#------------------------------------------------------------------------------ #$Date: 2019-10-31 07:54:23 +0200 (Thu, 31 Oct 2019) $ #$Revision: 220587 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/85/2108502.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_2108502 _cod_data_source_file xk505690sup2.hkl _cod_data_source_block 90 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 2 0 14404.60 16036.80 333.33 o 1 1 0 14863.00 17229.40 308.16 o 0 2 0 9.25 14.80 4.64 o -1 3 0 22.20 26.94 5.90 o 1 2 0 22.19 23.80 5.34 o 0 3 0 21450.00 21998.20 208.26 o -2 4 0 63997.00 62886.10 930.98 o 2 2 0 62896.50 63826.00 992.47 o -1 4 0 39.36 45.87 6.37 o 1 3 0 39.31 49.01 6.42 o 0 4 0 14.98 25.39 6.51 o -2 5 0 10.13 13.86 6.79 < 2 3 0 10.15 12.69 6.98 < -1 5 0 25032.10 24743.00 174.01 o 1 4 0 24904.10 25045.60 259.16 o 0 5 0 7.81 20.09 7.59 < -3 6 0 32822.70 31742.30 374.23 o 3 3 0 33923.90 34496.20 796.79 o 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12.18 o -1 21 2 836.47 895.40 29.91 o 1 20 2 836.04 881.87 28.50 o 0 21 2 83.03 122.65 15.46 o -22 22 2 43.91 42.11 5.53 o -21 22 2 807.36 807.59 16.34 o -22 21 2 807.63 777.40 12.02 o -20 22 2 34.77 32.74 9.13 o -22 20 2 34.42 37.28 7.87 o -19 22 2 65.22 61.55 12.04 o -22 19 2 65.27 61.55 9.65 o -18 22 2 3842.79 3845.71 97.85 o -22 18 2 3842.11 3913.98 72.38 o -17 22 2 59.48 59.26 11.34 o -22 17 2 59.56 59.82 15.04 o -16 22 2 29.76 30.68 11.62 < -22 16 2 29.95 36.49 16.07 < -15 22 2 5280.88 5439.47 74.09 o -22 15 2 5282.62 5364.13 57.67 o -14 22 2 2.20 8.34 13.63 < -22 14 2 2.23 4.45 19.06 < -13 22 2 60.22 61.04 12.46 o -22 13 2 59.92 56.63 12.93 o -12 22 2 974.13 1010.39 20.34 o -22 12 2 973.19 958.52 21.93 o -11 22 2 131.20 134.47 13.45 o 11 11 2 130.93 134.84 12.56 o -10 22 2 59.53 60.99 16.77 o 10 12 2 59.69 59.40 12.60 o -9 22 2 7495.65 7468.09 75.01 o 9 13 2 7492.27 7688.22 151.60 o -8 22 2 23.76 12.51 17.66 < 8 14 2 23.83 13.30 20.42 < -7 22 2 47.09 49.37 17.61 < 7 15 2 47.39 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972.33 895.70 19.08 o -9 13 16 310.17 285.35 19.88 o -13 9 16 310.28 287.47 18.28 o -8 13 16 6.66 2.81 15.27 < -13 8 16 6.68 6.56 14.71 < -7 13 16 2181.63 2105.52 41.29 o -13 7 16 2180.69 2176.41 46.38 o -6 13 16 471.91 460.08 18.95 o 6 7 16 471.50 475.27 18.20 o -5 13 16 188.96 206.37 12.79 o 5 8 16 189.45 195.95 14.81 o -4 13 16 2438.44 2481.70 33.40 o 4 9 16 2439.95 2422.69 58.03 o -3 13 16 83.10 71.73 12.65 o 3 10 16 82.87 85.78 12.70 o -2 13 16 4.43 6.04 12.93 < 2 11 16 4.40 3.18 10.63 < -1 13 16 824.81 777.26 22.07 o 1 12 16 826.42 780.58 18.04 o 0 13 16 604.99 594.18 19.06 o -13 14 16 193.70 177.66 12.09 o -14 13 16 193.46 187.63 14.01 o -12 14 16 1587.03 1508.97 28.47 o -14 12 16 1583.22 1498.31 62.97 o -11 14 16 90.79 91.64 10.40 o -14 11 16 90.65 86.06 9.98 o -10 14 16 25.49 25.34 10.07 < -14 10 16 25.49 26.46 9.70 < -9 14 16 2071.95 2044.88 47.20 o -14 9 16 2071.79 1967.44 141.69 o -8 14 16 49.86 43.56 10.68 o -14 8 16 49.82 45.48 12.93 o -7 14 16 108.45 106.82 11.29 o 7 7 16 108.40 105.60 14.99 o -6 14 16 1111.55 1083.39 29.95 o 6 8 16 1107.87 1110.86 21.14 o -5 14 16 378.43 349.97 14.58 o 5 9 16 378.44 370.51 19.27 o -4 14 16 68.06 62.59 8.57 o 4 10 16 68.11 75.14 10.35 o -3 14 16 1637.49 1499.23 71.07 o 3 11 16 1633.13 1565.82 35.73 o -2 14 16 160.21 147.40 12.79 o 2 12 16 159.97 148.69 9.70 o -1 14 16 15.00 10.12 8.48 < 1 13 16 14.93 15.93 8.48 < -12 15 16 20.82 15.78 8.38 < -15 12 16 20.91 22.58 8.24 < -11 15 16 1931.82 1895.71 57.52 o -15 11 16 1928.39 1891.18 55.16 o -10 15 16 98.77 90.76 8.86 o -15 10 16 98.55 88.74 11.95 o -9 15 16 24.04 21.87 7.96 < -15 9 16 24.12 34.01 15.27 < -8 15 16 1784.42 1744.30 56.94 o -15 8 16 1785.28 1656.14 81.24 o -7 15 16 392.48 353.26 13.23 o 7 8 16 392.06 383.27 15.66 o -6 15 16 40.25 31.29 10.07 o 6 9 16 40.19 36.16 7.82 o -5 15 16 1150.13 1115.97 22.91 o 5 10 16 1151.04 1076.83 17.13 o -4 15 16 93.16 83.82 10.31 o 4 11 16 93.25 95.63 9.70 o -3 15 16 27.67 25.76 12.23 < 3 12 16 27.71 25.25 11.24 < -8 16 16 19.66 22.62 11.76 < -2 2 17 3535.58 3926.21 103.93 o -1 2 17 438.74 424.93 34.70 o 0 2 17 62.39 77.53 25.72 o -3 3 17 646.25 648.46 51.52 o -2 3 17 230.76 224.34 22.73 o -1 3 17 1631.62 1683.57 63.08 o 1 2 17 1624.52 1918.22 76.48 o 0 3 17 16.14 31.62 35.83 < -4 4 17 170.45 158.05 29.29 o -3 4 17 1377.67 1437.85 42.02 o -4 3 17 1379.64 1501.31 53.13 o -2 4 17 528.64 555.47 28.75 o 2 2 17 528.71 517.91 48.45 o -1 4 17 39.92 22.53 18.74 < 1 3 17 40.00 35.41 35.37 < 0 4 17 3759.67 3812.68 68.88 o -5 5 17 3227.46 3572.82 69.35 o -4 5 17 225.34 233.58 19.17 o -5 4 17 225.23 225.56 44.29 o -3 5 17 45.08 47.45 19.16 < -5 3 17 45.06 49.61 37.94 < -2 5 17 2047.78 1924.38 52.77 o 2 3 17 2041.79 2067.62 90.56 o -1 5 17 521.68 496.55 33.96 o 1 4 17 521.70 532.06 31.28 o 0 5 17 209.48 199.17 30.46 o -6 6 17 43.97 41.03 19.02 < -5 6 17 63.09 58.70 19.35 o -6 5 17 62.94 70.22 31.20 < -4 6 17 2510.75 2619.37 115.22 o -3 6 17 4.83 8.29 19.48 < 3 3 17 4.83 5.57 34.42 < -2 6 17 37.97 34.66 19.02 < 2 4 17 38.04 45.48 23.23 < -1 6 17 1482.51 1554.65 62.80 o 1 5 17 1486.62 1373.52 53.77 o 0 6 17 807.37 862.21 54.87 o -7 7 17 28.78 23.42 18.41 < -6 7 17 1080.11 1168.90 34.54 o -7 6 17 1076.98 1113.99 69.03 o -5 7 17 634.59 652.91 30.59 o -7 5 17 634.38 702.65 48.93 o -4 7 17 67.08 76.55 21.22 o -7 4 17 66.92 58.04 35.60 < -3 7 17 1777.35 1838.44 84.37 o 3 4 17 1778.33 1717.07 52.67 o -2 7 17 266.87 276.08 24.61 o 2 5 17 266.50 238.37 29.76 o -1 7 17 97.69 83.81 20.00 o 1 6 17 97.72 99.23 28.16 o 0 7 17 2552.29 2578.37 51.83 o -8 8 17 840.15 899.42 33.28 o -7 8 17 425.98 448.17 24.80 o -8 7 17 426.17 424.00 25.51 o -6 8 17 113.56 138.26 30.41 o -8 6 17 113.39 125.98 20.94 o -5 8 17 1341.57 1366.46 39.80 o -8 5 17 1346.01 1460.77 39.03 o -4 8 17 598.09 620.00 30.21 o 4 4 17 597.98 619.98 29.46 o -3 8 17 16.87 14.75 19.58 < 3 5 17 16.88 20.47 19.63 < -2 8 17 1232.96 1203.61 72.92 o 2 6 17 1229.14 1138.87 47.54 o -1 8 17 40.76 53.12 18.41 < 1 7 17 40.86 41.31 16.86 < 0 8 17 1.01 2.72 23.32 < -9 9 17 2.29 2.39 24.17 < -8 9 17 18.94 25.90 19.02 < -9 8 17 18.95 19.02 16.96 < -7 9 17 2775.74 2979.86 72.75 o -9 7 17 2772.35 2787.07 83.32 o -6 9 17 817.55 843.10 32.72 o -9 6 17 817.29 867.69 31.45 o -5 9 17 87.17 85.82 21.08 o -9 5 17 87.28 83.72 19.16 o -4 9 17 2367.19 2395.00 104.92 o 4 5 17 2368.58 2437.74 55.59 o -3 9 17 6.96 8.24 19.02 < 3 6 17 6.92 16.91 19.34 < -2 9 17 66.89 61.18 18.55 o 2 7 17 66.72 63.99 15.18 o -1 9 17 1287.02 1252.77 45.94 o 1 8 17 1282.95 1351.69 60.14 o 0 9 17 0.91 2.90 15.41 < -10 10 17 45.69 48.48 14.57 o -9 10 17 1219.30 1271.64 29.94 o -10 9 17 1220.79 1231.98 31.36 o -8 10 17 44.06 40.47 25.48 < -10 8 17 43.94 34.38 16.35 < -7 10 17 41.51 48.53 26.79 < -10 7 17 41.55 52.65 17.52 o -6 10 17 1667.81 1627.07 94.57 o -10 6 17 1664.41 1720.22 72.44 o -5 10 17 207.12 214.71 21.84 o 5 5 17 207.56 223.41 29.06 o -4 10 17 16.05 10.35 17.94 < 4 6 17 16.03 16.72 16.72 < -3 10 17 1342.34 1394.82 35.86 o 3 7 17 1346.57 1319.49 56.77 o -2 10 17 591.16 615.75 26.09 o 2 8 17 590.86 614.91 20.45 o -1 10 17 26.23 26.56 15.55 < 1 9 17 26.11 22.48 12.55 < 0 10 17 839.18 807.51 21.32 o -11 11 17 2787.44 2775.55 88.94 o -10 11 17 467.92 468.57 18.53 o -11 10 17 467.68 478.67 23.73 o -9 11 17 7.67 7.45 21.08 < -11 9 17 7.68 3.56 13.68 < -8 11 17 1242.81 1226.83 45.22 o -11 8 17 1243.82 1260.45 31.22 o -7 11 17 85.80 95.80 25.86 o -11 7 17 86.18 94.45 16.49 o -6 11 17 18.12 22.62 16.58 < -11 6 17 18.09 13.11 11.05 < -5 11 17 2234.89 2250.99 96.71 o 5 6 17 2238.04 2203.83 44.33 o -4 11 17 371.76 368.35 22.27 o 4 7 17 371.77 379.56 28.60 o -3 11 17 121.90 115.31 17.48 o 3 8 17 121.81 131.75 12.88 o -2 11 17 3149.41 3206.25 78.71 o 2 9 17 3147.20 3125.99 41.04 o -1 11 17 158.02 158.91 12.84 o 1 10 17 157.82 145.03 12.42 o 0 11 17 4.77 2.53 11.29 < -12 12 17 600.06 569.20 24.09 o -11 12 17 79.22 70.23 17.29 o -12 11 17 79.38 77.73 10.64 o -10 12 17 1374.70 1401.68 40.29 o -12 10 17 1373.93 1300.56 48.24 o -9 12 17 39.76 27.92 18.83 < -12 9 17 39.92 36.63 12.23 < -8 12 17 22.39 19.34 19.77 < -12 8 17 22.35 22.11 12.79 < -7 12 17 778.26 798.91 36.52 o -12 7 17 780.40 746.73 23.48 o -6 12 17 54.05 57.76 21.83 < 6 6 17 54.05 49.09 10.07 o -5 12 17 21.17 16.21 10.40 < 5 7 17 21.22 14.15 12.55 < -4 12 17 893.17 847.29 36.89 o 4 8 17 889.46 874.56 18.64 o -3 12 17 499.34 490.32 15.86 o 3 9 17 499.84 489.36 14.92 o -2 12 17 45.25 43.42 9.18 o 2 10 17 45.25 46.98 9.23 o -1 12 17 1108.94 1035.41 18.02 o 1 11 17 1106.55 1055.40 17.82 o 0 12 17 81.08 73.75 9.37 o -11 13 17 436.70 394.01 14.59 o -13 11 17 437.06 385.15 19.76 o -10 13 17 11.32 8.29 9.84 < -13 10 17 11.30 9.37 8.71 < -9 13 17 1907.40 1928.87 30.43 o -13 9 17 1905.34 1869.14 93.43 o -8 13 17 666.23 667.04 31.74 o -13 8 17 665.63 654.34 42.63 o -7 13 17 103.52 93.15 12.32 o -13 7 17 103.43 97.41 11.67 o -6 13 17 1511.82 1533.01 25.89 o 6 7 17 1513.65 1410.67 118.79 o -5 13 17 165.99 161.87 13.87 o 5 8 17 166.14 161.55 14.81 o -4 13 17 18.89 19.06 8.15 < 4 9 17 18.87 20.28 9.84 < -3 13 17 822.90 760.59 19.31 o 3 10 17 824.92 722.59 18.19 o -2 13 17 118.23 113.45 9.93 o 2 11 17 118.20 111.86 13.36 o -9 14 17 113.54 105.16 14.25 o -14 9 17 113.25 108.47 13.59 o -8 14 17 837.78 773.64 26.02 o -14 8 17 833.30 830.98 26.26 o -7 14 17 242.18 222.00 17.07 o 7 7 17 242.32 243.25 17.44 o 6 8 17 2.69 4.54 11.80 < -5 14 17 1553.06 1453.34 31.89 o -3 3 18 1602.23 1738.41 53.34 o -4 4 18 100.67 129.77 24.41 o -4 3 18 55.96 32.46 25.16 < -5 5 18 3.06 9.79 20.56 < -5 4 18 1219.86 1301.27 49.25 o -5 3 18 657.47 695.29 42.09 o -2 5 18 129.68 142.15 22.54 o -1 5 18 1523.00 1448.64 45.31 o 0 5 18 1.20 1.55 17.84 < -6 6 18 2055.65 2185.82 52.15 o -6 5 18 127.48 159.44 25.35 o -6 4 18 33.37 34.52 25.01 < 3 3 18 1234.89 1174.09 50.59 o -2 6 18 772.96 737.13 36.52 o -1 6 18 9.99 8.34 18.74 < 1 5 18 9.96 9.70 16.30 < 0 6 18 1835.68 1826.33 48.96 o -7 7 18 307.29 309.02 16.69 o -6 7 18 68.21 63.10 19.39 o -7 6 18 68.08 68.39 21.69 o -5 7 18 3020.07 3186.83 57.78 o -7 5 18 3018.93 3257.01 70.52 o -4 7 18 829.02 865.52 33.90 o -7 4 18 828.95 897.38 44.18 o -3 7 18 24.04 23.37 20.61 < 3 4 18 24.10 28.76 26.65 < -2 7 18 2345.07 2313.86 57.05 o 2 5 18 2344.44 2346.42 53.37 o -1 7 18 191.96 166.83 22.59 o 1 6 18 191.92 191.66 21.28 o 0 7 18 102.89 104.80 20.43 o -8 8 18 160.18 175.21 13.12 o -7 8 18 1069.93 1128.51 35.93 o -8 7 18 1073.53 1063.22 51.29 o -6 8 18 38.80 40.75 17.42 < -8 6 18 38.88 34.80 19.63 < -5 8 18 1.89 18.50 17.70 < -8 5 18 1.89 11.43 22.34 < -4 8 18 1519.06 1565.77 42.22 o 4 4 18 1514.82 1600.12 53.09 o -3 8 18 69.15 65.82 14.24 o 3 5 18 69.14 68.07 25.48 < -2 8 18 21.05 25.81 12.55 < 2 6 18 21.00 33.30 14.47 < -1 8 18 1732.72 1784.59 79.84 o 1 7 18 1734.55 1683.56 98.56 o 0 8 18 877.44 848.44 25.83 o -9 9 18 2997.03 2965.26 65.97 o -8 9 18 593.33 559.39 26.75 o -9 8 18 593.25 562.48 17.79 o -7 9 18 85.12 103.44 18.04 o -9 7 18 85.10 88.08 12.23 o -6 9 18 1789.31 1884.04 44.75 o -9 6 18 1787.17 1838.12 49.58 o -5 9 18 72.30 83.06 19.11 o -9 5 18 72.53 61.75 22.16 < -4 9 18 92.04 84.66 19.02 o 4 5 18 92.14 88.55 23.33 o -3 9 18 1181.27 1121.36 26.37 o 3 6 18 1182.03 1135.01 55.90 o -2 9 18 116.73 116.86 13.12 o 2 7 18 116.58 119.52 14.29 o -1 9 18 86.32 80.72 10.45 o 1 8 18 86.25 90.93 13.82 o 0 9 18 3011.84 2917.32 51.59 o -9 10 18 65.79 65.26 14.29 o -10 9 18 65.74 63.67 8.95 o -8 10 18 1174.56 1137.96 32.55 o -10 8 18 1174.27 1113.18 30.19 o -7 10 18 287.79 324.01 22.13 o -10 7 18 287.76 302.67 22.78 o -6 10 18 72.15 107.14 17.10 o -10 6 18 72.24 76.36 18.32 o -5 10 18 935.46 880.38 31.52 o 5 5 18 937.01 911.20 35.90 o -4 10 18 366.44 350.89 22.65 o 4 6 18 366.74 341.22 23.59 o -3 10 18 31.38 22.91 10.59 < 3 7 18 31.32 31.20 10.87 < -2 10 18 841.22 807.00 17.34 o 2 8 18 840.24 808.45 37.72 o -1 10 18 599.16 547.93 17.93 o 1 9 18 599.48 548.98 19.20 o 0 10 18 42.64 34.24 8.99 o -8 11 18 16.16 9.56 12.60 < -11 8 18 16.19 17.66 11.76 < -7 11 18 1950.12 1912.94 38.57 o -11 7 18 1946.57 2002.69 42.36 o -6 11 18 546.87 520.86 23.56 o -11 6 18 546.40 577.14 26.52 o -5 11 18 147.66 143.72 16.45 o 5 6 18 147.97 153.81 19.31 o -4 11 18 2452.32 2380.24 41.31 o 4 7 18 2455.26 2433.33 49.14 o -3 11 18 40.09 42.49 7.64 o 3 8 18 40.00 37.99 15.04 < -2 11 18 8.65 10.59 8.24 < 2 9 18 8.65 4.07 12.55 < -12 7 18 63.69 79.27 12.70 o 6 6 18 993.01 1008.75 28.17 o 5 7 18 374.48 354.05 18.95 o 1 1 19 71.24 75.80 17.29 o -3 2 19 1448.82 1504.89 39.14 o 1 2 19 621.37 565.89 30.08 o -4 3 19 122.24 141.92 17.52 o 2 2 19 48.19 53.73 18.50 < 1 3 19 1284.16 1212.68 41.49 o -5 4 19 67.61 74.07 15.69 o -5 3 19 1705.27 1786.35 43.59 o 2 3 19 186.12 187.21 22.45 o 1 4 19 27.51 27.96 19.25 < 0 5 19 929.03 922.30 37.35 o -6 5 19 751.43 756.20 24.99 o -6 4 19 380.83 385.44 22.51 o 3 3 19 6.32 12.46 16.02 < 2 4 19 1787.51 1828.41 46.34 o 1 5 19 99.35 96.09 20.05 o 0 6 19 0.04 2.20 17.42 < -7 5 19 33.61 32.41 12.98 < -7 4 19 1700.19 1738.08 40.21 o 3 4 19 304.82 308.03 22.83 o 2 5 19 93.77 119.18 19.16 o -1 7 19 1073.40 1062.62 35.75 o 1 6 19 1071.51 1053.45 34.88 o 0 7 19 55.92 58.28 15.79 o -8 5 19 73.31 68.59 13.45 o 4 4 19 45.94 37.38 14.43 < 3 5 19 1113.05 1130.82 33.37 o -2 8 19 878.79 789.34 30.13 o 2 6 19 878.69 891.63 30.08 o -1 8 19 27.23 32.79 13.44 < 1 7 19 27.20 32.55 13.68 < 0 8 19 980.49 957.35 28.18 o 4 5 19 581.30 571.90 22.16 o -3 9 19 97.96 91.37 14.57 o 3 6 19 97.99 82.42 13.31 o -2 9 19 2166.23 2020.66 38.26 o loop_ _twin_refln_datum_id _twin_refln_individual_id _twin_refln_index_h _twin_refln_index_k _twin_refln_index_l _twin_refln_f_squared_calc _twin_refln_f_squared_meas _twin_refln_f_squared_sigma _twin_refln_include_status ? ? ? ? ? ? ? ? ?