#------------------------------------------------------------------------------ #$Date: 2025-03-08 05:03:09 +0200 (Sat, 08 Mar 2025) $ #$Revision: 298343 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/27/2312780.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_2312780 _cell_angle_alpha 110.804 _cell_angle_beta 92.660 _cell_angle_gamma 94.651 _cell_length_a 4.0677 _cell_length_b 10.9099 _cell_length_c 12.3916 _exptl_crystal_F_000 297.72 _reflns_d_resolution_high 0.7482 _cod_data_source_file jx3092C6I2CL4_C6ICl5_BPE_290and210_290sup2.hkl _cod_data_source_block C6I2CL4_C6ICl5_BPE_290and210_290 _shelx_title ' gro24_05_290_a.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 182.13 _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 0 234.40 251.09 4.31 o 2 0 0 2342.72 2257.96 23.00 o 3 0 0 484.57 475.15 12.93 o 4 0 0 163.90 180.11 9.17 o 5 0 0 72.10 64.82 7.46 o -5 1 0 82.71 92.14 9.43 o -4 1 0 618.95 621.11 14.08 o -3 1 0 1332.44 1312.84 18.34 o -2 1 0 145.25 172.54 5.29 o -1 1 0 1613.72 1731.76 57.01 o 0 1 0 356.90 329.85 7.08 o 1 1 0 4688.21 4505.86 197.38 o 2 1 0 354.36 354.70 7.05 o 3 1 0 516.10 534.29 12.20 o 4 1 0 524.52 516.84 14.24 o 5 1 0 1.15 9.34 4.16 o -5 2 0 75.01 66.35 7.03 o -4 2 0 340.40 369.28 11.41 o -3 2 0 64.88 71.72 6.16 o -2 2 0 1391.72 1428.35 16.73 o -1 2 0 58.56 75.45 2.96 o 0 2 0 4892.82 4499.13 306.52 o 1 2 0 3030.08 2728.43 454.55 o 2 2 0 254.89 236.31 5.88 o 3 2 0 1274.41 1256.17 20.59 o 4 2 0 3.79 9.25 3.35 o 5 2 0 132.86 137.08 13.23 o -5 3 0 104.05 105.39 8.99 o -4 3 0 49.35 48.03 5.44 o -3 3 0 2224.50 2245.64 27.96 o -2 3 0 1956.10 1939.84 22.33 o -1 3 0 4216.45 4261.69 263.50 o 0 3 0 6476.03 5865.80 342.89 o 1 3 0 981.63 962.16 11.72 o 2 3 0 2581.23 2592.47 26.64 o 3 3 0 190.32 218.72 8.70 o 4 3 0 447.62 432.13 15.44 o 5 3 0 9.11 8.62 8.08 o -5 4 0 12.73 18.07 5.58 o -4 4 0 508.15 482.13 13.86 o -3 4 0 25.25 25.62 3.50 o -2 4 0 2037.59 2039.82 21.40 o -1 4 0 1725.19 1827.41 18.07 o 0 4 0 6420.13 6096.98 155.57 o 1 4 0 3114.77 3135.44 66.26 o 2 4 0 582.19 608.82 10.67 o 3 4 0 640.36 630.05 13.62 o 4 4 0 92.86 110.00 7.25 o -5 5 0 218.38 196.71 22.59 o -4 5 0 21.01 22.69 4.04 o -3 5 0 951.79 894.83 15.76 o -2 5 0 591.26 584.32 9.98 o -1 5 0 1546.69 1596.89 16.50 o 0 5 0 1706.80 1716.99 18.90 o 1 5 0 466.43 443.91 9.06 o 2 5 0 380.96 375.98 9.16 o 3 5 0 12.79 16.08 3.52 o 4 5 0 138.15 133.21 8.22 o -5 6 0 0.30 4.99 4.87 o -4 6 0 136.19 130.23 7.48 o -3 6 0 818.19 849.09 15.53 o -2 6 0 96.58 109.24 5.34 o -1 6 0 2129.37 2168.80 22.57 o 0 6 0 188.72 203.11 5.56 o 1 6 0 2854.89 2830.06 31.31 o 2 6 0 405.77 385.16 9.92 o 3 6 0 526.56 535.89 15.40 o 4 6 0 141.65 136.08 10.43 o -4 7 0 77.74 76.80 7.20 o -3 7 0 368.81 343.80 10.28 o -2 7 0 1539.37 1548.48 19.81 o -1 7 0 274.16 263.23 7.35 o 0 7 0 4211.85 4265.62 41.05 o 1 7 0 420.52 409.28 11.05 o 2 7 0 382.68 358.82 10.80 o 3 7 0 116.15 116.10 8.01 o 4 7 0 32.49 33.19 7.16 o -4 8 0 142.42 123.91 10.20 o -3 8 0 589.05 574.94 14.70 o -2 8 0 0.96 1.43 1.99 o -1 8 0 327.38 309.21 8.11 o 0 8 0 41.32 43.00 3.83 o 1 8 0 1327.73 1269.37 27.43 o 2 8 0 27.12 20.63 4.40 o 3 8 0 8.31 8.88 3.01 o 4 8 0 135.44 92.55 14.01 o -4 9 0 108.34 102.57 9.68 o -3 9 0 41.83 38.14 4.42 o -2 9 0 443.92 412.70 13.63 o -1 9 0 501.33 481.73 11.22 o 0 9 0 580.58 589.89 12.47 o 1 9 0 718.69 696.92 16.38 o 2 9 0 24.14 24.22 4.38 o 3 9 0 196.89 191.31 16.50 o -4 10 0 0.45 9.20 8.08 o -3 10 0 526.85 508.23 22.22 o -2 10 0 187.93 204.20 13.97 o -1 10 0 447.76 450.75 13.19 o 0 10 0 361.18 376.33 11.74 o 1 10 0 109.93 117.80 7.07 o 2 10 0 147.28 138.44 9.33 o 3 10 0 0.90 -1.04 5.47 o -3 11 0 2.51 6.00 3.57 o -2 11 0 345.39 347.66 12.10 o -1 11 0 127.88 113.03 7.40 o 0 11 0 348.01 372.42 13.82 o 1 11 0 339.29 339.76 12.69 o 2 11 0 0.24 2.94 4.10 o -3 12 0 89.59 51.44 12.27 o -2 12 0 135.50 121.09 10.29 o -1 12 0 5.65 3.19 2.25 o 0 12 0 257.74 240.97 13.60 o 1 12 0 6.36 8.97 5.81 o 2 12 0 43.41 41.53 18.95 o -2 13 0 1.79 0.28 3.90 o -1 13 0 133.06 136.55 15.48 o 0 13 0 13.10 12.31 5.37 o -1 -13 1 145.10 159.07 15.29 o 0 -13 1 362.26 338.54 20.26 o 1 -13 1 5.58 5.99 3.97 o 2 -13 1 113.20 88.06 11.49 o -2 -12 1 10.66 18.57 9.48 o -1 -12 1 77.24 73.90 9.41 o 0 -12 1 1.38 3.89 2.42 o 1 -12 1 201.69 208.31 9.72 o 2 -12 1 10.29 14.05 4.73 o 3 -12 1 66.61 56.57 10.43 o -2 -11 1 67.70 73.75 10.28 o -1 -11 1 7.39 10.87 3.08 o 0 -11 1 446.93 473.54 11.87 o 1 -11 1 411.66 405.12 11.01 o 2 -11 1 157.89 150.99 8.86 o 3 -11 1 213.69 194.69 15.84 o -3 -10 1 266.33 240.13 17.74 o -2 -10 1 9.25 5.62 3.03 o -1 -10 1 534.99 536.36 15.77 o 0 -10 1 86.18 103.32 7.16 o 1 -10 1 289.93 306.91 11.14 o 2 -10 1 352.49 339.84 12.19 o 3 -10 1 99.14 109.52 7.63 o 4 -10 1 224.87 221.22 18.99 o -3 -9 1 16.05 24.01 6.29 o -2 -9 1 507.16 479.55 14.07 o -1 -9 1 0.95 -0.96 1.98 o 0 -9 1 706.81 712.78 13.74 o 1 -9 1 507.00 479.26 11.03 o 2 -9 1 286.77 287.43 11.91 o 3 -9 1 429.79 420.52 12.67 o 4 -9 1 11.71 13.31 4.12 o -4 -8 1 11.57 12.29 11.84 o -3 -8 1 399.50 407.01 13.12 o -2 -8 1 40.98 41.34 5.40 o -1 -8 1 262.39 277.42 9.17 o 0 -8 1 1351.89 1351.99 18.86 o 1 -8 1 183.54 188.80 7.40 o 2 -8 1 272.94 293.39 9.44 o 3 -8 1 6.71 5.07 2.66 o 4 -8 1 242.17 236.05 14.27 o -4 -7 1 83.61 84.88 9.17 o -3 -7 1 185.36 193.30 10.78 o -2 -7 1 179.61 164.46 8.55 o -1 -7 1 989.17 979.16 15.07 o 0 -7 1 783.94 776.55 12.00 o 1 -7 1 4028.82 4006.41 36.91 o 2 -7 1 84.80 97.51 5.64 o 3 -7 1 979.88 1007.18 18.33 o 4 -7 1 123.48 120.09 7.26 o -4 -6 1 48.18 58.51 8.11 o -3 -6 1 524.90 538.54 13.21 o -2 -6 1 1107.46 1069.67 18.23 o -1 -6 1 1200.55 1170.92 15.83 o 0 -6 1 3673.90 3676.24 55.18 o 1 -6 1 133.77 156.45 5.74 o 2 -6 1 694.31 713.41 11.65 o 3 -6 1 317.76 303.96 9.66 o 4 -6 1 367.11 377.27 12.61 o 5 -6 1 52.69 39.28 9.71 o -4 -5 1 197.32 201.46 9.85 o -3 -5 1 463.52 456.53 13.34 o -2 -5 1 5.09 8.52 2.25 o -1 -5 1 760.84 784.49 11.49 o 0 -5 1 1269.45 1328.58 15.41 o 1 -5 1 1033.45 1072.81 12.37 o 2 -5 1 753.40 773.64 11.69 o 3 -5 1 266.31 284.12 9.00 o 4 -5 1 414.26 422.57 11.96 o 5 -5 1 0.43 1.94 4.08 o -5 -4 1 18.83 22.22 8.46 o -4 -4 1 152.65 154.33 9.06 o -3 -4 1 245.33 270.20 10.15 o -2 -4 1 1630.10 1625.56 19.41 o -1 -4 1 958.62 967.04 13.60 o 0 -4 1 5594.79 5221.18 347.56 o 1 -4 1 5531.57 5728.28 427.97 o 2 -4 1 936.38 935.19 12.67 o 3 -4 1 1437.06 1400.69 20.72 o 4 -4 1 17.66 21.70 4.22 o 5 -4 1 142.03 134.56 12.31 o -5 -3 1 130.71 167.15 19.50 o -4 -3 1 23.70 27.00 4.45 o -3 -3 1 1792.96 1752.61 23.98 o -2 -3 1 351.92 340.99 7.77 o -1 -3 1 3559.93 3473.04 201.41 o 0 -3 1 1935.50 1907.59 40.03 o 1 -3 1 4384.86 4030.05 829.97 o 2 -3 1 1847.55 1910.57 21.02 o 3 -3 1 720.51 726.98 14.75 o 4 -3 1 711.66 708.32 16.87 o 5 -3 1 21.65 27.64 8.29 o -5 -2 1 49.54 49.10 7.01 o -4 -2 1 488.89 468.76 13.76 o -3 -2 1 27.55 35.81 3.93 o -2 -2 1 3711.76 3710.32 54.22 o -1 -2 1 218.55 213.88 4.53 o 0 -2 1 2512.50 2391.93 174.12 o 1 -2 1 2766.66 2657.54 192.52 o 2 -2 1 62.95 81.63 4.13 o 3 -2 1 919.27 910.84 15.90 o 4 -2 1 48.94 62.32 6.27 o 5 -2 1 122.32 114.15 11.49 o -5 -1 1 56.88 58.03 7.81 o -4 -1 1 2.52 0.87 2.98 o -3 -1 1 1195.06 1186.85 20.00 o -2 -1 1 3247.03 3224.04 76.15 o -1 -1 1 3220.98 2863.60 423.40 o 0 -1 1 5649.85 5776.87 263.52 o 1 -1 1 1400.79 1376.64 25.03 o 2 -1 1 2179.73 2193.04 22.74 o 3 -1 1 20.05 19.81 3.08 o 4 -1 1 490.99 524.96 14.40 o 5 -1 1 110.52 114.06 12.36 o -5 0 1 22.00 26.82 5.15 o -4 0 1 215.79 230.39 11.54 o -3 0 1 688.24 666.93 12.24 o -2 0 1 1475.29 1520.60 17.15 o -1 0 1 957.01 975.85 11.96 o 1 0 1 33170.84 39421.20 1344.81 o 2 0 1 1075.30 1068.86 13.73 o 3 0 1 1565.35 1581.15 22.13 o 4 0 1 168.83 191.87 14.64 o 5 0 1 35.47 39.61 8.02 o -5 1 1 209.42 209.27 13.09 o -4 1 1 245.58 270.32 11.06 o -3 1 1 2006.32 1988.42 23.98 o -2 1 1 4018.76 3979.50 86.32 o -1 1 1 1800.46 1714.60 239.77 o 0 1 1 902.82 883.91 41.88 o 1 1 1 78.75 90.28 2.99 o 2 1 1 1608.16 1647.13 18.54 o 3 1 1 183.78 196.17 8.48 o 4 1 1 123.04 114.48 12.50 o 5 1 1 146.06 136.29 11.75 o -5 2 1 38.65 42.18 6.07 o -4 2 1 215.39 222.03 12.27 o -3 2 1 879.00 887.93 16.47 o -2 2 1 8.35 8.92 1.88 o -1 2 1 1715.35 1788.53 27.49 o 0 2 1 23.95 29.88 1.69 o 1 2 1 2592.76 2752.54 81.95 o 2 2 1 2215.85 2193.60 23.30 o 3 2 1 237.97 259.09 8.99 o 4 2 1 557.09 555.99 14.19 o 5 2 1 3.37 -2.90 5.61 o -5 3 1 51.05 40.87 6.43 o -4 3 1 265.53 280.92 10.85 o -3 3 1 105.53 114.07 6.37 o -2 3 1 5358.64 5552.44 77.53 o -1 3 1 3355.10 3336.05 93.43 o 0 3 1 6353.02 5962.43 237.25 o 1 3 1 3199.27 3106.21 188.20 o 2 3 1 217.52 214.25 6.28 o 3 3 1 1239.16 1258.56 19.76 o 4 3 1 47.89 53.89 5.84 o 5 3 1 102.28 125.23 22.12 o -5 4 1 183.62 173.91 10.92 o -4 4 1 26.14 25.58 4.28 o -3 4 1 1842.69 1853.40 22.59 o -2 4 1 7.86 20.91 2.36 o -1 4 1 1750.93 1754.61 17.40 o 0 4 1 1110.43 1164.68 13.15 o 1 4 1 3045.84 3001.78 34.81 o 2 4 1 1121.28 1097.61 17.41 o 3 4 1 176.34 194.69 9.73 o 4 4 1 270.89 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662.38 16.55 o 3 8 1 29.98 25.49 4.10 o -4 9 1 52.81 60.15 9.04 o -3 9 1 245.70 230.72 9.84 o -2 9 1 73.02 70.62 6.17 o -1 9 1 487.94 480.75 11.42 o 0 9 1 262.10 295.45 10.11 o 1 9 1 208.77 220.87 14.13 o 2 9 1 531.56 510.12 14.83 o 3 9 1 34.53 21.30 6.52 o -3 10 1 4.16 3.05 2.99 o -2 10 1 974.46 928.91 21.47 o -1 10 1 221.19 246.23 11.62 o 0 10 1 472.26 497.91 13.05 o 1 10 1 286.96 295.36 12.54 o 2 10 1 50.51 58.71 8.05 o 3 10 1 64.93 83.90 16.65 o -3 11 1 153.83 135.63 23.42 o -2 11 1 10.95 19.84 3.84 o -1 11 1 366.30 386.85 12.59 o 0 11 1 71.14 76.92 6.23 o 1 11 1 180.86 183.30 9.34 o 2 11 1 155.39 161.33 15.72 o -2 12 1 132.42 117.50 11.31 o -1 12 1 139.08 135.73 9.41 o 0 12 1 1.66 4.02 3.20 o 1 12 1 228.48 220.15 14.63 o -1 13 1 1.89 -2.00 3.67 o 0 13 1 96.72 99.75 26.62 o 0 -14 2 101.21 82.96 16.95 o 1 -14 2 27.18 40.97 17.00 o -1 -13 2 62.07 31.22 8.92 o 0 -13 2 201.85 199.34 12.42 o 1 -13 2 396.18 423.63 24.53 o 2 -13 2 3.03 10.99 4.16 o -2 -12 2 92.13 74.69 13.60 o -1 -12 2 12.63 12.83 3.37 o 0 -12 2 143.38 145.92 8.64 o 1 -12 2 0.11 -1.60 1.60 o 2 -12 2 128.13 109.34 11.77 o 3 -12 2 12.35 19.68 7.57 o -3 -11 2 10.05 7.99 5.96 o -2 -11 2 15.13 25.27 6.46 o -1 -11 2 100.22 96.46 7.83 o 0 -11 2 13.05 11.59 2.97 o 1 -11 2 508.98 506.18 12.45 o 2 -11 2 281.01 283.63 13.65 o 3 -11 2 143.18 153.35 15.01 o -3 -10 2 10.54 23.72 5.99 o -2 -10 2 486.47 476.40 13.93 o -1 -10 2 102.63 96.71 7.33 o 0 -10 2 1166.27 1133.40 23.64 o 1 -10 2 97.75 106.26 6.57 o 2 -10 2 263.54 285.11 12.59 o 3 -10 2 189.22 186.43 9.83 o 4 -10 2 30.58 42.66 8.22 o -3 -9 2 149.32 135.70 9.97 o -2 -9 2 25.39 21.63 4.30 o -1 -9 2 569.94 572.22 13.97 o 0 -9 2 7.74 7.74 2.39 o 1 -9 2 643.10 613.55 12.45 o 2 -9 2 196.87 204.90 9.31 o 3 -9 2 93.16 90.28 6.44 o 4 -9 2 235.41 202.26 12.29 o -4 -8 2 38.91 33.72 10.98 o -3 -8 2 45.63 47.69 5.15 o -2 -8 2 694.73 656.35 14.33 o -1 -8 2 201.21 214.82 8.52 o 0 -8 2 700.68 701.26 12.41 o 1 -8 2 1805.63 1770.71 27.11 o 2 -8 2 30.24 34.66 4.28 o 3 -8 2 121.01 111.72 7.14 o 4 -8 2 6.67 3.55 2.70 o -4 -7 2 5.03 8.58 3.76 o -3 -7 2 290.69 289.67 12.27 o -2 -7 2 449.35 434.40 12.17 o -1 -7 2 71.82 88.56 6.39 o 0 -7 2 1670.87 1713.77 20.29 o 1 -7 2 436.54 429.66 8.46 o 2 -7 2 3079.34 3087.46 31.59 o 3 -7 2 1.96 5.33 2.52 o 4 -7 2 340.57 367.37 11.87 o -4 -6 2 126.67 136.35 13.29 o -3 -6 2 117.77 118.70 7.40 o -2 -6 2 1458.73 1423.62 22.65 o -1 -6 2 1121.73 1043.58 14.37 o 0 -6 2 1609.44 1584.66 18.18 o 1 -6 2 4207.80 4251.48 71.31 o 2 -6 2 2.47 7.52 2.01 o 3 -6 2 200.71 232.03 9.29 o 4 -6 2 169.56 160.63 9.01 o 5 -6 2 70.78 67.84 10.12 o -4 -5 2 12.76 23.62 3.85 o -3 -5 2 548.27 518.91 12.78 o -2 -5 2 1238.82 1217.12 17.22 o -1 -5 2 84.40 118.18 5.12 o 0 -5 2 1286.74 1315.36 15.76 o 1 -5 2 220.20 230.80 5.07 o 2 -5 2 1179.21 1187.15 15.18 o 3 -5 2 264.02 254.54 8.46 o 4 -5 2 89.17 91.53 7.36 o 5 -5 2 133.77 115.09 13.94 o -5 -4 2 6.98 19.63 6.46 o -4 -4 2 26.75 33.14 5.43 o -3 -4 2 315.31 313.38 10.10 o -2 -4 2 172.67 192.66 6.13 o -1 -4 2 3520.78 3312.83 135.27 o 0 -4 2 992.86 964.71 13.74 o 1 -4 2 5825.37 5825.38 899.86 o 2 -4 2 2590.12 2563.01 26.46 o 3 -4 2 541.99 543.25 12.70 o 4 -4 2 592.47 585.71 14.53 o 5 -4 2 3.39 16.21 6.89 o -5 -3 2 61.28 61.42 8.10 o -4 -3 2 419.13 428.58 20.31 o -3 -3 2 166.27 179.91 8.54 o -2 -3 2 4366.02 4173.97 87.04 o -1 -3 2 655.15 659.07 9.46 o 0 -3 2 4736.45 4623.00 579.07 o 1 -3 2 1265.14 1259.81 13.62 o 2 -3 2 1634.12 1621.43 18.81 o 3 -3 2 722.25 700.58 13.63 o 4 -3 2 207.40 224.38 11.05 o 5 -3 2 173.19 162.08 12.29 o -5 -2 2 118.76 127.64 10.89 o -4 -2 2 138.62 147.82 8.70 o -3 -2 2 1234.60 1247.09 18.55 o -2 -2 2 6.46 14.96 2.36 o -1 -2 2 6977.63 6811.44 484.48 o 0 -2 2 50.09 49.02 1.48 o 1 -2 2 4273.72 4004.12 214.06 o 2 -2 2 869.51 826.37 11.89 o 3 -2 2 14.78 26.17 3.40 o 4 -2 2 370.59 361.62 12.84 o 5 -2 2 20.68 19.96 5.13 o -5 -1 2 24.43 18.66 4.97 o -4 -1 2 169.41 194.31 10.64 o -3 -1 2 117.70 136.36 7.72 o -2 -1 2 718.96 686.30 9.99 o -1 -1 2 15596.24 15551.23 624.67 o 0 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