#------------------------------------------------------------------------------ #$Date: 2023-10-10 04:15:23 +0200 (Tue, 10 Oct 2023) $ #$Revision: 286863 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/28/2022886.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_2022886 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 115.998(11) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.3544(14) _cell_length_b 8.4389(2) _cell_length_c 10.1587(4) _cell_measurement_pressure 5420000 _cell_measurement_reflns_used 1303 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 21.6370 _cell_measurement_theta_min 1.9000 _cell_volume 720.79(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 5420000 _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 0.378 _diffrn_measured_fraction_theta_max 0.214 _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_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0457438000 _diffrn_orient_matrix_UB_12 -0.0125565000 _diffrn_orient_matrix_UB_13 0.0088946000 _diffrn_orient_matrix_UB_21 -0.0138630000 _diffrn_orient_matrix_UB_22 -0.0078772000 _diffrn_orient_matrix_UB_23 -0.0438211000 _diffrn_orient_matrix_UB_31 0.0100433000 _diffrn_orient_matrix_UB_32 0.0463736000 _diffrn_orient_matrix_UB_33 -0.0050336000 _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 0.0129 _diffrn_reflns_av_unetI/netI 0.0145 _diffrn_reflns_Laue_measured_fraction_full 0.378 _diffrn_reflns_Laue_measured_fraction_max 0.214 _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 -15 _diffrn_reflns_number 1710 _diffrn_reflns_point_group_measured_fraction_full 0.378 _diffrn_reflns_point_group_measured_fraction_max 0.214 _diffrn_reflns_theta_full 14.268 _diffrn_reflns_theta_max 21.632 _diffrn_reflns_theta_min 2.578 _diffrn_source 'undulator, ID15B, ESRF' _exptl_absorpt_coefficient_mu 5.051 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.55051 _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 5.902 _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 0.676 _refine_diff_density_min -0.741 _refine_diff_density_rms 0.175 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.045 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 46 _refine_ls_number_reflns 935 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.045 _refine_ls_R_factor_all 0.0227 _refine_ls_R_factor_gt 0.0220 _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^)+(0.0520P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0670 _refine_ls_wR_factor_ref 0.0677 _reflns_Friedel_coverage 0.000 _reflns_number_gt 896 _reflns_number_total 935 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file bm5146sup1.cif _cod_data_source_block CsI4_5p42GPa _cod_database_code 2022886 _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. ; _diffrn_measurement_specimen_suport 'diamond anvil cell' _reflns_odcompleteness_completeness 21.06 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 21.63 _olex2_refinement_description ; ; _shelx_res_file ; TITL csi4_0015_a.res in P2(1)/c csi4_0015.res created by SHELXL-2018/3 at 16:51:43 on 19-Jul-2021 REM Old TITL csi4_0015 in P2(1)/c REM SHELXT solution in P2(1)/c REM R1 0.044, Rweak 0.002, Alpha 0.013, Orientation as input REM Formula found by SHELXT: I CELL 0.41077 9.3544 8.4389 10.1587 90 115.998 90 ZERR 4 0.0014 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 REM REM REM WGHT 0.052000 FVAR 0.26951 I2 2 0.389131 0.718541 0.397837 11.00000 0.02834 0.02118 = 0.02252 -0.00149 0.01074 0.00130 CS1 1 0.779027 0.881478 0.690258 11.00000 0.03197 0.02404 = 0.02125 0.00131 0.00957 0.00198 I1 2 0.566206 0.916415 0.305351 11.00000 0.02888 0.02827 = 0.02244 0.00084 0.01121 -0.00225 I3 2 0.174194 0.497163 0.450784 11.00000 0.02858 0.01998 = 0.02803 0.00202 0.01203 -0.00023 I4 2 1.052873 0.651375 1.000134 11.00000 0.02780 0.02089 = 0.02663 0.00181 0.01010 0.00354 HKLF 4 REM csi4_0015_a.res in P2(1)/c REM wR2 = 0.0677, GooF = S = 1.045, Restrained GooF = 1.045 for all data REM R1 = 0.0220 for 896 Fo > 4sig(Fo) and 0.0227 for all 935 data REM 46 parameters refined using 0 restraints END WGHT 0.0520 0.0000 REM Highest difference peak 0.676, deepest hole -0.741, 1-sigma level 0.175 Q1 1 1.1463 0.7167 1.0778 11.00000 0.05 0.68 Q2 1 0.8656 0.7344 0.9217 11.00000 0.05 0.67 Q3 1 0.6058 0.8810 0.7178 11.00000 0.05 0.66 Q4 1 0.2642 0.6235 0.3037 11.00000 0.05 0.64 Q5 1 0.7368 1.0007 0.3882 11.00000 0.05 0.62 Q6 1 0.4400 0.9032 0.1872 11.00000 0.05 0.57 Q7 1 0.3357 0.4966 0.4225 11.00000 0.05 0.56 ; _shelx_res_checksum 30890 _shelx_hkl_file ; 0 0 -2 750.24 8.62 0 0 2 715.41 8.76 0 0 -3 0.14 0.14 0 0 -5 0.12 0.28 0 0 6 1016.90 14.35 0 0 -6 1042.28 14.36 0 0 7 0.27 0.44 0 0 -7 0.29 0.41 0 0 8 914.30 14.27 0 0 -8 876.03 13.99 0 0 -9 -0.26 0.51 0 0 9 0.17 0.40 0 0 -10 2103.90 28.00 0 0 10 2021.16 27.94 0 0 -11 -0.38 0.68 0 0 11 0.44 0.64 0 0 12 20.42 2.24 0 0 -12 21.89 2.36 0 -1 -2 1267.53 14.27 0 1 2 1289.93 14.29 0 -1 2 1300.33 14.00 0 1 -2 1270.27 14.13 0 -1 -3 3486.18 36.84 0 1 3 3466.11 36.90 0 1 -3 3514.94 36.54 0 -1 3 3521.66 36.58 0 1 -4 738.89 10.11 0 -1 4 748.76 10.14 0 1 5 5630.70 59.45 0 -1 6 501.95 8.65 0 1 6 495.40 8.73 0 1 -6 519.38 8.72 0 1 -7 17.99 1.55 0 1 7 17.74 1.53 0 -1 7 18.26 1.51 0 -1 -8 434.66 8.96 0 -1 8 457.70 9.02 0 1 8 436.59 9.07 0 1 -8 452.17 9.01 0 1 -9 346.56 8.06 0 -1 -9 364.55 8.36 0 -1 9 338.19 8.05 0 1 9 335.54 8.19 0 1 -10 37.33 2.67 0 -1 -10 39.07 2.74 0 1 10 34.83 2.59 0 -1 10 37.13 2.64 0 -1 11 973.84 16.93 0 1 -11 987.74 17.14 0 1 11 966.75 17.05 0 1 -12 47.48 3.44 0 -1 -12 48.17 3.40 0 -1 12 47.59 3.35 0 2 1 306.75 4.02 0 -2 2 91.51 1.92 0 2 2 89.88 2.05 0 2 -3 151.00 3.24 0 -2 3 152.83 3.07 0 2 4 1022.49 12.99 0 -2 -4 996.23 12.95 0 -2 4 983.52 12.48 0 2 5 49.36 2.16 0 -2 -5 48.40 2.12 0 2 -6 134.41 3.91 0 -2 6 135.43 3.99 0 2 6 128.27 3.91 0 -2 -7 8.72 1.09 0 2 -7 7.21 1.05 0 2 8 1689.43 22.59 0 -2 8 1646.96 21.88 0 -2 -8 1619.16 22.22 0 2 -8 1649.08 22.34 0 2 9 51.53 3.02 0 2 -9 48.78 2.91 0 -2 9 46.33 2.75 0 -2 -9 46.37 2.85 0 2 -10 475.41 10.57 0 -2 -10 525.60 11.04 0 2 10 485.73 10.79 0 -2 10 533.62 10.88 0 2 11 7.12 1.31 0 -2 11 7.49 1.37 0 2 -11 7.97 1.50 0 -2 -11 7.80 1.47 0 -2 -12 203.33 7.25 0 2 12 204.37 7.16 0 -2 12 212.45 7.22 0 2 -12 199.14 7.55 0 3 2 975.85 11.64 0 3 3 1744.42 19.80 0 -3 3 1728.58 19.23 0 3 4 462.98 7.35 0 -3 -4 445.55 7.31 0 -3 4 453.65 6.93 0 -3 -5 3922.73 42.77 0 3 5 3892.54 42.72 0 -3 5 3900.58 42.04 0 -3 6 351.50 6.78 0 3 -6 338.45 7.18 0 3 6 345.34 7.01 0 -3 -6 343.87 7.01 0 -3 7 22.14 1.65 0 3 -7 22.19 1.84 0 3 7 18.63 1.60 0 -3 -7 20.16 1.61 0 -3 8 104.85 3.96 0 3 8 109.43 4.16 0 -3 -8 100.61 3.96 0 -3 -9 99.80 4.28 0 3 9 90.50 4.05 0 -3 9 100.78 4.11 0 -3 -10 1.83 0.79 0 -3 10 2.02 0.80 0 3 10 1.57 0.86 0 -3 -11 4.56 1.15 0 -3 11 4.91 1.11 0 3 11 4.75 1.14 0 -3 12 51.10 3.46 0 -3 -12 55.80 3.80 0 3 12 57.00 3.79 0 -4 -1 1438.46 15.59 0 4 2 2258.70 24.18 0 -4 -2 2227.01 24.22 0 4 3 183.98 3.90 0 -4 4 1372.47 16.49 0 -4 -4 1394.18 17.20 0 -4 -5 2.59 0.71 0 -4 5 2.83 0.52 0 4 5 3.76 0.69 0 4 6 3454.55 39.55 0 -4 -6 3480.40 39.40 0 -4 6 3472.80 38.66 0 -4 -7 7.60 1.05 0 4 7 6.01 1.01 0 -4 7 8.29 1.09 0 -4 -8 35.79 2.35 0 4 8 35.01 2.40 0 -4 -9 244.18 6.83 0 4 9 238.50 6.94 0 4 10 914.13 16.14 0 -4 10 877.39 15.03 0 -4 -10 890.62 15.78 0 -4 -11 121.67 5.28 0 4 11 124.26 5.42 0 -4 11 122.16 5.01 0 -4 -12 55.82 3.78 0 -5 -2 1247.07 14.44 0 5 3 1247.30 15.24 0 -5 -3 1276.30 15.31 0 5 5 380.50 7.11 0 -5 -5 363.72 7.01 0 -5 6 73.75 2.71 0 -5 -6 61.86 2.79 0 -5 -7 1122.79 16.25 0 -5 7 1115.29 15.53 0 -5 -8 136.24 4.66 0 -5 8 144.29 4.53 0 -5 9 20.79 1.83 0 -5 -9 24.21 2.03 0 -5 -10 21.72 2.14 0 -5 -11 106.23 4.92 0 -5 -12 186.38 6.98 0 -6 -1 108.82 2.27 0 -6 -2 4240.13 44.03 0 -6 -3 909.37 11.69 0 6 3 892.54 11.59 0 -6 -4 846.58 11.81 0 6 4 867.83 11.80 0 6 5 14.21 1.22 0 -6 -5 13.86 1.24 0 6 6 15.90 1.41 0 -6 -6 18.72 1.54 0 -6 7 1007.66 14.13 0 6 7 993.67 15.09 0 -6 -7 982.40 14.88 0 6 8 229.51 6.42 0 -6 -8 214.30 6.00 0 6 9 51.92 3.12 0 -6 -9 53.21 3.02 0 -6 -10 314.89 8.46 0 6 10 307.78 8.42 0 -6 -11 5.00 1.19 0 6 11 3.74 1.09 0 -7 -2 0.47 0.24 0 7 4 191.03 4.33 0 -7 -4 193.80 4.44 0 -7 -5 54.64 2.48 0 7 5 54.88 2.38 0 -7 -6 24.90 1.76 0 7 6 24.85 1.78 0 -7 -7 479.15 9.09 0 7 7 466.57 9.17 0 7 8 1.70 0.74 0 -7 -9 736.54 13.03 0 7 9 765.90 13.83 0 7 10 19.34 2.03 0 -7 -10 20.24 2.06 0 7 11 378.44 9.67 0 -7 -11 341.05 9.13 0 -8 0 1393.72 15.34 0 -8 -1 17.29 0.83 0 -8 -2 157.97 3.21 0 -8 -3 520.39 7.69 0 -8 -4 84.77 2.75 0 -8 -5 2.52 0.60 0 -8 -6 32.14 1.98 0 8 6 31.91 1.96 0 8 7 238.12 6.07 0 -8 -7 242.03 5.99 0 -8 -8 129.97 4.53 0 8 8 141.94 4.93 0 8 9 1.28 0.74 0 -8 -9 0.36 0.53 0 8 10 6.80 1.30 0 -8 -10 3.87 1.01 0 -8 -11 1.62 0.78 0 8 11 0.77 0.79 0 -9 0 -0.01 0.14 0 -9 -1 1079.77 12.37 0 -9 -2 320.59 5.18 0 -9 -3 707.33 9.79 0 -9 -4 189.64 4.36 0 -9 -5 254.93 5.57 0 -9 -6 157.50 4.50 0 -9 -7 17.23 1.51 0 -9 -8 23.06 1.89 0 9 8 22.52 1.78 0 -9 -9 45.18 2.80 0 9 9 42.83 2.74 0 9 10 29.09 2.42 0 -9 -10 25.74 2.23 0 -9 -11 3.60 1.02 0 -10 0 267.66 3.80 0 -10 -1 737.85 9.03 0 -10 -4 95.86 2.97 0 -10 -5 66.37 2.63 0 -10 -6 126.64 3.83 0 -10 -7 6.56 0.99 0 -10 -8 356.14 7.92 0 -10 -9 241.13 6.66 0 10 9 224.53 6.26 0 -10 -10 14.28 1.71 0 10 10 15.36 1.78 0 -11 0 0.09 0.14 0 -11 -1 64.51 1.68 0 -11 1 58.88 1.14 0 -11 -2 25.39 1.18 0 -11 -4 221.48 4.71 0 -11 -5 83.53 2.89 0 -11 -6 170.91 4.64 0 -11 -7 11.01 1.25 0 -11 -8 4.17 0.90 0 -11 -9 56.88 3.09 0 -11 -10 18.31 1.83 0 -12 -6 14.17 1.33 0 -12 -7 39.34 2.28 0 -12 -8 5.23 0.98 0 -12 -9 0.65 0.52 0 -12 -10 30.74 2.45 1 0 -13 0.07 0.60 -1 0 13 0.39 0.70 -1 0 12 3.80 1.08 1 0 -12 3.36 1.05 -1 0 11 -0.56 0.68 1 0 -11 0.46 0.58 1 0 -10 123.80 4.75 -1 0 10 115.80 4.57 -1 0 9 0.16 0.53 1 0 -9 -0.20 0.54 1 0 -8 479.85 8.92 -1 0 8 501.85 9.28 1 0 -7 -0.06 0.36 -1 0 7 1.03 0.46 -1 0 6 32.29 1.77 1 0 -6 32.00 1.78 1 0 -5 0.17 0.22 -1 0 4 1732.10 19.22 1 0 -4 1606.80 19.07 1 0 -3 1.39 0.27 1 0 3 0.24 0.20 -1 0 -3 0.02 0.19 -1 0 -5 0.19 0.35 -1 0 -6 2679.71 31.77 -1 0 -7 1.22 0.67 1 0 8 258.70 6.78 -1 0 -8 252.24 6.86 -1 0 -9 -0.58 0.69 1 0 9 0.19 0.42 1 0 10 358.98 9.10 -1 0 -10 354.07 9.40 -1 0 -11 -0.71 0.82 1 0 11 -0.42 0.63 1 -1 -13 33.59 2.86 -1 -1 13 36.52 2.99 1 1 -13 36.61 3.09 -1 -1 12 53.44 3.38 1 1 -12 58.49 3.62 1 -1 -12 62.20 3.80 1 -1 -11 21.46 2.16 1 1 -11 16.98 1.77 -1 -1 11 17.50 1.86 -1 -1 10 11.14 1.44 1 -1 -10 11.84 1.54 1 1 -10 12.53 1.54 1 1 -9 901.18 14.71 -1 1 9 931.29 15.23 1 -1 -9 934.92 14.68 -1 1 8 2729.48 32.88 -1 -1 8 2628.62 32.24 1 -1 -8 2734.10 32.54 1 1 -8 2729.38 32.16 1 1 -7 1259.40 16.54 1 -1 -7 1207.41 16.96 -1 1 7 1270.10 17.31 -1 -1 7 1218.84 16.63 -1 -1 6 559.02 8.82 1 -1 -6 547.56 9.09 -1 1 6 545.14 8.99 1 1 -5 671.48 9.48 1 -1 -5 673.70 9.90 -1 1 5 659.10 9.84 -1 -1 5 657.77 9.48 1 1 -4 66.23 2.04 -1 -1 4 62.42 1.98 -1 -1 3 6126.41 62.49 -1 1 3 6088.08 63.05 1 1 -3 6252.42 62.45 1 1 -2 0.43 0.12 -1 -1 2 0.60 0.14 -1 1 2 0.77 0.18 -1 -1 -2 9285.05 93.17 1 1 2 9239.58 93.17 1 1 3 61.34 2.04 -1 -1 -3 60.26 2.03 -1 -1 -4 330.09 6.08 1 -1 5 1470.00 18.31 -1 -1 -5 1440.69 18.66 1 1 5 1487.02 18.78 1 1 6 353.11 7.35 -1 1 -6 348.91 7.74 1 -1 6 368.80 7.21 -1 1 -7 576.73 11.09 1 -1 7 578.59 10.34 1 1 7 560.20 10.45 1 1 8 123.76 4.56 1 -1 8 137.56 4.87 1 -1 9 32.79 2.44 1 1 9 30.25 2.39 1 1 10 0.67 0.66 1 -1 10 0.61 0.59 -1 -1 -10 0.11 0.63 -1 -1 -11 101.43 5.10 1 1 11 110.34 5.13 -1 -1 -12 313.55 9.69 -1 -2 13 376.55 9.92 1 2 -12 74.44 4.07 -1 2 12 86.76 4.57 -1 -2 12 83.04 4.21 -1 -2 11 467.54 10.36 1 -2 -11 439.02 10.13 -1 2 11 453.73 10.61 1 2 -11 468.93 10.24 1 -2 -10 38.08 2.64 -1 -2 10 38.26 2.60 -1 2 10 36.25 2.68 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-6 15 29.49 2.38 -5 -6 14 4.53 1.03 5 6 -14 4.68 1.01 5 6 -13 244.75 6.63 5 6 -12 148.48 4.68 -5 -6 12 144.46 4.67 -5 -6 11 0.28 0.45 5 6 -9 63.30 2.53 5 6 -8 105.90 3.06 5 6 -7 154.90 3.53 5 6 -6 17.31 1.00 5 7 -15 0.42 0.55 -5 -7 15 0.22 0.53 5 7 -14 1.80 0.72 -5 -7 14 3.80 0.91 5 7 -13 24.88 1.93 -5 -7 13 23.74 1.92 -5 -7 12 5.85 0.92 5 7 -11 98.88 3.46 5 7 -10 63.66 2.56 5 7 -9 485.53 7.81 5 7 -8 50.24 1.97 5 7 -7 572.47 8.02 -5 -8 15 50.39 2.99 5 8 -14 3.81 0.90 -5 -8 14 3.52 0.83 5 8 -13 36.70 2.36 -5 -8 13 37.05 2.19 5 8 -12 215.05 5.62 5 8 -11 216.57 5.36 5 8 -10 11.14 1.12 5 8 -9 14.86 1.13 5 8 -8 21.65 1.27 5 8 -7 29.00 1.29 5 8 -6 3.59 0.41 5 8 -5 966.50 10.39 5 8 -2 0.86 0.18 5 8 -1 424.29 5.60 5 8 0 332.16 4.99 5 8 1 27.11 1.22 5 9 -1 630.10 7.27 5 9 0 379.47 5.62 5 9 1 0.66 0.35 5 9 2 226.58 4.90 5 9 3 -0.03 0.32 5 9 4 10.48 1.04 5 10 1 208.04 3.70 5 10 2 11.07 0.96 5 10 3 0.33 0.37 5 10 4 22.62 1.71 6 0 -14 184.52 6.89 6 1 -13 203.32 6.75 6 2 -14 11.63 1.68 6 2 -13 264.53 7.66 6 2 -12 10.37 1.48 6 3 -15 2.77 0.97 -6 -3 14 274.06 7.73 6 3 -14 252.25 7.56 6 3 -13 1.28 0.72 6 3 -12 2.39 0.79 6 3 -11 238.24 6.52 6 4 -15 8.54 1.45 6 4 -14 76.49 3.95 6 4 -13 165.75 5.65 6 4 -12 2.74 0.82 6 4 -11 57.21 2.90 6 4 -10 166.56 4.94 -6 -5 15 19.92 2.04 6 5 -15 16.23 1.85 6 5 -12 322.93 7.61 6 5 -11 1291.68 18.14 6 5 -10 69.84 3.00 6 5 -9 35.80 1.97 6 6 -15 44.71 2.91 6 6 -14 89.92 3.88 6 6 -13 30.68 2.16 6 6 -12 5.66 0.98 6 6 -11 9.22 1.12 6 6 -8 1299.95 16.33 6 7 -15 12.04 1.45 6 7 -14 0.16 0.47 6 7 -13 51.17 2.56 6 7 -12 14.72 1.33 6 7 -11 1.33 0.50 6 7 -10 70.98 2.67 6 7 -9 40.14 1.87 6 7 -8 43.68 1.81 6 7 -7 236.50 4.41 6 8 -14 6.78 1.01 6 8 -13 2.43 0.62 6 8 -12 70.98 2.79 6 8 -11 108.66 3.37 6 8 -10 44.82 1.95 6 8 -9 133.71 3.27 6 8 -8 98.52 2.58 6 8 -7 488.25 6.74 6 8 -6 177.16 3.03 6 8 -5 0.62 0.19 7 4 -15 2.57 0.93 7 4 -14 124.94 5.08 7 5 -15 24.56 2.29 7 5 -14 0.45 0.54 7 5 -12 47.99 2.78 7 6 -15 12.70 1.59 7 6 -14 7.56 1.22 7 6 -13 12.01 1.40 7 6 -12 10.72 1.27 7 6 -11 25.71 1.85 7 7 -15 112.41 4.11 7 7 -14 50.55 2.63 7 7 -13 61.91 2.89 7 7 -12 57.31 2.74 7 7 -11 80.68 3.03 7 8 -13 24.03 1.60 7 8 -12 17.48 1.25 7 8 -11 66.09 2.43 7 8 -10 145.52 3.53 7 8 -9 51.64 1.91 7 9 -8 28.05 1.15 7 9 -7 650.33 7.90 0 0 0 0.00 0.00 TITL csi4_0015 in P2(1)/c REM P2(1)/c (#14 in standard setting) CELL 0.41077 9.354352 8.438868 10.158707 90.0000 115.9982 90.0000 ZERR 4.00 0.001426 0.000181 0.000434 0.0000 0.0109 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 94567 _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 1.346 _oxdiff_exptl_absorpt_empirical_full_min 0.663 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 0.38913(9) 0.71854(3) 0.39784(3) 0.0242(3) Uani 1 1 d . . . . . Cs1 Cs 0.77903(9) 0.88148(3) 0.69026(3) 0.0265(3) Uani 1 1 d . . . . . I1 I 0.56621(10) 0.91642(4) 0.30535(3) 0.0265(3) Uani 1 1 d . . . . . I3 I 0.17419(10) 0.49716(3) 0.45078(4) 0.0257(3) Uani 1 1 d . . . . . I4 I 1.05287(9) 0.65138(4) 1.00013(3) 0.0258(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 0.0283(9) 0.02118(18) 0.02252(17) -0.00149(8) 0.0107(3) 0.00130(16) Cs1 0.0320(9) 0.02404(18) 0.02125(16) 0.00131(7) 0.0096(3) 0.00198(15) I1 0.0289(10) 0.0283(2) 0.02244(18) 0.00084(8) 0.0112(3) -0.00225(19) I3 0.0286(10) 0.01998(19) 0.02803(18) 0.00202(8) 0.0120(3) -0.00023(18) I4 0.0278(9) 0.02089(19) 0.02663(18) 0.00181(8) 0.0101(3) 0.00354(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 91.130(18) 3_676 . ? I1 I2 Cs1 67.73(2) . 3_676 ? I1 I2 Cs1 62.596(18) . . ? I1 I2 I3 171.732(18) . . ? I3 I2 Cs1 125.457(14) . . ? I3 I2 Cs1 111.86(3) . 3_676 ? I2 Cs1 I2 88.870(17) 3_676 . ? I2 Cs1 Cs1 43.345(13) . 3_676 ? I2 Cs1 Cs1 45.525(11) 3_676 3_676 ? I2 Cs1 I1 118.04(2) 3_676 4_576 ? I2 Cs1 I1 44.699(13) 3_676 3_676 ? I2 Cs1 I4 101.753(16) . 4_575 ? I2 Cs1 I4 104.687(15) 3_676 4_575 ? I2 Cs1 I4 63.058(15) 3_676 2_756 ? I1 Cs1 I2 62.449(15) 4_576 . ? I1 Cs1 I2 44.421(15) . . ? I1 Cs1 I2 71.339(12) . 3_676 ? I1 Cs1 I2 68.31(2) 3_676 . ? I1 Cs1 Cs1 89.58(2) 4_576 3_676 ? I1 Cs1 Cs1 43.164(15) . 3_676 ? I1 Cs1 Cs1 41.260(12) 3_676 3_676 ? I1 Cs1 I1 106.61(2) . 4_576 ? I1 Cs1 I1 84.424(19) . 3_676 ? I1 Cs1 I1 73.362(16) 3_676 4_576 ? I1 Cs1 I3 75.060(11) . 3_666 ? I1 Cs1 I3 133.09(2) . 4_676 ? I1 Cs1 I3 148.64(2) . 2_656 ? I1 Cs1 I4 168.755(14) 4_576 2_756 ? I1 Cs1 I4 107.106(15) 3_676 2_756 ? I1 Cs1 I4 145.630(12) 3_676 4_575 ? I1 Cs1 I4 147.621(16) . . ? I1 Cs1 I4 132.901(13) 4_576 4_575 ? I1 Cs1 I4 68.029(19) . 4_575 ? I1 Cs1 I4 62.576(16) . 2_756 ? I3 Cs1 I2 67.163(17) 3_666 . ? I3 Cs1 I2 146.389(13) 3_666 3_676 ? I3 Cs1 I2 96.271(17) 4_676 3_676 ? I3 Cs1 I2 172.93(2) 4_676 . ? I3 Cs1 I2 81.181(12) 2_656 3_676 ? I3 Cs1 I2 122.39(3) 2_656 . ? I3 Cs1 Cs1 107.143(17) 3_666 3_676 ? I3 Cs1 Cs1 106.08(2) 2_656 3_676 ? I3 Cs1 Cs1 141.560(14) 4_676 3_676 ? I3 Cs1 I1 118.751(16) 4_676 3_676 ? I3 Cs1 I1 132.64(3) 3_666 3_676 ? I3 Cs1 I1 65.158(19) 2_656 3_676 ? I3 Cs1 I1 72.503(15) 3_666 4_576 ? I3 Cs1 I1 73.049(14) 2_656 4_576 ? I3 Cs1 I1 118.617(14) 4_676 4_576 ? I3 Cs1 I3 106.14(2) 3_666 4_676 ? I3 Cs1 I3 131.194(11) 3_666 2_656 ? I3 Cs1 I3 63.45(2) 2_656 4_676 ? I3 Cs1 I4 135.73(3) 2_656 4_575 ? I3 Cs1 I4 100.479(17) 3_666 2_756 ? I3 Cs1 I4 62.729(14) 2_656 . ? I3 Cs1 I4 72.28(2) 4_676 4_575 ? I3 Cs1 I4 53.967(16) 4_676 . ? I3 Cs1 I4 117.638(15) 2_656 2_756 ? I3 Cs1 I4 71.403(18) 4_676 2_756 ? I3 Cs1 I4 73.029(13) 3_666 . ? I3 Cs1 I4 60.767(15) 3_666 4_575 ? I4 Cs1 I2 140.235(11) . 3_676 ? I4 Cs1 I2 123.614(16) . . ? I4 Cs1 I2 106.948(14) 2_756 . ? I4 Cs1 Cs1 157.34(2) . 3_676 ? I4 Cs1 Cs1 108.628(15) 4_575 3_676 ? I4 Cs1 Cs1 84.087(15) 2_756 3_676 ? I4 Cs1 I1 68.616(18) . 4_576 ? I4 Cs1 I1 121.900(16) . 3_676 ? I4 Cs1 I4 118.43(2) . 2_756 ? I4 Cs1 I4 91.42(2) . 4_575 ? I4 Cs1 I4 42.320(14) 2_756 4_575 ? I2 I1 Cs1 67.57(2) . 3_676 ? I2 I1 Cs1 100.424(17) . 4_575 ? I2 I1 Cs1 72.983(17) . . ? Cs1 I1 Cs1 99.94(2) . 4_575 ? Cs1 I1 Cs1 95.58(2) . 3_676 ? Cs1 I1 Cs1 156.618(19) 3_676 4_575 ? I2 I3 Cs1 106.05(2) . 3_666 ? I2 I3 Cs1 104.206(19) . 4_475 ? I2 I3 Cs1 124.23(2) . 2_646 ? Cs1 I3 Cs1 102.871(18) 3_666 4_475 ? Cs1 I3 Cs1 100.344(8) 3_666 2_646 ? Cs1 I3 Cs1 116.55(2) 2_646 4_475 ? Cs1 I4 Cs1 137.681(14) 2_746 4_576 ? Cs1 I4 Cs1 95.86(3) . 4_576 ? Cs1 I4 Cs1 100.002(13) . 2_746 ? I4 I4 Cs1 67.20(3) 3_767 4_576 ? I4 I4 Cs1 112.39(3) 3_767 . ? I4 I4 Cs1 70.48(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 3.6653(5) 3_676 ? I2 Cs1 3.8104(10) . ? I2 I1 2.7891(8) . ? I2 I3 2.9614(9) . ? Cs1 Cs1 5.3390(15) 3_676 ? Cs1 I1 3.6696(11) 3_676 ? Cs1 I1 3.5377(6) . ? Cs1 I1 3.7001(8) 4_576 ? Cs1 I3 3.6062(5) 3_666 ? Cs1 I3 3.6115(4) 2_656 ? Cs1 I3 3.6250(11) 4_676 ? Cs1 I4 3.8350(10) 4_575 ? Cs1 I4 3.6294(8) . ? Cs1 I4 3.7507(8) 2_756 ? I4 I4 2.7393(9) 3_767 ? _cod_database_fobs_code 2022886