#------------------------------------------------------------------------------ #$Date: 2022-02-02 04:59:38 +0200 (Wed, 02 Feb 2022) $ #$Revision: 272410 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/25/2022532.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_2022532 _cell_angle_alpha 90.000 _cell_angle_beta 94.035 _cell_angle_gamma 90.000 _cell_length_a 18.4889 _cell_length_b 10.9722 _cell_length_c 19.1517 _exptl_crystal_F_000 1584.00 _reflns_d_resolution_high 0.7500 _cod_data_source_file tx20462bsup3.hkl _cod_data_source_block 2b _shelx_title ' sm171a_0m_a_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 215.01 _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 6 0 0 7270.52 7295.35 153.27 o 8 0 0 6.06 9.72 4.84 o 10 0 0 2132.68 2637.44 50.67 o 12 0 0 125.35 123.71 13.18 o 14 0 0 682.48 695.75 25.59 o 16 0 0 8851.53 8382.77 226.81 o 18 0 0 1207.64 1399.10 59.37 o 20 0 0 4320.41 4528.13 92.29 o 22 0 0 1363.62 1318.22 44.78 o 24 0 0 1984.13 1945.24 61.55 o 5 1 0 9911.38 9860.97 199.63 o 6 1 0 61.35 87.72 9.70 o 7 1 0 7133.04 7450.66 112.06 o 8 1 0 411.08 522.53 16.22 o 9 1 0 1060.86 769.48 25.55 o 10 1 0 324.09 408.37 15.71 o 11 1 0 5234.01 5402.49 74.55 o 12 1 0 1613.27 1676.42 27.63 o 13 1 0 3006.06 3315.78 52.55 o 14 1 0 131.22 214.65 12.74 o 15 1 0 7125.52 7284.07 97.49 o 16 1 0 506.71 492.73 29.02 o 17 1 0 996.93 1078.87 29.75 o 18 1 0 1720.72 1765.43 40.05 o 19 1 0 1989.40 1959.74 43.68 o 20 1 0 49.27 49.62 11.74 o 21 1 0 4983.35 4857.82 144.26 o 22 1 0 1481.35 1513.94 43.07 o 23 1 0 53.07 75.13 15.14 o 24 1 0 1290.90 1323.41 43.39 o 4 2 0 4389.61 4111.72 68.04 o 5 2 0 1019.75 1090.23 22.05 o 6 2 0 1991.16 2011.13 46.60 o 7 2 0 13079.81 14297.12 169.08 o 8 2 0 234.53 297.96 10.11 o 9 2 0 930.74 791.26 22.17 o 10 2 0 11099.75 12380.68 184.22 o 11 2 0 1834.39 1887.30 72.62 o 12 2 0 2964.12 3119.37 67.39 o 13 2 0 5194.82 5490.24 94.83 o 14 2 0 5903.10 6482.76 92.11 o 15 2 0 116.69 141.92 17.02 o 16 2 0 3894.13 4191.61 69.51 o 17 2 0 334.79 328.67 20.90 o 18 2 0 54.86 97.22 11.70 o 19 2 0 556.58 545.40 20.90 o 20 2 0 1721.11 1600.57 37.61 o 21 2 0 479.20 466.20 21.27 o 22 2 0 302.55 268.86 22.87 o 23 2 0 1864.26 1862.85 42.44 o 24 2 0 843.43 779.36 29.01 o 1 3 0 338.97 303.62 15.61 o 2 3 0 5079.91 5584.75 89.11 o 3 3 0 13336.78 13747.73 205.82 o 4 3 0 1368.09 1166.67 51.07 o 5 3 0 19664.88 20355.68 328.50 o 6 3 0 1869.56 1657.61 38.75 o 7 3 0 8397.26 9455.19 142.16 o 8 3 0 3476.97 3116.85 45.12 o 9 3 0 2235.92 2634.83 41.16 o 10 3 0 529.70 749.43 28.26 o 11 3 0 8165.71 8959.40 115.83 o 12 3 0 8073.91 8494.02 139.10 o 13 3 0 675.49 720.75 21.20 o 14 3 0 4650.01 4848.66 92.60 o 15 3 0 1884.22 1927.22 47.35 o 16 3 0 40.89 31.24 11.64 o 17 3 0 197.14 274.02 20.04 o 18 3 0 231.77 253.03 16.68 o 19 3 0 620.75 597.94 26.63 o 20 3 0 0.15 -8.88 8.88 o 21 3 0 1765.72 1924.13 41.74 o 22 3 0 38.45 71.52 15.74 o 23 3 0 147.63 143.41 16.45 o 24 3 0 748.86 820.82 55.14 o 1 4 0 2161.81 2342.85 76.64 o 2 4 0 622.48 416.21 10.92 o 3 4 0 3176.78 3192.76 48.08 o 4 4 0 8302.41 8159.12 130.11 o 5 4 0 2909.22 2996.84 59.16 o 6 4 0 295.58 244.96 12.58 o 7 4 0 20025.46 20637.61 244.86 o 8 4 0 58.94 55.96 18.69 o 9 4 0 6172.62 6522.40 85.76 o 10 4 0 1145.60 1252.80 47.66 o 11 4 0 2371.55 2344.07 72.10 o 12 4 0 129.00 167.28 26.94 o 13 4 0 11951.62 12697.80 161.73 o 14 4 0 892.54 926.77 25.73 o 15 4 0 0.15 -0.84 7.20 o 16 4 0 292.29 311.31 17.30 o 17 4 0 177.85 119.48 13.92 o 18 4 0 67.06 80.00 11.41 o 19 4 0 2511.18 2465.27 46.06 o 20 4 0 678.79 686.96 24.87 o 21 4 0 253.35 272.91 30.20 o 22 4 0 452.88 469.11 23.47 o 23 4 0 689.73 689.81 27.63 o 1 5 0 2878.64 3195.39 62.22 o 2 5 0 9035.98 8769.83 169.00 o 3 5 0 1005.93 1102.27 21.86 o 4 5 0 34.19 130.50 11.36 o 5 5 0 548.51 462.31 42.81 o 6 5 0 310.46 271.90 17.05 o 7 5 0 6305.08 6913.91 91.20 o 8 5 0 11566.59 11076.13 140.36 o 9 5 0 530.46 696.35 18.89 o 10 5 0 1247.33 1161.75 40.19 o 11 5 0 1278.56 1356.30 28.45 o 12 5 0 12538.54 12943.61 162.77 o 13 5 0 353.80 393.51 16.22 o 14 5 0 17672.01 17257.28 214.92 o 15 5 0 1311.98 1269.48 31.66 o 16 5 0 5207.14 5110.50 80.43 o 17 5 0 15.62 7.71 8.45 o 18 5 0 5758.10 5589.30 89.46 o 19 5 0 462.84 470.15 29.86 o 20 5 0 284.97 348.53 23.42 o 21 5 0 582.63 561.33 43.90 o 22 5 0 1290.37 1204.92 35.36 o 23 5 0 124.00 186.87 18.34 o 0 6 0 88.73 150.43 20.34 o 1 6 0 7440.33 6934.56 214.51 o 2 6 0 517.52 398.89 26.26 o 3 6 0 5204.48 4962.14 69.60 o 4 6 0 1673.71 1482.80 29.20 o 5 6 0 1926.73 2335.94 54.96 o 6 6 0 185.29 236.12 17.84 o 7 6 0 10491.71 10867.55 251.62 o 8 6 0 291.87 342.27 12.53 o 9 6 0 3406.19 3233.57 61.06 o 10 6 0 345.40 346.55 14.76 o 11 6 0 1425.67 1438.65 38.90 o 12 6 0 3018.48 3192.50 71.67 o 13 6 0 1615.74 1660.16 43.89 o 14 6 0 449.17 528.43 29.20 o 15 6 0 204.23 159.32 17.98 o 16 6 0 1061.64 1079.40 33.46 o 17 6 0 3087.08 3031.41 56.83 o 18 6 0 55.32 48.62 11.31 o 19 6 0 4627.47 4447.84 77.35 o 20 6 0 26.01 39.24 11.46 o 21 6 0 87.33 94.43 20.95 o 22 6 0 19.34 26.39 24.84 o 1 7 0 3586.98 3791.79 78.10 o 2 7 0 1751.08 1608.99 29.03 o 3 7 0 548.92 619.13 23.32 o 4 7 0 2974.24 2931.74 49.15 o 5 7 0 1795.42 1833.63 37.69 o 6 7 0 907.21 977.22 36.62 o 7 7 0 4008.41 4215.18 89.22 o 8 7 0 15999.57 16362.05 203.48 o 9 7 0 1.11 1.44 4.53 o 10 7 0 567.51 562.55 26.01 o 11 7 0 2516.06 2475.17 62.21 o 12 7 0 2198.81 2532.99 56.42 o 13 7 0 49.55 119.16 21.76 o 14 7 0 589.86 623.94 27.71 o 15 7 0 1824.59 1844.32 51.15 o 16 7 0 1173.69 1112.97 40.08 o 17 7 0 8.90 12.14 11.11 o 18 7 0 564.23 563.58 25.77 o 19 7 0 738.27 658.67 50.34 o 20 7 0 2.43 -9.44 21.76 o 21 7 0 819.67 731.81 40.97 o 0 8 0 31171.96 30616.45 641.90 o 1 8 0 46.02 95.26 16.54 o 2 8 0 1148.38 1205.26 32.65 o 3 8 0 5467.84 5545.41 80.85 o 4 8 0 962.88 1013.62 33.58 o 5 8 0 0.06 -5.61 5.61 o 6 8 0 1237.53 1308.23 44.82 o 7 8 0 2206.79 2158.46 140.95 o 8 8 0 883.92 784.00 18.31 o 9 8 0 10623.97 10642.24 141.96 o 10 8 0 394.35 386.24 18.74 o 11 8 0 197.12 214.92 18.21 o 12 8 0 18.61 33.58 9.59 o 13 8 0 2678.84 2775.68 84.21 o 14 8 0 2888.67 2992.66 68.12 o 15 8 0 98.20 117.81 28.15 o 16 8 0 896.44 909.36 36.57 o 17 8 0 730.67 716.50 36.17 o 18 8 0 66.72 124.42 38.32 o 19 8 0 66.25 67.02 18.20 o 20 8 0 839.17 793.01 41.21 o 1 9 0 1210.76 1080.18 24.24 o 2 9 0 578.63 570.29 17.63 o 3 9 0 47.12 47.17 8.60 o 4 9 0 21.63 51.76 9.88 o 5 9 0 3263.39 3293.37 59.18 o 6 9 0 1840.20 1747.91 55.66 o 7 9 0 1610.39 1526.37 52.49 o 8 9 0 2114.80 1940.25 70.04 o 9 9 0 1818.02 1875.24 37.68 o 10 9 0 95.94 103.51 10.62 o 11 9 0 2043.79 2105.17 43.81 o 12 9 0 411.87 436.27 20.45 o 13 9 0 3241.70 3030.28 74.72 o 14 9 0 1057.82 1053.20 58.19 o 15 9 0 3530.85 3628.31 81.16 o 16 9 0 212.62 240.87 24.10 o 17 9 0 122.32 208.62 36.90 o 18 9 0 279.15 241.53 27.04 o 19 9 0 624.89 530.52 35.18 o 0 10 0 9035.96 8224.26 103.40 o 1 10 0 172.23 177.14 21.12 o 2 10 0 21.08 9.76 12.32 o 3 10 0 1196.28 1133.15 29.86 o 4 10 0 3458.87 3638.12 64.41 o 5 10 0 159.86 111.55 15.19 o 6 10 0 2682.64 2816.58 77.26 o 7 10 0 77.98 116.27 22.29 o 8 10 0 75.23 73.32 5.80 o 9 10 0 1.48 7.45 8.06 o 10 10 0 6593.16 6513.28 106.06 o 11 10 0 169.45 171.76 19.50 o 12 10 0 1584.73 1506.27 47.01 o 13 10 0 0.43 12.00 10.31 o 14 10 0 1784.67 1684.07 48.64 o 15 10 0 169.62 167.56 20.75 o 16 10 0 2286.29 2250.96 66.70 o 17 10 0 809.39 822.75 38.04 o 1 11 0 1610.00 1570.76 25.90 o 2 11 0 186.74 203.70 14.73 o 3 11 0 1411.03 1457.26 50.53 o 4 11 0 279.89 294.83 20.05 o 5 11 0 4776.53 4868.65 83.89 o 6 11 0 1800.92 1865.16 64.20 o 7 11 0 664.69 585.01 37.94 o 8 11 0 3.24 25.73 5.78 o 9 11 0 840.27 841.90 37.91 o 10 11 0 1243.50 1251.00 31.76 o 11 11 0 2294.91 2187.56 62.13 o 12 11 0 10.57 9.08 9.65 o 13 11 0 550.51 488.63 29.33 o 14 11 0 131.50 185.19 25.07 o 15 11 0 2610.69 2705.17 123.94 o 16 11 0 308.64 361.51 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-17 2 1 933.45 1023.25 43.91 o -16 2 1 1490.66 1412.53 33.64 o -15 2 1 675.39 684.31 25.93 o -14 2 1 7398.18 7532.49 152.56 o -13 2 1 4857.44 4771.23 123.71 o -12 2 1 9.93 25.52 7.67 o -11 2 1 3346.46 3495.95 65.50 o -10 2 1 6090.34 6680.54 105.85 o -9 2 1 2620.85 2994.23 44.34 o -8 2 1 528.09 404.21 14.20 o -7 2 1 8877.31 8472.88 103.79 o -6 2 1 1928.38 1799.57 57.37 o -5 2 1 4188.28 4194.98 65.16 o -4 2 1 1110.78 1278.55 40.21 o 4 2 1 652.46 484.12 15.87 o 5 2 1 2814.62 3091.88 51.05 o 6 2 1 1128.10 1161.75 39.26 o 7 2 1 3.76 12.28 3.85 o 8 2 1 72.76 125.63 7.69 o 9 2 1 12859.42 13405.72 162.22 o 10 2 1 4021.47 4105.34 121.32 o 11 2 1 451.16 508.17 18.56 o 12 2 1 1423.48 1525.12 36.44 o 13 2 1 1693.99 1643.50 38.06 o 14 2 1 442.27 505.07 31.86 o 15 2 1 76.37 90.54 11.74 o 16 2 1 4896.78 4649.53 78.61 o 17 2 1 326.73 463.79 19.46 o 18 2 1 668.67 631.59 21.35 o 19 2 1 2826.23 2958.29 50.47 o 20 2 1 547.22 523.95 21.45 o 21 2 1 50.97 81.84 21.65 o 22 2 1 177.73 158.94 18.54 o 23 2 1 393.50 377.46 45.26 o 24 2 1 156.05 150.32 17.39 o -24 3 1 102.83 105.71 16.26 o -23 3 1 34.94 36.01 11.95 o -22 3 1 1851.84 1904.17 42.41 o -21 3 1 1943.77 1881.42 40.98 o -20 3 1 0.75 12.13 11.74 o -19 3 1 2924.87 2831.18 49.40 o -18 3 1 2835.00 2703.21 61.42 o -17 3 1 75.41 88.18 11.92 o -16 3 1 455.90 604.32 23.96 o -15 3 1 3893.34 3946.28 64.18 o -14 3 1 2308.86 2311.10 43.26 o -13 3 1 4292.75 4251.40 77.22 o -12 3 1 1271.90 1269.66 29.57 o -11 3 1 5902.60 6377.32 86.23 o -10 3 1 3710.30 3999.09 57.57 o -9 3 1 11988.71 12520.04 187.06 o -8 3 1 2752.99 3060.10 50.42 o -7 3 1 625.40 675.05 17.67 o -6 3 1 652.76 422.84 16.50 o -5 3 1 172.16 128.29 24.13 o -4 3 1 2142.31 2133.97 42.64 o -3 3 1 2689.13 2658.49 38.15 o -2 3 1 2919.21 3186.23 77.11 o -1 3 1 1120.16 1024.51 24.08 o 0 3 1 108.98 54.00 19.16 o 1 3 1 4394.29 3526.36 85.15 o 3 3 1 597.81 646.20 19.39 o 4 3 1 13448.98 14519.91 276.01 o 5 3 1 243.13 114.21 6.30 o 6 3 1 637.71 750.65 19.40 o 7 3 1 1303.63 1235.15 27.49 o 8 3 1 3265.37 3238.47 46.95 o 9 3 1 5306.22 5566.35 74.96 o 10 3 1 3086.02 3270.71 72.10 o 11 3 1 23234.64 24512.67 290.14 o 12 3 1 2656.29 2722.14 47.85 o 13 3 1 646.25 587.18 19.18 o 14 3 1 818.22 812.49 23.82 o 15 3 1 9205.65 9422.18 136.48 o 16 3 1 142.13 169.29 16.12 o 17 3 1 462.72 523.56 19.30 o 18 3 1 2886.97 2883.42 49.12 o 19 3 1 262.70 314.90 34.37 o 20 3 1 184.87 210.68 18.70 o 21 3 1 1669.93 1553.85 37.28 o 22 3 1 912.61 953.32 31.58 o 23 3 1 273.46 299.11 21.89 o -23 4 1 466.24 485.27 25.93 o -22 4 1 39.96 56.42 14.21 o -21 4 1 34.18 44.17 14.45 o -20 4 1 2730.92 2704.53 57.08 o -19 4 1 387.30 444.35 29.24 o -18 4 1 1.95 -6.87 8.30 o -17 4 1 4099.00 3955.07 134.09 o -16 4 1 107.41 221.47 17.17 o -15 4 1 442.21 508.42 30.42 o -14 4 1 10861.83 11088.97 144.90 o -13 4 1 371.05 433.19 30.20 o -12 4 1 123.95 121.05 10.45 o -11 4 1 16.66 11.09 7.87 o -10 4 1 20221.10 20927.21 248.35 o -9 4 1 658.15 717.88 16.96 o -8 4 1 5853.80 6753.42 89.68 o -7 4 1 397.87 267.36 12.34 o -6 4 1 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