#------------------------------------------------------------------------------ #$Date: 2025-03-08 05:03:09 +0200 (Sat, 08 Mar 2025) $ #$Revision: 298343 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/27/2312781.hkl $ #------------------------------------------------------------------------------ # # 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_2312781 _cell_angle_alpha 110.481 _cell_angle_beta 92.729 _cell_angle_gamma 94.387 _cell_length_a 4.0273 _cell_length_b 10.8796 _cell_length_c 12.3274 _exptl_crystal_F_000 298.08 _reflns_d_resolution_high 0.7478 _cod_data_source_file jx3092C6I2CL4_C6ICl5_BPE_290and210_210sup3.hkl _cod_data_source_block C6I2CL4_C6ICl5_BPE_290and210_210 _shelx_title ' gro24_05_210_a.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 183.98 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 0 0 254.82 266.94 5.10 o 2 0 0 2753.17 2644.04 28.63 o 3 0 0 766.39 765.03 15.22 o 4 0 0 136.84 142.92 9.02 o 5 0 0 126.55 127.15 16.16 o -5 1 0 152.11 164.13 12.15 o -4 1 0 1179.38 1152.94 22.05 o -3 1 0 1672.72 1599.85 23.35 o -2 1 0 193.15 209.70 6.29 o -1 1 0 1633.40 1698.13 31.67 o 0 1 0 317.57 292.25 8.95 o 1 1 0 4420.36 4314.16 378.63 o 2 1 0 397.99 407.08 8.37 o 3 1 0 499.85 500.26 12.32 o 4 1 0 892.27 904.72 20.70 o 5 1 0 12.89 13.45 4.69 o -5 2 0 184.01 176.75 12.82 o -4 2 0 361.76 373.04 13.40 o -3 2 0 207.06 237.40 9.76 o -2 2 0 1643.93 1658.85 19.75 o -1 2 0 94.17 105.25 3.42 o 0 2 0 4963.52 4644.62 98.65 o 1 2 0 3432.11 3023.29 161.30 o 2 2 0 239.99 233.73 6.96 o 3 2 0 2107.01 2041.01 27.93 o 4 2 0 51.65 40.39 9.81 o 5 2 0 257.79 290.88 27.22 o -5 3 0 155.41 140.75 13.08 o -4 3 0 108.55 122.18 8.48 o -3 3 0 2906.03 2877.55 33.45 o -2 3 0 2178.71 2133.77 25.14 o -1 3 0 4421.04 4115.16 207.91 o 0 3 0 6989.64 6658.72 548.55 o 1 3 0 898.89 883.89 12.44 o 2 3 0 3262.76 3324.01 35.62 o 3 3 0 216.76 216.71 10.03 o 4 3 0 699.79 682.77 20.00 o 5 3 0 31.09 40.69 10.42 o -5 4 0 42.05 44.35 9.21 o -4 4 0 710.76 672.44 19.33 o -3 4 0 8.33 11.87 2.69 o -2 4 0 2506.32 2510.43 26.25 o -1 4 0 1849.96 1960.57 19.15 o 0 4 0 6787.67 6753.09 352.98 o 1 4 0 3377.31 3444.69 46.89 o 2 4 0 698.83 716.32 12.92 o 3 4 0 934.86 880.40 18.03 o 4 4 0 297.79 310.06 13.22 o -5 5 0 475.63 475.35 26.59 o -4 5 0 103.62 114.44 8.58 o -3 5 0 1436.20 1386.47 25.03 o -2 5 0 666.44 665.74 11.80 o -1 5 0 1755.45 1827.99 19.32 o 0 5 0 2074.72 2113.83 22.13 o 1 5 0 720.99 715.93 13.01 o 2 5 0 482.91 466.41 11.45 o 3 5 0 77.97 81.19 6.63 o 4 5 0 187.79 184.57 11.34 o -5 6 0 0.91 6.56 6.08 o -4 6 0 166.79 179.05 9.52 o -3 6 0 1035.78 1078.28 21.02 o -2 6 0 120.86 127.38 6.35 o -1 6 0 2508.71 2567.97 27.07 o 0 6 0 164.73 211.48 7.57 o 1 6 0 3429.75 3422.01 37.93 o 2 6 0 576.77 549.85 13.21 o 3 6 0 977.31 956.38 21.67 o 4 6 0 378.24 371.61 20.18 o -4 7 0 100.51 98.72 7.18 o -3 7 0 699.41 641.55 17.14 o -2 7 0 2042.95 2036.22 25.38 o -1 7 0 352.38 339.09 8.83 o 0 7 0 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177.66 153.08 22.46 o -2 12 0 255.52 251.05 16.94 o -1 12 0 8.83 8.16 2.84 o 0 12 0 502.07 498.08 18.32 o 1 12 0 39.23 40.54 11.62 o 2 12 0 80.52 38.18 19.09 o -2 13 0 3.06 6.54 5.01 o -1 13 0 279.86 231.55 26.36 o 0 13 0 24.94 18.88 5.60 o -1 -13 1 316.72 274.75 23.34 o 0 -13 1 786.33 766.33 34.80 o 1 -13 1 12.11 18.66 5.46 o 2 -13 1 243.27 216.48 22.29 o -2 -12 1 33.14 28.85 12.26 o -1 -12 1 131.34 104.55 12.53 o 0 -12 1 13.09 17.57 3.47 o 1 -12 1 333.58 332.91 15.41 o 2 -12 1 22.02 24.14 7.12 o 3 -12 1 120.36 96.73 14.11 o -2 -11 1 148.20 132.64 12.78 o -1 -11 1 15.09 17.32 3.77 o 0 -11 1 727.88 717.49 16.24 o 1 -11 1 727.91 695.49 16.01 o 2 -11 1 222.24 221.43 11.86 o 3 -11 1 476.36 431.44 26.07 o -3 -10 1 650.25 609.17 34.36 o -2 -10 1 16.34 14.03 4.31 o -1 -10 1 846.42 830.18 23.62 o 0 -10 1 141.68 147.65 9.04 o 1 -10 1 458.13 500.25 14.78 o 2 -10 1 580.85 561.27 16.29 o 3 -10 1 155.62 162.29 9.51 o -3 -9 1 9.48 12.71 4.87 o -2 -9 1 1002.90 1012.36 24.77 o -1 -9 1 0.34 0.39 2.29 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19.60 o 1 -13 2 861.74 903.24 43.38 o 2 -13 2 6.93 12.37 5.35 o -2 -12 2 225.55 192.68 23.16 o -1 -12 2 29.43 44.04 6.14 o 0 -12 2 243.24 241.91 11.21 o 1 -12 2 0.01 6.29 2.29 o 2 -12 2 198.51 198.58 17.97 o 3 -12 2 28.81 26.27 8.92 o -3 -11 2 8.06 5.73 6.55 o -2 -11 2 65.31 77.42 10.03 o -1 -11 2 198.29 199.28 11.07 o 0 -11 2 16.13 5.49 2.61 o 1 -11 2 812.97 783.17 16.81 o 2 -11 2 565.64 557.17 16.30 o 3 -11 2 240.79 226.25 18.86 o -3 -10 2 26.81 35.92 6.53 o -2 -10 2 985.89 944.32 21.12 o -1 -10 2 193.64 191.21 11.12 o 0 -10 2 1791.80 1769.96 27.55 o 1 -10 2 191.34 213.05 10.28 o 2 -10 2 401.03 418.53 15.56 o 3 -10 2 350.54 340.27 14.04 o 4 -10 2 47.35 51.18 10.42 o -3 -9 2 273.98 271.31 17.03 o -2 -9 2 19.22 27.71 5.34 o -1 -9 2 1001.65 992.90 19.32 o 0 -9 2 10.25 10.35 2.78 o 1 -9 2 944.14 937.94 18.61 o 2 -9 2 296.47 313.59 12.64 o 3 -9 2 122.96 131.65 9.00 o 4 -9 2 454.59 436.87 25.85 o -4 -8 2 88.50 94.16 11.51 o -3 -8 2 152.31 158.02 10.99 o -2 -8 2 1287.91 1248.02 23.78 o -1 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280.01 28.49 o -5 -4 2 1.26 16.66 6.08 o -4 -4 2 58.08 62.64 5.97 o -3 -4 2 324.57 343.69 10.69 o -2 -4 2 375.36 377.54 9.17 o -1 -4 2 4090.65 4104.82 111.94 o 0 -4 2 1136.71 1136.72 14.93 o 1 -4 2 6254.29 5649.80 350.97 o 2 -4 2 3565.33 3527.07 39.64 o 3 -4 2 647.17 637.10 13.99 o 4 -4 2 1113.84 1095.56 22.52 o 5 -4 2 0.14 11.45 6.58 o -5 -3 2 162.20 178.05 14.61 o -4 -3 2 708.72 720.83 19.30 o -3 -3 2 258.78 266.39 9.66 o -2 -3 2 5122.35 5038.06 104.18 o -1 -3 2 743.71 751.98 10.42 o 0 -3 2 4948.11 4713.72 434.64 o 1 -3 2 1629.55 1600.34 16.97 o 2 -3 2 1626.98 1620.90 20.21 o 3 -3 2 886.61 868.36 16.09 o 4 -3 2 263.12 304.76 14.40 o 5 -3 2 312.01 320.29 19.56 o -5 -2 2 276.35 286.83 16.18 o -4 -2 2 273.15 267.27 17.72 o -3 -2 2 1535.84 1542.28 22.39 o -2 -2 2 31.10 42.04 3.67 o -1 -2 2 8238.94 7990.28 641.14 o 0 -2 2 28.24 34.06 1.59 o 1 -2 2 4286.70 4167.26 226.91 o 2 -2 2 987.85 966.79 14.35 o 3 -2 2 80.39 97.84 6.67 o 4 -2 2 634.43 619.82 17.48 o 5 -2 2 113.68 123.70 15.06 o -5 -1 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