#------------------------------------------------------------------------------ #$Date: 2023-12-06 16:50:21 +0100 (Wed, 06 Dec 2023) $ #$Revision: 288091 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/28/2022877.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_2022877 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 115.517(14) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.934(2) _cell_length_b 8.7538(2) _cell_length_c 10.8339(6) _cell_measurement_pressure 1150000 _cell_measurement_reflns_used 1195 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 20.9720 _cell_measurement_theta_min 2.7530 _cell_volume 850.2(2) _computing_cell_refinement 'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)' _computing_data_collection 'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)' _computing_data_reduction 'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)' _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)' _diffrn_ambient_pressure 1150000 _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 0.382 _diffrn_measured_fraction_theta_max 0.261 _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 0.0434090000 _diffrn_orient_matrix_UB_12 -0.0108092000 _diffrn_orient_matrix_UB_13 0.0088064000 _diffrn_orient_matrix_UB_21 -0.0120356000 _diffrn_orient_matrix_UB_22 -0.0082295000 _diffrn_orient_matrix_UB_23 -0.0407384000 _diffrn_orient_matrix_UB_31 0.0082872000 _diffrn_orient_matrix_UB_32 0.0449198000 _diffrn_orient_matrix_UB_33 -0.0053187000 _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 0.0200 _diffrn_reflns_av_unetI/netI 0.0251 _diffrn_reflns_Laue_measured_fraction_full 0.382 _diffrn_reflns_Laue_measured_fraction_max 0.261 _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 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 1961 _diffrn_reflns_point_group_measured_fraction_full 0.382 _diffrn_reflns_point_group_measured_fraction_max 0.261 _diffrn_reflns_theta_full 14.268 _diffrn_reflns_theta_max 19.975 _diffrn_reflns_theta_min 2.190 _diffrn_source 'undulator, ID15B, ESRF' _exptl_absorpt_coefficient_mu 4.282 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.49858 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019) 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 5.004 _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 0.634 _refine_diff_density_min -0.599 _refine_diff_density_rms 0.173 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.008 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 46 _refine_ls_number_reflns 1069 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.008 _refine_ls_R_factor_all 0.0331 _refine_ls_R_factor_gt 0.0314 _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^)+(0.0634P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0856 _refine_ls_wR_factor_ref 0.0872 _reflns_Friedel_coverage 0.000 _reflns_number_gt 966 _reflns_number_total 1069 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file bm5146sup1.cif _cod_data_source_block CsI4_1p15GPa _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 2022877 _cod_database_fobs_code 2022877 _shelx_shelxl_version_number 2017/1 _chemical_oxdiff_formula 'C11 H10 N O' _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 36.25 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 14.88 _olex2_refinement_description ; ; _shelx_res_file ; TITL csi4_0100 in P2(1)/c csi4_0100.res created by SHELXL-2018/3 at 15:06:20 on 19-Jul-2021 REM P2(1)/c (#14 in standard setting) CELL 0.41077 9.934352 8.753815 10.833855 90 115.5174 90 ZERR 4 0.001978 0.000249 0.000592 0 0.0142 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 10 CONF list 4 MORE -1 fmap 2 53 acta SHEL 0.6 1000 OMIT -3 4 11 REM REM REM WGHT 0.063400 FVAR 1.37476 I2 2 0.384212 0.710971 0.393988 11.00000 0.05960 0.04707 = 0.03658 -0.00183 0.02133 0.00342 CS1 1 0.778169 0.877314 0.693292 11.00000 0.06466 0.05473 = 0.03897 0.00359 0.02100 0.00508 I1 2 0.561252 0.905541 0.315465 11.00000 0.05931 0.05858 = 0.04205 0.00306 0.02396 -0.00188 I3 2 0.173554 0.507567 0.452098 11.00000 0.06114 0.04637 = 0.05006 0.00352 0.02575 -0.00040 I4 2 0.051498 0.854349 0.497024 11.00000 0.05778 0.04986 = 0.04434 -0.00214 0.01965 -0.00649 HKLF 4 REM csi4_0100 in P2(1)/c REM wR2 = 0.0872, GooF = S = 1.008, Restrained GooF = 1.008 for all data REM R1 = 0.0314 for 966 Fo > 4sig(Fo) and 0.0331 for all 1069 data REM 46 parameters refined using 0 restraints END WGHT 0.0634 0.0000 REM Highest difference peak 0.634, deepest hole -0.599, 1-sigma level 0.173 Q1 1 0.4831 0.7749 0.3820 11.00000 0.05 0.63 Q2 1 0.4581 0.8578 0.3347 11.00000 0.05 0.62 Q3 1 0.9017 0.9386 0.6740 11.00000 0.05 0.61 Q4 1 -0.0388 0.7990 0.5132 11.00000 0.05 0.61 Q5 1 0.7556 0.9618 0.7008 11.00000 0.05 0.56 Q6 1 0.6571 0.9282 0.7034 11.00000 0.05 0.56 Q7 1 0.1130 0.5669 0.4729 11.00000 0.05 0.55 Q8 1 0.4846 0.6449 0.3759 11.00000 0.05 0.55 Q9 1 0.1205 0.7973 0.4800 11.00000 0.05 0.54 Q10 1 0.6930 0.8241 0.2970 11.00000 0.05 0.54 ; _shelx_res_checksum 63452 _shelx_hkl_file ; 0 0 -2 22997.8 579.691 1 0 0 -3 0.86297 3.73376 1 0 0 -4 10089.6 277.132 1 0 0 6 45190.9 1133.59 1 0 0 -6 43196.4 1126.51 1 0 0 -7 8.74550 10.0002 1 0 0 8 11850.4 346.016 1 0 0 -8 11262.1 335.922 1 0 0 9 2.78866 14.1703 1 0 0 10 31416.3 826.700 1 0 0 -10 29187.7 811.367 1 0 0 11 23.4677 19.0299 1 0 0 -12 89.7810 27.7145 1 0 0 12 79.4036 29.1356 1 0 0 -13 12.6021 19.4081 1 0 1 -2 54294.5 1335.24 1 0 -1 -2 53994.1 1338.69 1 0 -1 2 51387.2 1336.62 1 0 1 2 56290.9 1340.11 1 0 1 3 91333.8 2298.56 1 0 1 -3 93736.0 2294.17 1 0 1 -4 19973.5 500.462 1 0 1 4 18386.8 503.058 1 0 -1 4 19351.0 503.042 1 0 1 -5 137695. 3504.67 1 0 1 5 142265. 3511.17 1 0 -1 5 144833. 3512.33 1 0 1 -6 16455.5 445.303 1 0 -1 6 16749.9 448.874 1 0 1 6 16233.6 452.178 1 0 -1 -7 2232.80 94.2391 1 0 1 7 2025.86 92.3657 1 0 -1 7 1981.17 89.1537 1 0 1 -7 2042.17 90.3746 1 0 1 8 1622.73 85.7646 1 0 -1 8 1499.62 80.6126 1 0 1 -8 1576.85 79.0840 1 0 -1 -8 1417.07 76.8541 1 0 -1 9 2433.06 112.303 1 0 1 -9 2411.79 105.740 1 0 -1 -9 2313.74 106.566 1 0 1 9 2396.05 114.250 1 0 -1 10 800.881 62.2529 1 0 1 10 706.116 61.9684 1 0 -1 -10 716.585 56.7715 1 0 1 -11 15755.2 458.662 1 0 -1 -11 15151.2 458.358 1 0 -1 11 16028.5 469.580 1 0 -1 -12 1504.22 92.7930 1 0 -1 12 1510.77 98.0685 1 0 1 -12 1337.19 87.0066 1 0 -1 -13 16.5784 22.5568 1 0 -1 13 37.4488 21.9371 1 0 1 -13 44.6037 24.4578 1 0 -2 -1 8968.21 230.413 1 0 2 1 8975.14 229.830 1 0 2 2 338.017 19.7437 1 0 -2 -2 301.459 18.4020 1 0 -2 2 324.597 16.4252 1 0 -2 3 2477.47 78.8291 1 0 2 -3 2426.32 78.4167 1 0 -2 -3 2493.21 81.9140 1 0 2 3 2477.25 82.2612 1 0 -2 4 26260.7 656.296 1 0 2 4 25415.7 663.495 1 0 -2 -4 25117.2 665.574 1 0 2 -4 25555.8 654.458 1 0 2 -5 330.800 25.8535 1 0 2 5 390.914 31.2543 1 0 -2 5 300.189 25.0807 1 0 2 -6 2941.90 109.539 1 0 -2 -6 3036.47 114.922 1 0 2 6 3180.35 118.795 1 0 -2 7 4068.58 138.902 1 0 -2 -7 3708.85 137.889 1 0 2 -7 3813.79 135.976 1 0 2 7 3822.43 143.132 1 0 2 -8 28787.5 731.780 1 0 2 8 28490.8 746.854 1 0 -2 -8 27406.4 740.783 1 0 2 9 1886.55 98.6559 1 0 -2 -9 1745.43 91.1984 1 0 -2 9 2047.78 98.9492 1 0 2 -9 1929.37 91.4082 1 0 -2 10 10401.4 311.075 1 0 2 10 9251.31 304.148 1 0 -2 -10 9229.47 303.353 1 0 2 -10 10045.2 301.909 1 0 2 11 1599.82 101.519 1 0 -2 -11 1620.00 94.0434 1 0 2 -11 1897.36 98.4278 1 0 -2 11 1789.41 101.185 1 0 -2 -12 502.393 54.2325 1 0 2 12 557.087 63.3539 1 0 2 -12 715.001 61.9576 1 0 -2 12 701.109 63.4012 1 0 2 -13 135.327 34.2198 1 0 2 13 154.606 40.0651 1 0 -2 13 156.104 33.3778 1 0 -3 -1 108663. 2674.04 1 0 3 1 108339. 2673.70 1 0 -3 -2 6492.54 177.995 1 0 3 2 6555.49 178.076 1 0 3 3 31414.5 798.635 1 0 -3 3 31525.0 789.573 1 0 -3 -3 31289.4 797.465 1 0 3 4 3411.55 116.773 1 0 -3 -4 3318.81 113.767 1 0 -3 4 3630.33 109.096 1 0 -3 -5 123099. 3060.33 1 0 3 5 122834. 3061.98 1 0 -3 -6 6965.47 213.231 1 0 3 6 7270.22 220.420 1 0 -3 6 7156.16 209.231 1 0 3 -6 6744.60 207.900 1 0 3 7 16.1511 15.1862 1 0 -3 -7 17.9060 13.3313 1 0 3 -7 11.9240 12.3980 1 0 -3 7 12.9610 10.8497 1 0 3 8 10704.9 324.161 1 0 -3 -8 10071.9 313.879 1 0 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974.509 74.0658 1 0 -4 12 1238.75 77.6068 1 0 4 12 1099.67 84.7178 1 0 -4 -13 584.534 60.0049 1 0 -5 -1 109761. 2708.51 1 0 5 2 17992.8 457.431 1 0 -5 -2 17593.5 457.328 1 0 -5 -3 22431.2 576.617 1 0 -5 -4 3248.32 107.787 1 0 -5 -5 6413.23 197.992 1 0 -5 6 1471.01 60.7384 1 0 -5 -6 1588.05 71.0192 1 0 -5 7 6961.96 214.547 1 0 -5 -7 7308.97 223.488 1 0 5 8 330.869 37.0400 1 0 -5 8 344.872 30.3766 1 0 -5 -8 336.237 35.8606 1 0 -5 9 65.4685 14.7918 1 0 5 9 55.3400 23.9142 1 0 -5 -10 215.255 32.7705 1 0 5 10 268.046 37.7129 1 0 -5 10 324.740 33.3061 1 0 -5 -11 1447.74 90.2084 1 0 -5 11 1736.62 84.1543 1 0 5 11 1700.81 98.4210 1 0 5 12 536.219 56.5452 1 0 -5 -12 485.397 54.0124 1 0 -6 0 5050.98 134.022 1 0 -6 -1 220.698 15.2662 1 0 -6 -2 50932.4 1271.12 1 0 -6 -3 22375.6 571.447 1 0 6 3 22096.5 570.436 1 0 -6 -4 10678.9 285.938 1 0 6 4 10026.5 283.143 1 0 -6 5 355.949 23.1250 1 0 6 5 340.513 29.4520 1 0 -6 6 131.249 14.7051 1 0 6 6 137.898 21.6974 1 0 6 7 5018.73 176.218 1 0 -6 7 5419.96 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5661.76 185.196 1 0 8 8 2128.36 92.3629 1 0 -8 -8 1959.57 88.9927 1 0 8 9 21.5299 14.9000 1 0 -8 -9 28.0428 16.2714 1 0 8 10 8.23790 16.0619 1 0 -8 -10 3.80134 14.1070 1 0 -8 -11 266.196 36.5102 1 0 8 11 245.607 38.4965 1 0 -8 -12 86.9405 24.4792 1 0 -9 -1 5488.32 149.461 1 0 -9 -2 3517.08 104.595 1 0 -9 -3 5476.87 157.427 1 0 -9 -4 3734.33 121.851 1 0 -9 -5 3870.19 125.589 1 0 9 6 16.9706 10.6867 1 0 -9 -6 32.3435 12.1750 1 0 -9 -7 232.318 26.6725 1 0 9 7 246.397 27.2327 1 0 -9 -8 572.957 44.0771 1 0 9 8 613.897 44.1414 1 0 9 9 165.009 26.2787 1 0 -9 -9 157.810 25.5305 1 0 -9 -10 297.946 34.8815 1 0 9 10 300.702 35.4338 1 0 -9 -11 127.354 26.0333 1 0 -10 0 3533.12 95.8038 1 0 -10 1 3250.71 88.1963 1 0 -10 -1 3487.83 94.4743 1 0 -10 -2 439.211 23.3781 1 0 -10 -3 218.472 18.5923 1 0 -10 -4 1478.10 57.6642 1 0 10 8 1304.22 65.0884 1 0 10 9 302.520 32.6707 1 0 -10 -9 275.481 30.7285 1 0 10 10 11.1342 13.6297 1 0 -10 -10 16.2893 13.1787 1 0 10 11 176.215 28.1259 1 0 -10 -11 125.594 26.3639 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8 -5 5646.25 146.408 1 -5 -9 14 10.9152 10.1039 1 5 9 -1 1597.51 48.5423 1 5 9 0 1358.55 46.5831 1 5 9 1 115.707 12.3164 1 5 9 2 1481.41 56.7403 1 5 9 3 24.5529 9.67608 1 5 10 0 1776.48 53.7008 1 5 10 1 1760.67 58.1086 1 5 10 2 333.644 22.1567 1 5 10 3 427.133 27.5378 1 5 10 4 52.7285 11.7163 1 5 11 2 374.610 21.3971 1 5 11 3 3.23609 4.99330 1 5 11 4 421.909 27.9983 1 -6 0 14 2558.93 128.587 1 6 0 -14 2371.17 131.749 1 6 0 -13 12.5038 17.6961 1 -6 -1 15 10.8504 20.5490 1 6 -1 -15 10.9074 21.3237 1 -6 -1 14 768.871 64.6232 1 6 1 -14 792.109 67.6868 1 6 -1 -14 900.145 76.1982 1 6 1 -13 921.330 71.7283 1 6 1 -12 242.001 37.2915 1 -6 -2 15 240.558 38.8810 1 6 2 -15 238.656 37.6813 1 6 2 -13 1714.59 95.8742 1 6 2 -12 9.66122 14.2024 1 6 2 -11 2325.02 112.047 1 6 3 -16 82.2310 25.0090 1 -6 -3 15 367.230 43.3082 1 6 3 -15 314.033 40.3734 1 -6 -3 14 153.723 29.4238 1 6 3 -14 143.729 26.9413 1 6 3 -12 1100.96 70.7072 1 6 3 -11 5209.73 186.044 1 6 4 -16 1407.90 85.6579 1 6 4 -15 60.7992 22.0296 1 -6 -4 15 58.0328 20.2676 1 6 4 -14 861.477 61.8892 1 -6 -4 14 934.590 65.1132 1 6 4 -13 2301.67 103.903 1 6 4 -12 288.150 32.8698 1 6 4 -11 204.759 28.3965 1 6 4 -10 2733.29 111.497 1 -6 -5 16 10.9075 15.4927 1 6 5 -16 4.04513 14.2089 1 -6 -5 15 701.328 54.5394 1 6 5 -14 651.127 51.4825 1 -6 -5 14 619.081 49.7475 1 6 5 -13 100.229 20.8586 1 6 5 -12 2142.55 94.2563 1 6 5 -11 16092.9 442.408 1 6 5 -10 175.807 22.7496 1 6 5 -9 1122.18 56.0323 1 -6 -6 16 6.26696 14.2417 1 6 6 -16 3.47344 12.0576 1 -6 -6 15 265.565 33.4899 1 6 6 -15 238.441 29.5375 1 6 6 -14 760.746 50.6042 1 6 6 -13 14.2591 10.8172 1 6 6 -12 8.49485 9.84536 1 6 6 -10 2218.50 85.3369 1 6 6 -9 3979.15 127.342 1 6 6 -8 6413.56 187.231 1 6 7 -16 40.6962 15.3307 1 6 7 -15 7.64536 11.2860 1 6 7 -14 3.52923 9.51089 1 6 7 -13 4.10202 10.2965 1 6 7 -12 6.27800 9.51215 1 6 7 -11 844.339 47.6974 1 6 7 -10 83.6159 13.4247 1 6 7 -9 221.951 19.1788 1 6 8 -15 16.5145 10.6553 1 6 8 -14 71.5706 14.3352 1 6 8 -13 70.5060 13.6707 1 6 8 -12 215.338 21.3540 1 6 8 -11 22.9108 9.25191 1 6 8 -10 718.910 35.4654 1 6 8 -9 1466.85 56.7227 1 6 8 -8 320.399 19.8150 1 6 8 -7 2048.83 64.9113 1 6 8 -6 4467.13 122.898 1 6 9 -12 384.639 25.0369 1 6 9 -11 131.389 14.2397 1 6 9 -10 340.298 20.7599 1 6 9 -9 2843.64 85.7070 1 6 9 -8 1523.00 50.0868 1 6 9 -7 82.0589 7.79974 1 6 9 -6 1284.27 37.8923 1 6 10 -2 1.86226 2.10542 1 7 2 -15 993.622 79.3520 1 7 3 -16 67.3912 25.2220 1 7 3 -14 1784.92 101.700 1 7 4 -16 158.382 31.6581 1 7 4 -15 31.8608 17.5864 1 7 4 -14 2569.20 115.637 1 7 4 -13 628.121 51.7696 1 7 5 -16 165.500 27.6561 1 7 5 -15 53.8109 18.6892 1 7 5 -13 1585.40 82.2410 1 7 5 -12 1097.03 64.9082 1 7 6 -16 1.14652 12.0808 1 7 6 -15 50.1817 15.4456 1 7 6 -14 361.291 37.2986 1 7 6 -13 115.326 19.7882 1 7 6 -12 668.348 45.5162 1 7 7 -16 2.09461 11.1630 1 7 7 -15 447.744 37.6373 1 7 7 -14 102.231 17.7238 1 7 7 -12 1211.69 57.5818 1 7 7 -11 209.934 21.2691 1 7 7 -10 121.237 16.7063 1 7 8 -15 596.869 39.3154 1 7 8 -14 4.26656 8.39719 1 7 8 -13 50.2208 12.1037 1 7 8 -11 5.39342 6.42857 1 7 8 -10 584.331 31.6777 1 7 8 -9 101.590 13.0455 1 7 8 -8 0.79268 5.47850 1 7 9 -12 30.6750 8.44713 1 7 9 -11 8.04554 6.22313 1 7 9 -10 670.764 31.2048 1 7 9 -9 283.798 22.0874 1 7 9 -8 43.2024 6.86061 1 7 9 -7 3408.51 95.6371 1 0 0 0 0.00 0.00 0 TITL csi4_0100 in P2(1)/c REM P2(1)/c (#14 in standard setting) CELL 0.41077 9.934352 8.753815 10.833855 90.0000 115.5174 90.0000 ZERR 4.00 0.001978 0.000249 0.000592 0.0000 0.0142 0.0000 LATT 1 SYMM -x, y+1/2,-z+1/2 SFAC C H N O UNIT 44.00 40.00 4.00 4.00 TREF HKLF 4 END ; _shelx_hkl_checksum 55973 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_diffrn_reflns_filtered 59 _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.790 _oxdiff_exptl_absorpt_empirical_full_min 0.628 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 0.38421(11) 0.71097(4) 0.39399(4) 0.0475(5) Uani 1 1 d . . . . . Cs1 Cs 0.77817(12) 0.87731(5) 0.69329(4) 0.0533(5) Uani 1 1 d . . . . . I1 I 0.56125(14) 0.90554(5) 0.31547(5) 0.0526(5) Uani 1 1 d . . . . . I3 I 0.17355(13) 0.50757(5) 0.45210(5) 0.0519(5) Uani 1 1 d . . . . . I4 I 0.05150(12) 0.85435(5) 0.49702(4) 0.0515(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 0.0596(14) 0.0471(2) 0.0366(2) -0.00183(11) 0.0213(4) 0.0034(3) Cs1 0.0647(15) 0.0547(3) 0.0390(2) 0.00359(11) 0.0210(4) 0.0051(2) I1 0.0593(15) 0.0586(3) 0.0420(2) 0.00306(14) 0.0240(5) -0.0019(3) I3 0.0611(14) 0.0464(3) 0.0501(3) 0.00352(12) 0.0257(4) -0.0004(3) I4 0.0578(15) 0.0499(3) 0.0443(2) -0.00214(12) 0.0197(4) -0.0065(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 91.01(2) 3_676 . ? I1 I2 Cs1 67.43(3) . 3_676 ? I1 I2 Cs1 61.43(3) . . ? I1 I2 I3 174.84(3) . . ? I3 I2 Cs1 123.601(19) . . ? I3 I2 Cs1 110.19(3) . 3_676 ? I2 Cs1 I2 88.99(2) 3_676 . ? I2 Cs1 Cs1 42.878(17) . 3_676 ? I2 Cs1 Cs1 46.110(14) 3_676 3_676 ? I2 Cs1 I4 63.21(2) 3_676 3_676 ? I2 Cs1 I4 102.497(18) 3_676 1_655 ? I1 Cs1 I2 64.13(2) 4_576 . ? I1 Cs1 I2 68.24(3) 3_676 . ? I1 Cs1 I2 71.859(16) . 3_676 ? I1 Cs1 I2 41.88(2) . . ? I1 Cs1 I2 42.931(18) 3_676 3_676 ? I1 Cs1 I2 116.20(3) 4_576 3_676 ? I1 Cs1 Cs1 40.052(16) 3_676 3_676 ? I1 Cs1 Cs1 41.53(2) . 3_676 ? I1 Cs1 Cs1 89.19(3) 4_576 3_676 ? I1 Cs1 I1 73.29(2) 3_676 4_576 ? I1 Cs1 I1 105.94(3) . 4_576 ? I1 Cs1 I1 81.58(3) . 3_676 ? I1 Cs1 I3 119.90(2) 3_676 4_676 ? I1 Cs1 I3 135.17(3) . 4_676 ? I1 Cs1 I3 147.69(3) . 2_656 ? I1 Cs1 I3 73.879(15) . 3_666 ? I1 Cs1 I4 64.05(2) . 3_676 ? I1 Cs1 I4 141.317(17) 3_676 1_655 ? I1 Cs1 I4 68.48(3) . 1_655 ? I1 Cs1 I4 105.17(2) 3_676 3_676 ? I1 Cs1 I4 147.32(2) . 4_676 ? I1 Cs1 I4 169.91(2) 4_576 3_676 ? I1 Cs1 I4 137.258(17) 4_576 1_655 ? I3 Cs1 I2 67.13(2) 3_666 . ? I3 Cs1 I2 96.92(2) 4_676 3_676 ? I3 Cs1 I2 80.098(15) 2_656 3_676 ? I3 Cs1 I2 171.82(3) 4_676 . ? I3 Cs1 I2 145.590(16) 3_666 3_676 ? I3 Cs1 I2 124.01(4) 2_656 . ? I3 Cs1 Cs1 106.63(3) 2_656 3_676 ? I3 Cs1 Cs1 142.700(18) 4_676 3_676 ? I3 Cs1 Cs1 106.34(2) 3_666 3_676 ? I3 Cs1 I1 72.265(19) 2_656 4_576 ? I3 Cs1 I1 117.52(2) 4_676 4_576 ? I3 Cs1 I1 76.412(18) 3_666 4_576 ? I3 Cs1 I1 133.56(3) 3_666 3_676 ? I3 Cs1 I1 66.84(3) 2_656 3_676 ? I3 Cs1 I3 133.539(15) 2_656 3_666 ? I3 Cs1 I3 62.89(3) 2_656 4_676 ? I3 Cs1 I3 105.08(3) 3_666 4_676 ? I3 Cs1 I4 61.150(19) 3_666 1_655 ? I3 Cs1 I4 116.67(2) 2_656 3_676 ? I3 Cs1 I4 98.65(2) 3_666 3_676 ? I3 Cs1 I4 72.10(2) 4_676 3_676 ? I3 Cs1 I4 72.27(3) 4_676 1_655 ? I3 Cs1 I4 135.01(4) 2_656 1_655 ? I4 Cs1 I2 105.902(18) 3_676 . ? I4 Cs1 I2 124.81(2) 4_676 . ? I4 Cs1 I2 100.98(2) 1_655 . ? I4 Cs1 I2 140.004(16) 4_676 3_676 ? I4 Cs1 Cs1 158.88(4) 4_676 3_676 ? I4 Cs1 Cs1 83.73(2) 3_676 3_676 ? I4 Cs1 Cs1 106.532(18) 1_655 3_676 ? I4 Cs1 I1 70.12(3) 4_676 4_576 ? I4 Cs1 I1 125.10(2) 4_676 3_676 ? I4 Cs1 I3 52.29(2) 4_676 4_676 ? I4 Cs1 I3 63.860(18) 4_676 2_656 ? I4 Cs1 I3 73.707(17) 4_676 3_666 ? I4 Cs1 I4 92.11(3) 4_676 1_655 ? I4 Cs1 I4 39.937(18) 3_676 1_655 ? I4 Cs1 I4 117.33(3) 4_676 3_676 ? I2 I1 Cs1 103.15(2) . 4_575 ? I2 I1 Cs1 76.69(2) . . ? I2 I1 Cs1 69.64(3) . 3_676 ? Cs1 I1 Cs1 100.93(3) . 4_575 ? Cs1 I1 Cs1 98.42(3) . 3_676 ? Cs1 I1 Cs1 157.13(3) 3_676 4_575 ? I2 I3 Cs1 106.00(2) . 4_475 ? I2 I3 Cs1 125.92(3) . 2_646 ? I2 I3 Cs1 102.25(3) . 3_666 ? Cs1 I3 Cs1 99.581(11) 2_646 3_666 ? Cs1 I3 Cs1 101.52(2) 3_666 4_475 ? Cs1 I3 Cs1 117.11(3) 2_646 4_475 ? Cs1 I4 Cs1 140.064(19) 3_676 1_455 ? Cs1 I4 Cs1 95.08(4) 4_475 1_455 ? Cs1 I4 Cs1 99.852(19) 4_475 3_676 ? I4 I4 Cs1 66.95(4) 3_576 1_455 ? I4 I4 Cs1 112.17(5) 3_576 4_475 ? I4 I4 Cs1 73.11(3) 3_576 3_676 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag I2 Cs1 3.8950(7) 3_676 ? I2 Cs1 4.1253(15) . ? I2 I1 2.8297(12) . ? I2 I3 3.0135(12) . ? Cs1 Cs1 5.723(2) 3_676 ? Cs1 I1 3.8362(17) 3_676 ? Cs1 I1 3.7229(9) . ? Cs1 I1 3.8709(12) 4_576 ? Cs1 I3 3.8493(16) 4_676 ? Cs1 I3 3.8343(6) 2_656 ? Cs1 I3 3.8358(7) 3_666 ? Cs1 I4 4.1121(15) 1_655 ? Cs1 I4 3.8230(11) 4_676 ? Cs1 I4 3.9545(10) 3_676 ? I4 I4 2.7587(13) 3_576 ?