35 5 4 -9 390.21 8.61 5 4 -8 510.55 10.09 5 4 -7 220.05 5.62 -5 -5 15 42.33 3.19 -5 -5 14 46.92 3.21 5 5 -14 41.89 2.95 -5 -5 13 271.06 7.82 5 5 -13 241.61 7.34 -5 -5 12 3.67 0.97 5 5 -12 3.19 0.88 5 5 -11 153.31 5.17 -5 -5 11 166.92 5.51 5 5 -10 220.96 6.35 5 5 -9 5.66 0.90 5 5 -8 610.46 11.13 5 5 -6 197.72 4.71 -5 -6 15 6.89 1.36 5 6 -15 5.95 1.24 5 6 -14 1.39 0.77 5 6 -13 284.60 7.85 -5 -6 13 319.34 8.40 -5 -6 12 176.47 5.81 -5 -6 11 1.63 0.66 5 6 -10 87.19 3.34 5 6 -9 87.41 3.21 5 6 -8 26.71 1.58 5 6 -7 26.66 1.45 5 6 -6 21.04 1.21 5 7 -15 2.66 0.91 -5 -7 15 2.58 0.90 5 7 -14 4.99 1.07 -5 -7 14 6.42 1.17 -5 -7 13 -0.04 0.55 5 7 -13 -0.04 0.43 5 7 -12 7.10 1.10 -5 -7 12 5.66 1.04 5 7 -11 104.06 3.73 5 7 -10 99.72 3.46 5 7 -9 428.38 8.26 5 7 -5 460.59 7.41 5 8 -15 24.13 2.16 -5 -8 15 27.39 2.32 -5 -8 14 3.38 0.90 5 8 -14 2.57 0.80 5 8 -13 10.07 1.29 -5 -8 13 11.77 1.38 5 8 -12 185.95 5.44 5 8 -11 184.49 5.09 5 8 -10 5.59 0.80 5 8 -9 0.22 0.34 5 8 -8 36.84 1.63 5 8 -7 77.85 2.20 5 8 -6 49.46 1.47 5 8 -5 696.82 10.00 5 8 -2 6.50 0.41 5 8 -1 402.46 6.61 5 8 0 232.46 4.32 -5 -9 14 6.12 1.03 5 9 -1 348.83 5.56 5 9 0 214.90 4.16 5 9 1 6.78 0.69 5 9 2 184.10 4.51 5 9 3 1.19 0.45 5 9 4 1.83 0.56 5 10 1 247.50 4.95 5 10 2 24.18 1.38 5 10 3 15.92 1.23 5 10 4 12.44 1.17 6 0 -14 215.09 8.17 -6 -1 14 9.06 1.63 6 1 -13 133.96 5.87 6 2 -15 35.92 3.19 -6 -2 15 33.44 3.05 6 2 -14 3.91 1.15 6 2 -13 190.60 7.03 6 2 -12 0.05 0.53 6 3 -15 12.85 1.89 -6 -3 15 14.62 2.02 -6 -3 14 103.99 5.02 6 3 -14 102.60 5.16 6 3 -13 0.68 0.66 6 3 -12 17.53 1.96 6 3 -11 321.92 8.82 6 4 -15 1.74 0.87 -6 -4 15 3.42 1.09 -6 -4 14 86.64 4.38 6 4 -14 81.32 4.34 6 4 -13 232.43 7.72 6 4 -12 5.59 1.10 6 4 -11 1.72 0.71 6 4 -10 186.71 5.89 -6 -5 15 33.59 2.76 6 5 -15 24.29 2.31 -6 -5 14 55.70 3.32 6 5 -13 0.43 0.57 6 5 -11 1443.64 24.11 6 5 -10 42.89 2.47 6 5 -9 57.28 2.57 6 6 -15 33.64 2.64 -6 -6 15 27.39 2.40 6 6 -14 107.84 4.65 6 6 -13 5.71 1.09 6 6 -12 2.56 0.71 6 6 -9 359.39 7.70 6 7 -16 0.31 0.59 6 7 -15 2.40 1.01 6 7 -14 -0.04 0.47 6 7 -13 12.76 1.42 6 7 -12 6.42 0.97 6 7 -11 15.70 1.43 6 7 -10 26.68 1.74 6 7 -9 23.45 1.54 6 7 -8 1.04 0.41 6 7 -7 266.20 5.51 6 8 -15 5.51 1.09 6 8 -14 4.85 0.94 6 8 -13 0.81 0.57 6 8 -12 38.07 2.21 6 8 -11 30.22 1.85 6 8 -10 71.44 2.73 6 8 -9 126.74 3.54 6 8 -8 54.43 2.00 6 8 -7 346.60 6.28 6 8 -6 312.95 5.47 6 8 -5 79.14 1.99 6 9 -10 40.62 1.85 6 10 -1 0.51 0.19 6 10 0 26.84 1.20 7 3 -15 2.93 1.05 7 4 -15 0.92 0.77 7 4 -14 154.17 6.08 7 4 -13 17.70 2.02 7 5 -15 1.79 0.79 7 5 -13 101.90 4.49 7 6 -16 0.63 0.72 7 6 -15 8.26 1.41 7 6 -14 19.09 1.65 7 6 -13 8.06 1.26 7 6 -12 37.28 2.43 7 6 -11 19.46 1.72 7 7 -16 2.90 0.89 7 7 -15 67.89 3.54 7 7 -14 37.88 2.47 7 7 -13 40.32 2.50 7 7 -12 102.05 3.92 7 7 -11 61.54 2.85 7 7 -10 52.96 2.51 7 7 -9 12.85 1.20 7 8 -14 7.17 1.10 7 8 -13 13.33 1.36 7 8 -12 1.81 0.55 7 8 -11 15.53 1.30 7 8 -10 111.49 3.53 7 8 -9 39.06 1.85 7 8 -8 5.75 0.68 7 9 -10 108.45 3.23 7 9 -8 2.25 0.41 7 9 -7 520.80 8.36 7 9 -6 11.73 0.70 0 0 0 0.00 0.00 TITL csi4_0115 in P2(1)/c REM P2(1)/c (#14 in standard setting) CELL 0.41077 9.637007 8.601736 10.496676 90.0000 115.7877 90.0000 ZERR 4.00 0.001273 0.000153 0.000379 0.0000 0.0093 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 99067 _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 1.527 _oxdiff_exptl_absorpt_empirical_full_min 0.691 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 0.38700(9) 0.71457(3) 0.39579(3) 0.0274(3) Uani 1 1 d . . . . . Cs1 Cs 0.77848(9) 0.87929(3) 0.69139(3) 0.0314(3) Uani 1 1 d . . . . . I1 I 0.56362(10) 0.91120(4) 0.31005(3) 0.0307(3) Uani 1 1 d . . . . . I3 I 0.17388(9) 0.50231(4) 0.45208(3) 0.0299(3) Uani 1 1 d . . . . . I4 I 1.05213(9) 0.64846(4) 0.99866(3) 0.0300(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 0.0293(9) 0.02730(17) 0.02658(15) -0.00166(8) 0.0130(3) 0.00179(16) Cs1 0.0348(9) 0.03185(17) 0.02660(15) 0.00209(8) 0.0125(3) 0.00319(17) I1 0.0292(10) 0.03618(19) 0.02832(16) 0.00184(9) 0.0139(3) -0.00201(19) I3 0.0298(9) 0.02613(18) 0.03540(18) 0.00270(8) 0.0156(3) -0.00071(17) I4 0.0284(10) 0.02818(18) 0.03220(17) 0.00204(8) 0.0120(3) 0.00441(17) 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 90.960(16) 3_676 . ? I1 I2 Cs1 62.121(18) . . ? I1 I2 Cs1 67.491(19) . 3_676 ? I1 I2 I3 173.46(2) . . ? I3 I2 Cs1 110.97(3) . 3_676 ? I3 I2 Cs1 124.421(13) . . ? I2 Cs1 I2 89.040(16) 3_676 . ? I2 Cs1 Cs1 45.804(10) 3_676 3_676 ? I2 Cs1 Cs1 43.236(12) . 3_676 ? I2 Cs1 I1 117.12(2) 3_676 4_576 ? I2 Cs1 I4 103.646(14) 3_676 4_575 ? I2 Cs1 I4 101.356(15) . 4_575 ? I2 Cs1 I4 63.176(15) 3_676 2_756 ? I1 Cs1 I2 43.802(13) 3_676 3_676 ? I1 Cs1 I2 71.655(11) . 3_676 ? I1 Cs1 I2 63.293(15) 4_576 . ? I1 Cs1 I2 68.454(19) 3_676 . ? I1 Cs1 I2 43.199(15) . . ? I1 Cs1 Cs1 40.730(11) 3_676 3_676 ? I1 Cs1 Cs1 42.408(15) . 3_676 ? I1 Cs1 Cs1 89.43(2) 4_576 3_676 ? I1 Cs1 I1 106.35(2) . 4_576 ? I1 Cs1 I1 83.138(19) . 3_676 ? I1 Cs1 I1 73.313(15) 3_676 4_576 ? I1 Cs1 I3 134.23(2) . 4_676 ? I1 Cs1 I3 74.460(11) . 3_666 ? I1 Cs1 I3 148.15(2) . 2_656 ? I1 Cs1 I4 135.080(12) 4_576 4_575 ? I1 Cs1 I4 169.408(14) 4_576 2_756 ? I1 Cs1 I4 143.575(12) 3_676 4_575 ? I1 Cs1 I4 106.190(15) 3_676 2_756 ? I1 Cs1 I4 68.230(19) . 4_575 ? I1 Cs1 I4 147.546(16) . . ? I1 Cs1 I4 63.281(15) . 2_756 ? I3 Cs1 I2 123.27(3) 2_656 . ? I3 Cs1 I2 96.526(15) 4_676 3_676 ? I3 Cs1 I2 146.058(11) 3_666 3_676 ? I3 Cs1 I2 172.442(19) 4_676 . ? I3 Cs1 I2 80.517(12) 2_656 3_676 ? I3 Cs1 I2 67.084(16) 3_666 . ? I3 Cs1 Cs1 106.29(2) 2_656 3_676 ? I3 Cs1 Cs1 106.807(16) 3_666 3_676 ? I3 Cs1 Cs1 142.064(13) 4_676 3_676 ? I3 Cs1 I1 119.095(15) 4_676 3_676 ? I3 Cs1 I1 74.479(14) 3_666 4_576 ? I3 Cs1 I1 65.863(17) 2_656 3_676 ? I3 Cs1 I1 72.693(13) 2_656 4_576 ? I3 Cs1 I1 133.23(2) 3_666 3_676 ? I3 Cs1 I1 117.927(13) 4_676 4_576 ? I3 Cs1 I3 62.98(2) 2_656 4_676 ? I3 Cs1 I3 132.442(10) 2_656 3_666 ? I3 Cs1 I3 105.697(19) 3_666 4_676 ? I3 Cs1 I4 135.35(2) 2_656 4_575 ? I3 Cs1 I4 71.858(17) 4_676 2_756 ? I3 Cs1 I4 99.548(16) 3_666 2_756 ? I3 Cs1 I4 117.086(14) 2_656 2_756 ? I3 Cs1 I4 63.251(12) 2_656 . ? I3 Cs1 I4 60.946(14) 3_666 4_575 ? I3 Cs1 I4 73.443(12) 3_666 . ? I3 Cs1 I4 72.402(19) 4_676 4_575 ? I4 Cs1 I2 140.001(11) . 3_676 ? I4 Cs1 I2 106.451(13) 2_756 . ? I4 Cs1 I2 124.160(15) . . ? I4 Cs1 Cs1 107.627(13) 4_575 3_676 ? I4 Cs1 Cs1 83.910(14) 2_756 3_676 ? I4 Cs1 Cs1 158.04(2) . 3_676 ? I4 Cs1 I1 123.297(16) . 3_676 ? I4 Cs1 I1 69.272(17) . 4_576 ? I4 Cs1 I3 53.104(15) . 4_676 ? I4 Cs1 I4 91.84(2) . 4_575 ? I4 Cs1 I4 117.94(2) . 2_756 ? I4 Cs1 I4 41.131(13) 2_756 4_575 ? I2 I1 Cs1 68.71(2) . 3_676 ? I2 I1 Cs1 101.671(16) . 4_575 ? I2 I1 Cs1 74.679(16) . . ? Cs1 I1 Cs1 100.47(2) . 4_575 ? Cs1 I1 Cs1 96.862(19) . 3_676 ? Cs1 I1 Cs1 157.133(18) 3_676 4_575 ? I2 I3 Cs1 125.25(2) . 2_646 ? I2 I3 Cs1 104.942(17) . 4_475 ? I2 I3 Cs1 104.01(2) . 3_666 ? Cs1 I3 Cs1 117.02(2) 2_646 4_475 ? Cs1 I3 Cs1 99.974(8) 2_646 3_666 ? Cs1 I3 Cs1 102.122(17) 3_666 4_475 ? Cs1 I4 Cs1 138.869(13) 2_746 4_576 ? Cs1 I4 Cs1 95.52(2) . 4_576 ? Cs1 I4 Cs1 99.888(13) . 2_746 ? I4 I4 Cs1 67.17(3) 3_767 4_576 ? I4 I4 Cs1 112.30(3) 3_767 . ? I4 I4 Cs1 71.70(2) 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 3.7836(5) 3_676 ? I2 Cs1 3.9602(10) . ? I2 I1 2.8108(9) . ? I2 I3 2.9928(9) . ? Cs1 Cs1 5.5227(14) 3_676 ? Cs1 I1 3.7515(11) 3_676 ? Cs1 I1 3.6295(6) . ? Cs1 I1 3.7850(8) 4_576 ? Cs1 I3 3.7380(11) 4_676 ? Cs1 I3 3.7221(5) 3_666 ? Cs1 I3 3.7204(4) 2_656 ? Cs1 I4 3.9682(10) 4_575 ? Cs1 I4 3.7282(7) . ? Cs1 I4 3.8521(7) 2_756 ? I4 I4 2.7492(9) 3_767 ?