#------------------------------------------------------------------------------ #$Date: 2023-12-06 16:50:21 +0100 (Wed, 06 Dec 2023) $ #$Revision: 288091 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/28/2022882.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_2022882 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 115.810(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.6171(13) _cell_length_b 8.5889(2) _cell_length_c 10.4726(4) _cell_measurement_pressure 3050000 _cell_measurement_reflns_used 1374 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 21.5510 _cell_measurement_theta_min 1.8530 _cell_volume 778.75(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 3050000 _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 0.385 _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 0.0445805000 _diffrn_orient_matrix_UB_12 -0.0121331000 _diffrn_orient_matrix_UB_13 0.0087998000 _diffrn_orient_matrix_UB_21 -0.0130889000 _diffrn_orient_matrix_UB_22 -0.0077324000 _diffrn_orient_matrix_UB_23 -0.0423935000 _diffrn_orient_matrix_UB_31 0.0096347000 _diffrn_orient_matrix_UB_32 0.0456115000 _diffrn_orient_matrix_UB_33 -0.0048510000 _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 0.0214 _diffrn_reflns_av_unetI/netI 0.0202 _diffrn_reflns_Laue_measured_fraction_full 0.385 _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 1893 _diffrn_reflns_point_group_measured_fraction_full 0.385 _diffrn_reflns_point_group_measured_fraction_max 0.221 _diffrn_reflns_theta_full 14.268 _diffrn_reflns_theta_max 21.545 _diffrn_reflns_theta_min 1.854 _diffrn_source 'undulator, ID15B, ESRF' _exptl_absorpt_coefficient_mu 4.675 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.70156 _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 5.463 _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 1.149 _refine_diff_density_min -1.369 _refine_diff_density_rms 0.408 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.126 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 46 _refine_ls_number_reflns 1028 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.126 _refine_ls_R_factor_all 0.0303 _refine_ls_R_factor_gt 0.0295 _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^)+(0.0558P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0816 _refine_ls_wR_factor_ref 0.0824 _reflns_Friedel_coverage 0.000 _reflns_number_gt 971 _reflns_number_total 1028 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file bm5146sup1.cif _cod_data_source_block CsI4_3p05GPa _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 2022882 _cod_database_fobs_code 2022882 _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 21.70 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 21.55 _olex2_refinement_description ; ; _shelx_res_file ; TITL csi4_0118_a.res in P2(1)/c csi4_0118.res created by SHELXL-2018/3 at 16:23:18 on 19-Jul-2021 REM Old TITL csi4_0118 in P2(1)/c REM SHELXT solution in P2(1)/c REM R1 0.058, Rweak 0.002, Alpha 0.016, Orientation as input REM Formula found by SHELXT: I4 Cs CELL 0.41077 9.6171 8.5889 10.4726 90 115.81 90 ZERR 4 0.0013 0.0002 0.0004 0 0.01 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC I Cs DISP Cs -1.803 0.7961 2042.8949 DISP I -2.2298 0.677 1764.6088 UNIT 16 4 L.S. 4 0 0 PLAN 7 CONF list 4 MORE -1 fmap 2 53 ACTA REM REM REM WGHT 0.055800 FVAR 0.27169 I2 1 0.387163 0.714799 0.395949 11.00000 0.03020 0.02705 = 0.02646 -0.00160 0.01388 0.00165 CS1 2 0.778508 0.879471 0.691257 11.00000 0.03532 0.03144 = 0.02651 0.00199 0.01343 0.00277 I1 1 0.563867 0.911541 0.309744 11.00000 0.02891 0.03578 = 0.02821 0.00173 0.01482 -0.00207 I3 1 0.173980 0.501883 0.452029 11.00000 0.03008 0.02593 = 0.03502 0.00250 0.01628 -0.00078 I4 1 1.052194 0.648708 0.998757 11.00000 0.02992 0.02778 = 0.03196 0.00211 0.01313 0.00441 HKLF 4 REM csi4_0118_a.res in P2(1)/c REM wR2 = 0.0824, GooF = S = 1.126, Restrained GooF = 1.126 for all data REM R1 = 0.0295 for 971 Fo > 4sig(Fo) and 0.0303 for all 1028 data REM 46 parameters refined using 0 restraints END WGHT 0.0558 0.0000 REM Highest difference peak 1.149, deepest hole -1.369, 1-sigma level 0.408 Q1 1 1.0065 0.8383 0.9643 11.00000 0.05 1.15 Q2 1 0.4076 0.5351 0.5841 11.00000 0.05 1.12 Q3 1 0.2944 0.6740 0.1819 11.00000 0.05 1.10 Q4 1 0.5597 0.8433 0.4820 11.00000 0.05 1.10 Q5 1 0.1415 0.3237 0.3773 11.00000 0.05 1.09 Q6 1 0.3684 0.5209 0.5586 11.00000 0.05 1.04 Q7 1 0.7553 0.9944 0.6959 11.00000 0.05 1.01 ; _shelx_res_checksum 12004 _shelx_hkl_file ; 0 0 2 720.92 12.21 0 0 -2 771.93 12.19 0 0 -3 0.22 0.17 0 0 -4 553.04 10.27 0 0 -5 0.23 0.28 0 0 6 1389.07 25.00 0 0 -6 1511.98 25.09 0 0 -7 -0.07 0.42 0 0 7 0.37 0.45 0 0 8 740.88 15.37 0 0 -8 754.45 15.48 0 0 9 0.38 0.58 0 0 -9 0.58 0.61 0 0 10 1786.63 32.78 0 0 -10 1839.37 32.95 0 0 11 -0.64 0.72 0 0 -11 -0.12 0.60 0 0 -12 12.53 1.89 0 0 12 10.33 1.61 0 0 -13 0.55 0.84 0 1 1 6.38 0.38 0 -1 -1 6.02 0.37 0 -1 -2 1584.79 25.21 0 1 -2 1652.54 25.06 0 1 2 1593.30 25.18 0 -1 2 1609.37 25.05 0 -1 3 3285.63 50.01 0 1 3 3270.94 50.17 0 -1 4 725.56 13.45 0 1 4 733.02 13.50 0 1 -5 5619.64 86.79 0 1 5 5702.10 87.23 0 -1 5 5709.23 87.09 0 1 -6 530.25 11.03 0 1 6 523.85 11.12 0 -1 7 35.60 2.29 0 1 -7 35.82 2.25 0 1 7 35.79 2.33 0 1 8 241.16 7.14 0 -1 8 253.02 7.29 0 1 -8 247.35 7.15 0 -1 -8 253.09 7.23 0 -1 9 209.81 6.81 0 1 9 208.25 6.83 0 -1 -9 212.79 7.03 0 1 -9 208.58 6.80 0 -1 -10 36.96 2.78 0 -1 10 35.57 2.72 0 1 -10 39.42 2.86 0 1 10 39.65 2.88 0 1 11 980.26 20.64 0 1 -11 902.50 19.49 0 -1 -11 937.99 20.05 0 -1 11 923.67 19.82 0 -1 12 70.96 4.34 0 -1 -12 65.97 4.25 0 1 -12 69.97 4.33 0 -1 -13 12.21 1.99 0 -1 13 13.58 2.14 0 1 -13 10.99 1.98 0 -2 -1 373.83 6.63 0 2 1 413.76 6.75 0 -2 -2 8.62 0.62 0 -2 2 9.98 0.63 0 2 -3 153.54 3.64 0 -2 3 155.19 3.52 0 -2 -3 147.08 3.72 0 2 -4 1020.47 17.18 0 2 4 1002.05 17.30 0 -2 -4 1000.19 17.35 0 -2 4 1028.72 17.13 0 2 5 6.02 0.81 0 -2 -5 6.47 0.82 0 2 -5 7.11 0.84 0 -2 6 149.39 4.55 0 2 6 133.92 4.43 0 2 -6 144.76 4.42 0 -2 -6 132.33 4.30 0 2 7 58.68 2.95 0 2 -7 54.99 2.77 0 -2 -7 54.79 2.79 0 -2 7 57.68 2.91 0 -2 -8 1446.74 25.23 0 2 -8 1463.11 25.17 0 -2 -9 49.59 3.10 0 -2 9 54.90 3.17 0 2 -9 51.21 3.03 0 -2 -10 549.88 13.22 0 2 10 522.86 12.97 0 -2 10 518.94 12.54 0 -2 -11 28.79 2.61 0 2 11 29.22 2.75 0 2 -11 28.38 2.62 0 -2 11 25.87 2.52 0 2 -12 102.35 5.37 0 2 12 97.94 5.15 0 -2 -12 97.60 5.24 0 -2 12 107.02 5.28 0 -2 13 3.37 1.10 0 -3 -1 5823.45 87.55 0 -3 -2 572.38 10.05 0 3 2 596.68 10.17 0 -3 -3 1583.11 24.78 0 3 3 1512.56 24.73 0 -3 3 1513.65 24.28 0 -3 4 306.38 6.37 0 -3 -4 301.12 6.65 0 3 4 288.45 6.61 0 -3 -5 4132.75 65.12 0 3 5 4254.65 65.27 0 -3 6 378.23 8.31 0 -3 -6 363.49 8.39 0 3 6 356.73 8.39 0 -3 -7 6.38 1.02 0 3 7 5.00 0.94 0 3 -7 6.23 1.05 0 -3 7 4.43 0.87 0 -3 -8 227.61 6.77 0 -3 8 244.60 7.04 0 3 8 211.49 6.76 0 3 -8 255.11 7.28 0 -3 -9 109.56 4.59 0 3 -9 102.88 4.63 0 -3 9 112.78 4.68 0 3 10 10.12 1.51 0 -3 -10 12.54 1.66 0 -3 10 13.63 1.66 0 -3 -11 9.24 1.61 0 -3 11 7.65 1.38 0 3 11 7.30 1.49 0 -3 12 30.44 2.80 0 3 12 31.35 2.94 0 -3 -12 30.04 2.87 0 -4 -1 1570.93 24.47 0 4 2 2397.70 37.26 0 -4 -2 2389.45 37.22 0 4 3 162.18 4.08 0 -4 -3 184.49 4.29 0 -4 -4 1225.54 22.87 0 -4 4 1297.57 22.37 0 -4 -5 92.71 3.28 0 4 5 83.94 3.18 0 4 6 3093.22 50.78 0 -4 -6 3183.89 50.71 0 -4 6 3221.52 50.24 0 -4 7 24.60 1.80 0 4 7 25.34 1.96 0 -4 -7 25.87 1.92 0 4 8 73.51 3.65 0 -4 8 83.73 3.68 0 -4 -8 77.58 3.72 0 -4 -9 210.24 6.85 0 4 9 211.42 6.97 0 4 10 827.27 17.84 0 -4 -10 837.98 17.88 0 -4 10 819.14 17.22 0 -4 -11 83.92 4.69 0 -4 11 73.40 4.05 0 4 11 72.13 4.27 0 4 12 68.62 4.35 0 -4 -12 67.89 4.25 0 -5 -1 5243.44 79.06 0 -5 -2 1227.31 19.95 0 5 3 1118.51 18.73 0 -5 -3 1094.55 18.43 0 5 4 357.71 7.58 0 -5 -4 338.49 7.47 0 -5 5 405.76 8.08 0 -5 -5 372.46 8.44 0 -5 6 74.76 2.97 0 -5 -6 74.85 3.23 0 -5 7 603.24 12.66 0 -5 -7 731.25 13.96 0 -5 -8 55.75 3.20 0 -5 8 53.03 2.85 0 -5 9 11.79 1.53 0 -5 -9 11.34 1.52 0 -5 -10 23.31 2.25 0 -5 10 27.54 2.31 0 -5 -11 121.36 5.51 0 -5 -12 100.91 5.05 0 -6 -1 17.01 0.97 0 -6 -2 3804.38 58.33 0 6 3 1084.73 18.08 0 -6 -3 1030.35 17.69 0 6 4 796.20 14.52 0 -6 -5 25.80 1.70 0 6 5 22.23 1.58 0 6 6 0.03 0.41 0 -6 6 0.38 0.37 0 -6 -6 0.63 0.50 0 6 7 583.48 12.50 0 -6 7 559.01 11.61 0 -6 -8 186.69 6.16 0 6 8 159.44 5.64 0 -6 -9 50.15 3.05 0 6 9 48.77 3.08 0 -6 -10 156.66 5.93 0 6 10 149.03 5.83 0 -6 -11 13.65 1.86 0 6 11 13.17 1.81 0 -6 -12 3.35 1.10 0 -7 -1 285.48 5.53 0 -7 -2 9.36 0.75 0 -7 -3 0.83 0.35 0 -7 -4 11.70 1.13 0 7 4 10.51 1.04 0 7 5 12.61 1.23 0 -7 -5 11.29 1.13 0 -7 -6 22.90 1.73 0 7 6 35.83 2.68 0 -7 -7 325.86 8.11 0 7 7 297.13 7.76 0 -7 -8 0.13 0.53 0 7 8 0.33 0.54 0 7 9 744.38 16.02 0 -7 -9 757.46 15.93 0 7 10 1.06 0.67 0 -7 -10 0.88 0.69 0 7 11 242.51 7.91 0 -7 -11 282.35 8.71 0 -8 0 1266.02 19.85 0 -8 -1 0.12 0.19 0 -8 -2 108.77 2.93 0 -8 -3 351.98 7.21 0 -8 -4 231.63 5.68 0 8 5 0.11 0.38 0 -8 -5 0.10 0.33 0 -8 -6 83.06 3.33 0 8 6 89.43 3.55 0 8 7 378.30 8.98 0 -8 -7 348.14 8.56 0 8 8 161.65 5.86 0 -8 -8 136.57 5.08 0 -8 -9 0.71 0.65 0 8 9 1.24 0.69 0 8 10 0.67 0.61 0 -8 -10 0.51 0.63 0 -8 -11 11.23 1.66 0 8 11 10.51 1.57 0 -9 0 0.06 0.16 0 -9 -1 627.78 10.42 0 -9 -2 311.75 6.18 0 -9 -3 656.18 12.03 0 -9 -4 231.56 5.58 0 -9 -5 281.59 6.76 0 -9 -6 32.16 2.01 0 -9 -7 25.92 1.92 0 -9 -8 35.66 2.36 0 -9 -9 22.48 1.98 0 -9 -10 35.16 2.69 0 9 11 10.44 1.65 0 -9 -11 10.84 1.66 0 -10 0 337.39 5.98 0 -10 -1 513.44 8.87 0 -10 -2 53.73 1.91 0 -10 -3 3.90 0.58 0 -10 -4 115.08 3.54 0 -10 -5 23.51 1.58 0 -10 -6 92.36 3.40 0 -10 -7 18.73 1.59 0 10 8 226.48 6.58 0 -10 -8 243.10 6.86 0 10 9 111.48 4.69 0 -10 -9 106.16 4.51 0 -10 -10 4.12 1.02 0 10 10 3.26 0.99 0 10 11 38.23 2.87 0 -10 -11 40.84 2.87 0 -11 0 0.05 0.14 0 -11 -1 92.57 2.33 0 -11 -2 2.28 0.39 0 -11 -3 254.66 5.49 0 -11 -4 164.77 4.36 0 -11 -5 63.77 2.61 0 -11 -6 63.09 2.72 0 -11 -7 4.55 0.84 0 -11 -8 5.04 0.97 0 -11 -9 19.04 1.82 0 -11 -10 13.48 1.56 0 -12 -4 76.45 2.59 0 -12 -5 4.01 0.67 0 -12 -6 9.12 1.01 0 -12 -7 14.04 1.35 0 -12 -8 11.68 1.38 0 -12 -9 1.60 0.60 0 -12 -10 42.16 2.78 1 0 -13 0.74 0.89 -1 0 13 0.50 0.85 1 0 -12 25.14 2.57 -1 0 12 22.15 2.46 1 0 -11 0.68 0.79 -1 0 11 0.21 0.57 1 0 -10 169.70 6.02 -1 0 10 170.80 6.14 1 0 -9 -0.08 0.47 -1 0 9 -0.22 0.57 -1 0 8 599.61 12.81 1 0 -8 574.92 12.32 -1 0 7 0.20 0.42 1 0 -7 0.03 0.35 -1 0 6 2.16 0.57 1 0 -6 0.57 0.39 -1 0 5 0.14 0.27 1 0 -5 -0.07 0.25 1 0 -4 2183.20 34.87 -1 0 4 2239.06 35.02 1 0 -3 1.76 0.33 1 0 -2 30.71 1.18 -1 0 -3 0.30 0.25 1 0 3 0.53 0.23 1 0 4 6238.40 96.24 -1 0 -4 6353.39 96.27 -1 0 -5 0.31 0.39 -1 0 -6 2221.27 36.76 -1 0 -7 0.26 0.52 1 0 8 202.78 6.65 -1 0 -8 193.99 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1537.36 29.73 4 -3 -9 358.44 10.03 4 3 -9 380.47 9.06 -4 -3 9 362.73 8.91 4 3 -8 1281.24 22.69 -4 -3 8 1281.45 22.69 4 3 -7 920.63 17.00 4 4 -15 13.85 2.09 4 4 -14 14.78 1.99 -4 -4 14 13.29 1.89 4 4 -13 255.63 8.06 -4 4 13 243.66 8.87 4 -4 -13 252.50 9.32 4 4 -12 2.01 0.89 -4 4 12 1.37 1.04 4 -4 -12 1.02 0.82 -4 -4 12 1.38 0.77 4 -4 -11 62.87 3.92 4 4 -11 58.13 3.19 -4 -4 11 58.47 3.23 -4 4 11 57.88 3.73 4 -4 -10 170.88 6.49 4 4 -10 171.33 5.70 4 4 -9 87.31 3.76 -4 -4 9 72.63 3.28 -4 -4 8 337.76 8.02 4 4 -8 334.96 7.87 4 4 -7 19.26 1.39 4 4 -6 203.31 5.10 4 4 -5 320.58 6.61 4 5 -15 20.14 2.30 -4 -5 15 19.36 2.21 4 5 -14 54.20 3.58 -4 -5 14 48.84 3.30 4 5 -13 5.73 1.19 -4 -5 13 5.52 1.16 4 -5 -13 4.93 1.42 -4 5 13 6.60 1.54 -4 5 12 37.74 3.12 4 5 -12 40.78 2.76 -4 -5 12 39.65 2.67 4 -5 -12 40.72 3.28 -4 -5 11 0.67 0.64 4 -5 -11 0.96 0.79 4 5 -11 0.93 0.61 4 5 -10 437.63 10.35 -4 -5 10 492.74 11.20 4 5 -9 0.22 0.44 -4 -5 9 0.19 0.42 4 5 -8 144.08 4.43 -4 -5 8 152.35 4.62 4 5 -7 16.38 1.22 4 5 -6 19.90 1.22 4 5 -5 3506.63 53.90 4 6 -15 139.63 5.86 -4 -6 15 132.51 5.68 4 6 -14 65.83 3.82 4 6 -13 47.27 3.04 -4 -6 13 45.07 2.92 4 -6 -13 50.47 3.90 -4 -6 12 38.42 2.59 4 -6 -12 38.37 3.20 -4 -6 11 4.32 1.22 4 6 -11 2.39 0.74 -4 -6 10 2.52 0.72 4 6 -10 1.97 0.64 -4 -6 9 330.17 7.62 4 6 -9 307.57 7.30 4 6 -8 315.20 7.13 -4 -6 8 348.52 7.54 4 6 -7 41.27 1.87 4 6 -6 938.68 15.75 4 6 -5 1502.14 23.65 4 6 -4 7.92 0.55 4 7 -15 17.25 2.02 -4 -7 15 17.27 1.97 -4 -7 14 0.67 0.60 4 7 -14 0.58 0.66 4 7 -13 47.64 2.91 -4 -7 13 52.03 3.15 -4 -7 12 136.88 5.98 4 7 -11 21.81 1.80 -4 -7 10 107.30 3.90 4 7 -10 115.70 4.01 4 7 -9 946.23 17.01 -4 -7 9 971.47 17.39 4 7 -6 0.84 0.28 4 7 -5 25.07 0.94 4 7 -1 202.82 3.85 4 7 0 270.08 5.22 4 7 1 183.53 4.21 4 7 2 103.91 3.18 4 7 3 395.22 8.44 4 7 4 78.93 3.16 4 7 5 1198.51 21.53 4 7 6 78.84 3.48 -4 -8 15 4.91 1.42 -4 -8 14 79.24 4.20 -4 -8 13 34.23 2.62 4 8 -12 13.72 1.53 -4 -8 12 15.73 1.57 -4 -8 11 42.50 2.37 4 8 -11 44.15 2.50 4 8 -10 42.71 2.28 -4 -8 10 45.85 2.31 -4 -8 9 80.85 2.90 4 8 -9 69.48 2.76 4 8 -8 5.45 0.70 4 8 -1 0.12 0.12 -4 -9 14 30.00 2.24 -4 -9 13 23.36 1.89 -4 -9 12 27.52 1.92 -4 -9 11 19.03 1.51 4 9 0 12.82 0.72 4 9 1 288.70 5.91 4 9 2 129.58 3.53 4 9 3 21.08 1.37 4 9 4 0.09 0.34 4 9 5 25.86 1.75 4 9 6 45.46 2.48 4 9 7 9.02 1.21 4 9 8 84.64 4.03 4 10 2 137.52 3.61 4 10 3 82.39 2.85 4 10 4 97.70 3.54 4 10 5 3.40 0.78 4 10 6 1.73 0.62 4 10 7 41.85 2.54 4 10 8 14.97 1.62 4 11 4 22.69 1.46 4 11 5 11.38 1.14 4 11 6 2.51 0.61 4 11 7 50.26 2.74 -5 0 14 445.93 13.06 5 0 -14 555.60 14.98 5 0 -13 -0.51 0.74 -5 0 13 0.06 0.71 -5 0 12 57.49 3.79 5 0 -12 54.64 3.68 -5 0 11 1.11 0.75 5 0 -11 0.70 0.70 5 0 -10 502.66 12.61 -5 -1 14 290.29 9.74 -5 1 14 296.14 10.13 5 1 -14 342.91 10.71 5 -1 -14 347.01 11.21 -5 1 13 1.57 1.00 5 1 -13 1.38 0.86 -5 -1 13 0.60 0.84 5 -1 -13 1.73 0.89 5 -1 -12 408.07 11.50 -5 1 12 414.00 11.52 5 1 -12 402.35 11.01 5 -1 -11 441.41 11.86 -5 1 11 414.78 11.06 -5 -1 11 409.99 11.00 -5 -1 10 0.92 0.62 5 1 -10 0.24 0.51 5 2 -15 0.56 0.71 5 2 -14 9.23 1.68 -5 2 14 8.65 1.90 5 -2 -14 10.34 1.92 5 2 -13 343.38 10.37 5 -2 -13 362.56 11.19 5 -2 -12 93.84 4.63 -5 -2 12 95.53 4.64 5 2 -12 103.99 4.89 -5 -2 10 611.86 13.37 5 2 -9 1512.46 27.42 5 3 -15 14.19 2.02 -5 -3 15 11.76 1.88 -5 -3 14 28.88 2.70 5 3 -14 29.41 2.77 -5 -3 13 210.99 7.33 -5 3 13 208.12 7.89 5 3 -13 211.09 7.39 5 -3 -13 216.84 8.46 -5 -3 12 11.31 1.58 5 3 -12 11.02 1.73 -5 -3 11 264.29 7.88 5 3 -11 249.88 7.71 5 3 -10 114.84 4.64 5 3 -9 138.40 4.90 5 3 -8 3379.29 54.48 5 4 -15 40.75 3.21 -5 -4 15 42.76 3.32 -5 -4 14 32.20 2.76 5 4 -14 34.81 2.81 -5 -4 13 100.64 4.72 5 4 -13 104.85 4.88 5 4 -12 0.37 0.55 -5 -4 12 0.78 0.68 5 4 -11 98.53 4.41 -5 -4 11 101.58 4.43 -5 -4 10 120.14 4.48 5 4 -10 122.80 4.65 5 4 -9 407.82 9.51 5 4 -8 531.78 11.03 5 4 -7 237.47 6.45 -5 -5 15 44.05 3.28 -5 -5 14 45.62 3.19 5 5 -14 42.61 3.04 -5 -5 13 263.66 8.01 5 5 -13 268.83 8.11 5 5 -12 3.25 0.89 -5 -5 12 5.24 1.07 5 5 -11 152.54 5.41 -5 -5 11 172.04 5.72 5 5 -10 247.12 7.16 5 5 -9 7.03 1.01 5 5 -8 654.87 12.70 5 5 -6 206.60 5.16 -5 -6 15 7.13 1.37 5 6 -15 7.18 1.31 5 6 -14 1.63 0.76 5 6 -13 270.06 7.86 -5 -6 13 298.25 8.28 5 6 -12 184.16 5.90 -5 -6 12 186.39 6.15 -5 -6 11 0.85 0.57 5 6 -10 106.50 3.99 5 6 -9 89.59 3.39 5 6 -8 31.60 1.79 5 6 -7 33.29 1.67 5 6 -6 21.51 1.27 5 7 -15 2.62 0.90 -5 -7 15 2.69 0.90 -5 -7 14 5.64 1.11 5 7 -14 4.49 1.06 -5 -7 13 0.95 0.63 5 7 -13 0.45 0.47 5 7 -12 5.44 1.00 -5 -7 12 6.97 1.14 5 7 -11 100.21 3.78 5 7 -10 98.67 3.52 5 7 -9 429.64 8.79 5 7 -5 498.89 8.62 5 8 -15 26.99 2.32 -5 -8 15 28.43 2.39 -5 -8 14 2.61 0.79 5 8 -14 3.32 0.84 5 8 -13 11.97 1.39 -5 -8 13 13.27 1.48 5 8 -12 177.88 5.46 5 8 -11 196.78 5.56 5 8 -10 6.93 0.88 5 8 -9 -0.02 0.30 5 8 -8 35.12 1.59 5 8 -7 74.23 2.22 5 8 -6 42.45 1.37 5 8 -5 627.52 9.92 5 8 -2 6.11 0.40 5 8 -1 384.07 6.78 5 8 0 265.57 5.30 -5 -9 14 8.57 1.20 5 9 -1 359.67 6.16 5 9 0 202.40 4.17 5 9 1 5.04 0.58 5 9 2 180.57 4.54 5 9 3 1.10 0.41 5 9 4 2.86 0.65 5 10 1 246.34 5.21 5 10 2 21.98 1.31 5 10 3 13.24 1.13 5 10 4 10.07 1.02 6 0 -14 194.09 7.88 -6 -1 14 5.35 1.38 6 1 -13 152.80 6.55 6 2 -15 36.20 3.33 -6 -2 15 38.68 3.32 6 2 -14 3.12 1.13 6 2 -13 191.77 7.24 6 2 -12 0.93 0.72 6 3 -15 12.64 1.95 -6 -3 15 12.71 1.92 6 3 -14 122.21 5.87 -6 -3 14 110.44 5.30 6 3 -13 1.42 0.77 6 3 -12 13.87 1.80 6 3 -11 348.15 9.85 6 4 -15 2.40 1.03 -6 -4 15 3.16 1.08 -6 -4 14 89.75 4.51 6 4 -14 86.56 4.56 6 4 -13 249.91 8.43 6 4 -12 6.31 1.21 6 4 -11 3.57 0.91 6 4 -10 191.76 6.29 -6 -5 15 35.25 2.86 6 5 -15 30.49 2.66 6 5 -13 0.15 0.55 6 5 -11 1461.86 26.38 6 5 -10 47.99 2.72 6 5 -9 62.40 2.94 6 6 -15 25.38 2.38 -6 -6 15 27.88 2.39 6 6 -14 122.30 5.30 6 6 -13 7.84 1.29 6 6 -12 2.51 0.75 6 6 -9 356.01 8.12 6 7 -16 1.78 0.84 6 7 -15 3.67 1.03 6 7 -14 0.76 0.59 6 7 -13 14.98 1.56 6 7 -12 6.55 1.05 6 7 -11 12.98 1.33 6 7 -10 27.26 1.78 6 7 -9 23.89 1.60 6 7 -8 1.49 0.44 6 7 -7 279.77 6.09 6 8 -15 7.33 1.26 6 8 -14 4.54 0.97 6 8 -13 1.47 0.65 6 8 -12 38.24 2.27 6 8 -11 34.64 2.02 6 8 -10 73.04 2.92 6 8 -9 128.39 3.71 6 8 -8 60.08 2.18 6 8 -7 348.16 6.75 6 8 -6 302.02 5.70 6 8 -5 66.14 1.84 6 10 -1 0.90 0.21 6 10 0 22.50 1.00 7 3 -15 2.99 1.19 7 4 -15 0.39 0.74 7 4 -14 160.30 6.57 7 4 -13 15.17 1.92 7 5 -15 1.31 0.78 7 5 -13 115.34 5.07 7 5 -12 68.26 3.67 7 6 -16 1.42 0.87 7 6 -15 9.31 1.50 7 6 -14 24.49 2.17 7 6 -13 11.09 1.51 7 6 -12 37.90 2.57 7 6 -11 20.77 1.82 7 7 -16 2.88 0.89 7 7 -15 69.78 3.67 7 7 -14 38.17 2.55 7 7 -13 42.24 2.65 7 7 -12 108.66 4.23 7 7 -11 62.42 3.01 7 7 -10 53.88 2.58 7 7 -9 12.43 1.22 7 8 -14 8.03 1.16 7 8 -13 14.44 1.43 7 8 -12 1.66 0.57 7 8 -11 18.18 1.48 7 8 -10 118.77 3.83 7 8 -9 42.23 1.97 7 9 -10 111.69 3.47 7 9 -8 2.16 0.40 7 9 -7 556.65 9.62 7 9 -6 8.47 0.53 0 0 0 0.00 0.00 TITL csi4_0118 in P2(1)/c REM P2(1)/c (#14 in standard setting) CELL 0.41077 9.617082 8.588868 10.472571 90.0000 115.8097 90.0000 ZERR 4.00 0.001317 0.000164 0.000395 0.0000 0.0097 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 96959 _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 1.830 _oxdiff_exptl_absorpt_empirical_full_min 0.702 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 0.38716(10) 0.71480(4) 0.39595(4) 0.0274(4) Uani 1 1 d . . . . . Cs1 Cs 0.77851(11) 0.87947(4) 0.69126(4) 0.0311(4) Uani 1 1 d . . . . . I1 I 0.56387(12) 0.91154(5) 0.30974(4) 0.0301(4) Uani 1 1 d . . . . . I3 I 0.17398(11) 0.50188(4) 0.45203(4) 0.0296(4) Uani 1 1 d . . . . . I4 I 1.05219(11) 0.64871(4) 0.99876(4) 0.0300(4) 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 0.0302(11) 0.0271(2) 0.02646(19) -0.00160(9) 0.0139(3) 0.00165(19) Cs1 0.0353(11) 0.0314(2) 0.0265(2) 0.00199(9) 0.0134(3) 0.0028(2) I1 0.0289(13) 0.0358(2) 0.0282(2) 0.00173(11) 0.0148(4) -0.0021(2) I3 0.0301(11) 0.0259(2) 0.0350(2) 0.00250(10) 0.0163(4) -0.0008(2) I4 0.0299(12) 0.0278(2) 0.0320(2) 0.00211(10) 0.0131(4) 0.0044(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source I I -2.2298 0.6770 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cs Cs -1.8030 0.7961 '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 90.962(19) 3_676 . ? I1 I2 Cs1 62.14(2) . . ? I1 I2 Cs1 67.52(2) . 3_676 ? I1 I2 I3 173.35(3) . . ? I3 I2 Cs1 111.03(3) . 3_676 ? I3 I2 Cs1 124.500(16) . . ? I2 Cs1 I2 89.038(19) 3_676 . ? I2 Cs1 Cs1 45.789(13) 3_676 3_676 ? I2 Cs1 Cs1 43.249(15) . 3_676 ? I2 Cs1 I1 117.18(3) 3_676 4_576 ? I2 Cs1 I4 103.735(17) 3_676 4_575 ? I2 Cs1 I4 101.395(17) . 4_575 ? I2 Cs1 I4 63.175(17) 3_676 2_756 ? I1 Cs1 I2 43.871(16) 3_676 3_676 ? I1 Cs1 I2 71.646(13) . 3_676 ? I1 Cs1 I2 63.233(18) 4_576 . ? I1 Cs1 I2 68.44(2) 3_676 . ? I1 Cs1 I2 43.300(18) . . ? I1 Cs1 Cs1 40.765(14) 3_676 3_676 ? I1 Cs1 Cs1 42.481(17) . 3_676 ? I1 Cs1 Cs1 89.43(3) 4_576 3_676 ? I1 Cs1 I1 106.39(3) . 4_576 ? I1 Cs1 I1 83.25(2) . 3_676 ? I1 Cs1 I1 73.304(18) 3_676 4_576 ? I1 Cs1 I3 134.15(3) . 4_676 ? I1 Cs1 I3 74.490(13) . 3_666 ? I1 Cs1 I3 148.19(3) . 2_656 ? I1 Cs1 I4 134.925(15) 4_576 4_575 ? I1 Cs1 I4 169.381(17) 4_576 2_756 ? I1 Cs1 I4 143.741(14) 3_676 4_575 ? I1 Cs1 I4 106.269(17) 3_676 2_756 ? I1 Cs1 I4 68.21(2) . 4_575 ? I1 Cs1 I4 147.549(19) . . ? I1 Cs1 I4 63.234(18) . 2_756 ? I3 Cs1 I2 123.18(3) 2_656 . ? I3 Cs1 I2 96.507(18) 4_676 3_676 ? I3 Cs1 I2 146.084(14) 3_666 3_676 ? I3 Cs1 I2 172.48(2) 4_676 . ? I3 Cs1 I2 80.566(14) 2_656 3_676 ? I3 Cs1 I2 67.081(19) 3_666 . ? I3 Cs1 Cs1 106.26(3) 2_656 3_676 ? I3 Cs1 Cs1 106.83(2) 3_666 3_676 ? I3 Cs1 Cs1 142.033(16) 4_676 3_676 ? I3 Cs1 I1 119.069(17) 4_676 3_676 ? I3 Cs1 I1 74.344(17) 3_666 4_576 ? I3 Cs1 I1 65.80(2) 2_656 3_676 ? I3 Cs1 I1 72.686(16) 2_656 4_576 ? I3 Cs1 I1 133.18(3) 3_666 3_676 ? I3 Cs1 I1 117.962(16) 4_676 4_576 ? I3 Cs1 I3 63.03(3) 2_656 4_676 ? I3 Cs1 I3 132.345(13) 2_656 3_666 ? I3 Cs1 I3 105.74(2) 3_666 4_676 ? I3 Cs1 I4 135.39(3) 2_656 4_575 ? I3 Cs1 I4 71.82(2) 4_676 2_756 ? I3 Cs1 I4 99.62(2) 3_666 2_756 ? I3 Cs1 I4 117.142(18) 2_656 2_756 ? I3 Cs1 I4 63.206(15) 2_656 . ? I3 Cs1 I4 60.932(18) 3_666 4_575 ? I3 Cs1 I4 73.425(14) 3_666 . ? I3 Cs1 I4 72.39(2) 4_676 4_575 ? I4 Cs1 I2 140.007(13) . 3_676 ? I4 Cs1 I2 106.503(15) 2_756 . ? I4 Cs1 I2 124.115(17) . . ? I4 Cs1 Cs1 107.718(16) 4_575 3_676 ? I4 Cs1 Cs1 83.939(16) 2_756 3_676 ? I4 Cs1 Cs1 157.98(3) . 3_676 ? I4 Cs1 I1 123.183(19) . 3_676 ? I4 Cs1 I1 69.22(2) . 4_576 ? I4 Cs1 I3 53.160(18) . 4_676 ? I4 Cs1 I4 91.81(3) . 4_575 ? I4 Cs1 I4 117.97(3) . 2_756 ? I4 Cs1 I4 41.223(16) 2_756 4_575 ? I2 I1 Cs1 68.61(3) . 3_676 ? I2 I1 Cs1 101.595(19) . 4_575 ? I2 I1 Cs1 74.56(2) . . ? Cs1 I1 Cs1 100.46(3) . 4_575 ? Cs1 I1 Cs1 96.75(2) . 3_676 ? Cs1 I1 Cs1 157.10(2) 3_676 4_575 ? I2 I3 Cs1 125.19(3) . 2_646 ? I2 I3 Cs1 104.88(2) . 4_475 ? I2 I3 Cs1 104.16(3) . 3_666 ? Cs1 I3 Cs1 116.97(3) 2_646 4_475 ? Cs1 I3 Cs1 100.018(10) 2_646 3_666 ? Cs1 I3 Cs1 102.17(2) 3_666 4_475 ? Cs1 I4 Cs1 138.778(16) 2_746 4_576 ? Cs1 I4 Cs1 95.55(3) . 4_576 ? Cs1 I4 Cs1 99.894(15) . 2_746 ? I4 I4 Cs1 67.16(3) 3_767 4_576 ? I4 I4 Cs1 112.30(4) 3_767 . ? I4 I4 Cs1 71.62(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 3.7748(6) 3_676 ? I2 Cs1 3.9489(12) . ? I2 I1 2.8097(10) . ? I2 I3 2.9901(10) . ? Cs1 Cs1 5.5085(17) 3_676 ? Cs1 I1 3.7462(13) 3_676 ? Cs1 I1 3.6220(7) . ? Cs1 I1 3.7786(10) 4_576 ? Cs1 I3 3.7306(13) 4_676 ? Cs1 I3 3.7129(6) 3_666 ? Cs1 I3 3.7126(5) 2_656 ? Cs1 I4 3.9587(12) 4_575 ? Cs1 I4 3.7210(8) . ? Cs1 I4 3.8444(9) 2_756 ? I4 I4 2.7490(11) 3_767 ?