#------------------------------------------------------------------------------ #$Date: 2025-01-24 05:05:31 +0200 (Fri, 24 Jan 2025) $ #$Revision: 297452 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/27/2312740.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_2312740 _cell_angle_alpha 90.000 _cell_angle_beta 94.201 _cell_angle_gamma 90.000 _cell_length_a 8.4243 _cell_length_b 31.2661 _cell_length_c 10.5665 _exptl_crystal_F_000 1336.00 _reflns_d_resolution_high 0.8410 _cod_data_source_file qf30662sup3.hkl _cod_data_source_block 2 _shelx_title ' 2 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 284.39 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 2 0 0 60067.05 67868.59 845.90 o 4 0 0 22409.51 23222.88 337.98 o 6 0 0 7798.54 6319.67 152.51 o 8 0 0 2970.58 2622.90 102.97 o 1 1 0 847.58 912.12 29.76 o 2 1 0 2972.75 3254.93 45.73 o 3 1 0 5034.51 4881.19 92.39 o 4 1 0 693.65 630.92 24.42 o 5 1 0 179.85 179.39 41.71 o 6 1 0 1024.50 958.13 36.46 o 7 1 0 24.28 51.72 15.55 o 8 1 0 89.80 203.96 26.18 o 9 1 0 14.81 59.63 18.51 o 1 2 0 496.29 483.68 9.45 o 2 2 0 204.97 197.11 18.05 o 3 2 0 13.74 23.57 7.26 o 4 2 0 1121.10 1081.17 32.49 o 5 2 0 955.40 996.41 33.81 o 6 2 0 86.61 113.59 16.63 o 7 2 0 80.63 133.04 19.90 o 8 2 0 1007.02 828.90 42.16 o 9 2 0 4.30 102.93 20.49 o 1 3 0 666.63 902.37 19.80 o 2 3 0 2225.72 2136.81 35.17 o 3 3 0 5094.63 5313.26 72.41 o 4 3 0 0.15 20.91 8.01 o 5 3 0 3204.72 3006.95 61.28 o 6 3 0 383.45 392.66 26.82 o 7 3 0 200.41 205.93 23.39 o 8 3 0 36.20 100.52 24.06 o 9 3 0 494.40 543.16 69.99 o 0 4 0 1723.52 1854.44 36.49 o 1 4 0 1495.85 1688.22 20.07 o 2 4 0 8310.96 8740.25 92.06 o 3 4 0 124.41 112.14 10.99 o 4 4 0 1248.21 1023.43 31.19 o 5 4 0 442.62 451.75 24.45 o 6 4 0 1450.00 1492.32 59.34 o 7 4 0 286.68 292.52 27.16 o 8 4 0 385.64 358.16 31.43 o 9 4 0 53.68 72.34 21.14 o 1 5 0 38887.32 42108.66 870.72 o 2 5 0 5629.55 5954.57 84.06 o 3 5 0 91.90 134.16 11.57 o 4 5 0 80.88 101.98 12.84 o 5 5 0 4036.04 3753.01 70.16 o 6 5 0 316.07 363.12 26.72 o 7 5 0 2403.57 2159.00 61.07 o 8 5 0 56.31 97.99 20.51 o 9 5 0 697.60 694.36 45.70 o 0 6 0 11768.15 12241.16 254.27 o 1 6 0 3837.16 4056.47 40.23 o 2 6 0 1983.08 1915.85 26.10 o 3 6 0 815.76 870.76 25.39 o 4 6 0 8972.42 8142.26 319.67 o 5 6 0 2883.83 2788.11 59.46 o 6 6 0 3297.37 3002.75 102.93 o 7 6 0 448.42 512.56 32.24 o 8 6 0 3267.30 2976.39 77.65 o 9 6 0 0.39 45.49 26.62 o 1 7 0 4224.64 4286.84 57.13 o 2 7 0 4940.65 4971.00 56.87 o 3 7 0 3699.34 3850.24 59.91 o 4 7 0 187.74 346.02 37.78 o 5 7 0 1049.17 1003.11 34.75 o 6 7 0 77.34 267.55 21.73 o 7 7 0 226.92 309.12 24.98 o 8 7 0 18.34 264.11 28.13 o 9 7 0 38.29 111.57 25.20 o 0 8 0 13401.14 15207.68 284.02 o 1 8 0 49.30 38.29 5.16 o 2 8 0 2584.02 2492.98 32.59 o 3 8 0 6090.51 6380.39 85.07 o 4 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52.93 o 1 12 0 292.81 307.01 13.66 o 2 12 0 9804.02 9965.67 96.78 o 3 12 0 1.61 19.87 9.49 o 4 12 0 4293.93 3872.17 68.22 o 5 12 0 9.88 54.27 11.69 o 6 12 0 1497.09 1242.68 109.61 o 7 12 0 1.06 129.22 24.47 o 8 12 0 5.07 63.76 21.48 o 9 12 0 7.76 45.31 23.97 o 1 13 0 573.42 633.72 19.26 o 2 13 0 5577.55 5713.76 66.72 o 3 13 0 122.67 182.29 13.43 o 4 13 0 126.07 136.67 15.17 o 5 13 0 963.16 805.91 39.70 o 6 13 0 56.63 40.47 15.63 o 7 13 0 234.26 251.95 33.25 o 8 13 0 22.24 83.28 23.88 o 9 13 0 12.29 63.14 35.96 o 0 14 0 25231.20 25463.67 357.57 o 1 14 0 2171.91 2235.90 39.24 o 2 14 0 15240.49 14618.22 129.13 o 3 14 0 278.70 278.24 16.21 o 4 14 0 6833.17 6097.72 92.65 o 5 14 0 316.09 350.29 44.89 o 6 14 0 710.00 717.71 41.27 o 7 14 0 7.75 48.06 17.70 o 8 14 0 833.01 805.66 53.92 o 9 14 0 65.09 122.43 28.06 o 1 15 0 7772.98 8063.32 91.87 o 2 15 0 825.73 932.38 22.75 o 3 15 0 3206.63 2958.11 54.94 o 4 15 0 2.72 59.80 24.46 o 5 15 0 1285.79 1166.85 71.14 o 6 15 0 2746.24 2386.54 76.91 o 7 15 0 134.06 147.65 33.62 o 8 15 0 402.32 357.40 40.89 o 9 15 0 210.27 258.16 41.22 o 0 16 0 754.84 647.67 81.45 o 1 16 0 308.09 416.24 22.02 o 2 16 0 1291.09 1297.18 37.37 o 3 16 0 550.22 605.08 32.00 o 4 16 0 2461.33 2217.79 66.17 o 5 16 0 974.56 962.65 45.64 o 6 16 0 1.07 35.80 19.55 o 7 16 0 0.16 37.14 18.54 o 8 16 0 52.30 69.69 23.93 o 9 16 0 60.29 177.38 33.55 o 1 17 0 2187.81 1990.43 56.12 o 2 17 0 92.39 151.51 28.45 o 3 17 0 2131.08 1896.64 77.69 o 4 17 0 1067.54 1107.46 46.93 o 5 17 0 40.69 67.96 16.71 o 6 17 0 54.05 65.31 17.53 o 7 17 0 116.75 165.89 27.82 o 8 17 0 2.32 35.98 23.91 o 0 18 0 7953.38 7592.23 156.12 o 1 18 0 271.82 332.59 17.91 o 2 18 0 11718.51 10962.37 213.32 o 3 18 0 235.82 255.27 30.69 o 4 18 0 9123.25 8357.08 186.65 o 5 18 0 12.67 53.11 16.23 o 6 18 0 1085.77 1081.28 53.09 o 7 18 0 86.96 93.65 22.60 o 8 18 0 1212.85 1008.95 62.75 o 1 19 0 3930.17 3870.89 78.71 o 2 19 0 279.31 276.73 35.08 o 3 19 0 932.38 785.43 48.78 o 4 19 0 1.06 31.08 14.81 o 5 19 0 576.60 560.41 41.25 o 6 19 0 24.63 52.05 18.04 o 7 19 0 68.38 72.97 25.27 o 8 19 0 12.69 86.04 28.07 o 0 20 0 603.82 600.86 62.80 o 1 20 0 35.09 83.92 22.63 o 2 20 0 121.15 159.88 27.10 o 3 20 0 0.24 25.10 15.73 o 4 20 0 259.51 258.39 29.45 o 5 20 0 349.71 338.76 34.29 o 6 20 0 336.65 358.91 37.70 o 7 20 0 156.96 242.43 35.74 o 8 20 0 58.47 120.88 32.27 o 1 21 0 2839.15 2706.20 201.82 o 2 21 0 4.12 59.13 19.65 o 3 21 0 166.88 159.57 29.99 o 4 21 0 46.26 102.16 23.36 o 5 21 0 485.92 489.42 50.39 o 6 21 0 46.19 77.08 21.47 o 7 21 0 125.79 168.80 30.21 o 8 21 0 43.55 70.89 29.97 o 0 22 0 66.58 103.57 30.62 o 1 22 0 4.77 100.45 21.91 o 2 22 0 2553.05 2368.79 91.49 o 3 22 0 0.60 69.17 19.87 o 4 22 0 1791.35 1481.26 74.65 o 5 22 0 55.77 85.44 20.99 o 6 22 0 66.80 101.91 23.83 o 7 22 0 46.23 73.68 27.06 o 8 22 0 282.30 259.71 42.92 o 1 23 0 3313.17 3124.92 107.85 o 2 23 0 469.23 440.17 44.93 o 3 23 0 6624.85 6080.15 198.18 o 4 23 0 292.58 232.49 38.54 o 5 23 0 2382.38 2306.54 99.98 o 6 23 0 2.09 58.81 19.87 o 7 23 0 444.40 461.89 55.02 o 0 24 0 306.37 328.32 55.95 o 1 24 0 593.28 621.67 49.98 o 2 24 0 785.91 690.57 51.28 o 3 24 0 84.09 84.39 28.06 o 4 24 0 1938.14 1889.48 95.95 o 5 24 0 11.60 82.32 25.43 o 6 24 0 700.74 826.29 70.12 o 7 24 0 4.03 28.09 29.63 o 1 25 0 388.69 439.34 46.74 o 2 25 0 344.42 351.17 44.00 o 3 25 0 140.36 182.33 36.20 o 4 25 0 350.62 436.83 108.43 o 5 25 0 13.34 65.16 19.67 o 6 25 0 0.84 128.44 48.01 o 7 25 0 6.45 52.27 32.50 o 0 26 0 4107.55 3921.72 183.04 o 1 26 0 48.65 109.54 35.78 o 2 26 0 340.86 372.82 60.07 o 3 26 0 16.16 49.11 22.77 o 4 26 0 1449.41 1254.76 73.17 o 5 26 0 41.29 78.46 31.36 o 6 26 0 1215.91 1160.57 80.43 o 7 26 0 62.73 77.19 30.65 o 1 27 0 340.57 442.20 65.62 o 2 27 0 156.45 220.18 38.87 o 3 27 0 17.90 81.06 44.63 o 4 27 0 298.99 247.23 42.32 o 5 27 0 4.63 37.00 21.78 o 6 27 0 69.77 99.65 30.94 o 0 28 0 345.01 362.67 65.57 o 1 28 0 77.98 129.62 31.16 o 2 28 0 62.14 99.90 26.98 o 3 28 0 458.46 578.54 58.44 o 4 28 0 1087.42 997.03 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78.20 36.48 o 3 35 0 7.22 138.72 42.68 o 0 36 0 21.59 48.23 36.00 o 1 36 0 0.40 107.76 26.60 o 2 36 0 1.55 62.36 22.39 o -9 0 1 1123.21 1094.53 71.22 o -7 0 1 1275.73 1104.33 61.25 o -5 0 1 397.94 411.76 35.08 o -3 0 1 24276.00 25968.17 274.09 o -1 0 1 16330.77 20421.28 383.44 o 1 0 1 23238.46 24590.68 316.64 o 3 0 1 1557.73 1427.48 45.02 o 5 0 1 17903.81 18121.27 289.40 o 7 0 1 3318.28 3169.51 105.84 o 9 0 1 244.75 229.57 40.46 o -10 1 1 3.18 120.14 25.92 o -9 1 1 37.41 66.03 20.34 o -8 1 1 2.88 50.59 16.38 o -7 1 1 330.90 263.91 26.17 o -6 1 1 431.19 521.07 29.81 o -5 1 1 672.33 745.91 29.67 o -4 1 1 2554.42 2523.90 38.03 o -3 1 1 24.79 64.36 8.40 o -2 1 1 692.82 700.96 15.32 o -1 1 1 7603.57 8809.72 127.56 o 0 1 1 222.92 364.84 20.30 o 1 1 1 975.62 876.02 28.06 o 2 1 1 2391.98 2624.66 108.65 o 3 1 1 2994.52 2973.51 50.10 o 4 1 1 2586.82 2694.20 130.82 o 5 1 1 1600.60 1485.10 59.51 o 6 1 1 145.47 177.76 19.25 o 7 1 1 818.31 711.30 35.27 o 8 1 1 74.84 96.89 17.30 o 9 1 1 145.61 150.04 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1 24030.19 25952.47 370.30 o 1 5 1 9284.89 10639.29 95.03 o 2 5 1 4578.84 4547.16 51.35 o 3 5 1 13018.81 13749.95 127.10 o 4 5 1 557.58 462.15 18.55 o 5 5 1 7647.14 7153.71 105.84 o 6 5 1 3800.45 3553.01 74.07 o 7 5 1 276.25 360.38 28.72 o 8 5 1 293.34 303.62 29.78 o 9 5 1 1124.09 948.63 46.42 o -9 6 1 65.70 134.35 31.60 o -8 6 1 592.18 578.38 48.06 o -7 6 1 767.20 651.07 35.82 o -6 6 1 1850.20 1662.35 53.44 o -5 6 1 597.08 605.00 68.16 o -4 6 1 918.59 864.95 23.32 o -3 6 1 1139.23 1078.79 24.26 o -2 6 1 463.33 496.99 13.82 o -1 6 1 28827.91 30822.05 322.26 o 0 6 1 43867.53 45510.01 1002.78 o 1 6 1 4421.28 4635.86 50.59 o 2 6 1 1018.38 984.85 20.70 o 3 6 1 143.34 248.04 22.28 o 4 6 1 3122.27 3208.31 46.56 o 5 6 1 1218.94 1036.99 75.95 o 6 6 1 345.61 348.96 26.09 o 7 6 1 470.87 553.75 46.00 o 8 6 1 113.53 145.49 22.81 o 9 6 1 4.34 146.52 23.66 o -9 7 1 196.29 282.04 61.33 o -8 7 1 285.34 321.33 33.05 o -7 7 1 553.04 617.27 35.54 o -6 7 1 2113.72 1823.94 51.55 o -5 7 1 1132.54 1056.60 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