#------------------------------------------------------------------------------ #$Date: 2018-02-21 09:12:16 +0200 (Wed, 21 Feb 2018) $ #$Revision: 206530 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/23/2242390.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_2242390 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 17.1509 _cell_length_b 17.1509 _cell_length_c 11.9033 _exptl_crystal_F_000 1472.00 _reflns_d_resolution_high 0.7965 _cod_data_source_file xu5917Isup2.hkl _cod_data_source_block I _shelx_title ' shelxt_a.res in I-4' _shelx_refln_list_code 4 _shelx_f_calc_maximum 299.68 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' 'y, -x, -z' '-y, x, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+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 1 1 0 1473.78 1749.57 62.16 o 0 2 0 12940.36 14956.22 233.37 o 2 2 0 15231.80 16550.07 258.70 o -1 3 0 21295.88 22237.76 111.88 o 1 3 0 3965.32 3991.72 67.44 o 3 3 0 1187.16 1208.28 39.61 o -2 4 0 86928.97 85390.68 385.20 o 0 4 0 163.57 360.42 36.39 o 2 4 0 27092.49 28637.41 207.54 o 4 4 0 2111.55 2068.34 38.60 o -3 5 0 15332.40 15879.05 239.94 o -1 5 0 77982.75 77389.55 672.06 o 1 5 0 539.87 471.77 29.67 o 3 5 0 7072.90 7420.42 64.09 o 5 5 0 272.34 333.82 25.27 o -4 6 0 4089.05 4266.41 98.65 o -2 6 0 37.13 49.43 23.23 o 0 6 0 8882.25 9140.46 245.18 o 2 6 0 970.86 1110.11 30.01 o 4 6 0 451.83 367.36 27.84 o 6 6 0 1121.50 1142.95 29.06 o -5 7 0 882.42 979.59 29.49 o -3 7 0 109.29 135.16 24.57 o -1 7 0 3674.12 3872.88 93.74 o 1 7 0 0.00 20.79 24.16 o 3 7 0 994.85 1066.53 59.35 o 5 7 0 19.74 30.48 23.26 o 7 7 0 89.41 131.65 23.31 o -6 8 0 216.76 243.22 24.53 o -4 8 0 1292.92 1474.56 50.26 o -2 8 0 2584.52 2907.84 71.56 o 0 8 0 2281.92 2447.56 92.36 o 2 8 0 1766.94 1874.45 77.96 o 4 8 0 245.70 267.28 24.67 o 6 8 0 956.40 961.65 26.67 o 8 8 0 0.90 17.24 25.10 o -7 9 0 892.26 874.77 33.30 o -5 9 0 3566.03 3464.24 55.85 o -3 9 0 234.46 289.57 26.85 o -1 9 0 1591.57 1624.03 40.07 o 1 9 0 156.38 143.63 24.39 o 3 9 0 968.09 980.77 28.79 o 5 9 0 1886.71 1840.45 29.61 o 7 9 0 305.22 332.84 24.47 o 9 9 0 423.52 458.77 27.11 o -8 10 0 92.43 112.08 23.71 o -6 10 0 31.07 45.64 21.68 o -4 10 0 597.88 574.81 28.01 o -2 10 0 121.47 136.42 26.10 o 0 10 0 66.71 47.47 22.80 o 2 10 0 298.24 303.47 26.20 o 4 10 0 10.73 9.60 21.87 o 6 10 0 81.27 83.34 22.39 o 8 10 0 114.17 108.06 23.18 o 10 10 0 4725.65 4692.99 126.56 o -9 11 0 1516.91 1548.20 37.48 o -7 11 0 5.09 -8.29 26.33 o -5 11 0 582.46 606.45 27.53 o -3 11 0 779.71 755.63 38.22 o -1 11 0 2.11 21.60 26.52 o 1 11 0 4.74 17.57 18.75 o 3 11 0 370.23 380.02 25.15 o 5 11 0 665.88 746.51 24.55 o 7 11 0 409.91 440.40 24.55 o 9 11 0 109.83 111.67 26.64 o 11 11 0 1.31 18.28 23.43 o -10 12 0 1095.65 1092.73 32.34 o -8 12 0 847.75 828.35 26.47 o -6 12 0 2049.64 2057.24 69.41 o -4 12 0 47.36 55.38 25.51 o -2 12 0 2207.91 2250.16 102.20 o 0 12 0 165.44 188.00 30.22 o 2 12 0 142.70 187.92 25.77 o 4 12 0 13.32 37.82 24.62 o 6 12 0 0.01 39.51 22.15 o 8 12 0 534.64 526.56 26.08 o 10 12 0 112.19 124.90 25.33 o 12 12 0 268.04 253.06 26.20 o -11 13 0 174.26 195.18 25.73 o -9 13 0 152.19 141.53 26.41 o -7 13 0 829.71 789.89 27.86 o -5 13 0 3053.28 2937.28 90.77 o -3 13 0 753.65 719.33 37.98 o -1 13 0 14.22 2.99 30.67 o 1 13 0 4.60 22.37 21.43 o 3 13 0 43.81 100.80 26.02 o 5 13 0 23.38 33.31 24.99 o 7 13 0 219.08 271.22 25.16 o 9 13 0 322.95 324.89 25.48 o 11 13 0 453.53 477.76 28.56 o 13 13 0 154.43 169.35 27.86 o -12 14 0 43.38 34.35 24.43 o -10 14 0 88.59 92.53 23.35 o -8 14 0 785.10 746.30 33.19 o -6 14 0 57.90 76.61 25.42 o -4 14 0 438.13 384.33 27.87 o -2 14 0 293.61 276.81 28.92 o 0 14 0 481.40 499.62 41.24 o 2 14 0 609.28 565.46 41.50 o 4 14 0 28.74 64.74 26.74 o 6 14 0 184.20 209.46 25.86 o 8 14 0 483.34 504.49 24.48 o 10 14 0 1032.10 1063.95 41.09 o 12 14 0 186.64 186.24 62.85 o 14 14 0 0.02 -2.00 34.73 o -13 15 0 38.25 2.53 38.20 o -11 15 0 84.08 75.14 33.62 o -9 15 0 131.55 104.93 24.95 o -7 15 0 416.70 372.54 29.10 o -5 15 0 86.48 109.31 26.63 o -3 15 0 51.07 47.64 31.70 o -1 15 0 14.60 35.69 35.44 o 1 15 0 49.03 65.58 37.83 o 3 15 0 56.73 21.69 37.14 o 5 15 0 0.35 17.51 24.94 o 7 15 0 1096.69 1019.97 57.60 o 9 15 0 448.91 422.57 26.80 o 11 15 0 106.04 128.22 35.53 o 13 15 0 138.98 155.27 35.21 o 15 15 0 29.20 32.62 42.21 o -14 16 0 102.74 56.14 41.78 o -12 16 0 15.74 -9.15 34.91 o -10 16 0 59.69 52.22 30.38 o -8 16 0 59.41 79.87 33.13 o -6 16 0 171.78 149.58 28.76 o -4 16 0 2573.74 2441.32 136.88 o -2 16 0 0.75 27.58 35.44 o 0 16 0 184.47 135.00 35.69 o 2 16 0 667.02 693.37 42.10 o 4 16 0 14.18 -32.19 40.05 o 6 16 0 263.73 207.84 40.99 o 8 16 0 298.62 311.25 41.76 o 10 16 0 6.14 34.76 36.98 o 12 16 0 127.59 140.77 41.36 o 14 16 0 54.95 10.35 44.19 o -13 17 0 1.09 37.72 41.46 o -11 17 0 0.08 18.46 35.38 o -9 17 0 7.05 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50.38 43.72 o 2 20 0 1.01 -17.08 41.41 o 4 20 0 27.43 26.13 42.61 o 6 20 0 33.99 32.96 44.23 o -3 21 0 9.26 -18.87 44.66 o -1 21 0 11.05 93.08 53.20 o 1 21 0 0.50 -21.01 42.61 o 3 21 0 11.51 20.15 43.98 o 1 0 1 12491.10 12218.67 320.39 o 3 0 1 25633.54 25146.22 2596.60 o 5 0 1 1678.59 1751.34 72.06 o 7 0 1 1057.48 1037.79 44.21 o 9 0 1 2046.47 2104.42 74.29 o 11 0 1 1069.52 1149.98 29.62 o 13 0 1 90.12 136.89 26.23 o 15 0 1 791.76 763.05 30.48 o 17 0 1 902.12 966.96 44.66 o 19 0 1 8.72 -39.02 39.02 o 21 0 1 7.73 51.66 44.15 o -20 1 1 2.04 72.41 41.76 o -18 1 1 116.57 58.49 40.05 o -16 1 1 6.28 47.76 25.15 o -14 1 1 35.13 10.11 26.11 o -12 1 1 583.01 613.65 28.12 o -10 1 1 1300.45 1286.70 31.09 o -8 1 1 1001.89 977.37 30.16 o -6 1 1 1348.39 1324.65 34.32 o -4 1 1 8074.06 8651.52 79.29 o -2 1 1 9777.19 10265.28 348.82 o 0 1 1 12514.17 12612.62 589.54 o 2 1 1 4161.07 4063.25 80.48 o 6 1 1 4090.87 3909.91 136.85 o 8 1 1 5096.79 5035.04 207.43 o 10 1 1 806.34 857.08 31.23 o 12 1 1 215.71 175.59 23.44 o 14 1 1 582.19 573.42 29.39 o 16 1 1 547.60 497.83 39.71 o 18 1 1 112.20 131.84 38.68 o 20 1 1 27.50 47.31 41.33 o -21 2 1 1.08 -33.73 41.84 o -19 2 1 67.87 58.32 41.41 o -17 2 1 338.54 318.86 27.46 o -15 2 1 189.04 210.62 26.13 o -13 2 1 148.13 171.65 40.05 o -11 2 1 1112.97 1095.87 55.38 o -9 2 1 5286.20 5496.90 47.01 o -7 2 1 870.10 862.42 30.76 o -5 2 1 652.48 688.93 32.97 o -3 2 1 13182.21 13382.06 91.98 o -1 2 1 4163.61 3905.20 142.73 o 1 2 1 9714.82 10135.86 132.70 o 3 2 1 31646.59 32554.12 1822.45 o 5 2 1 14255.13 14245.54 219.05 o 7 2 1 19274.46 19790.09 436.00 o 9 2 1 7796.69 7898.04 268.07 o 11 2 1 2052.52 2010.76 83.75 o 13 2 1 1198.21 1177.75 44.01 o 15 2 1 162.62 152.42 38.94 o 17 2 1 63.35 81.04 39.79 o 19 2 1 95.33 100.08 39.02 o 21 2 1 3.12 32.62 45.00 o -20 3 1 185.27 105.63 43.04 o -18 3 1 301.80 200.41 41.41 o -16 3 1 16.75 40.32 26.56 o -14 3 1 80.17 109.50 26.08 o -12 3 1 500.62 518.34 27.96 o -10 3 1 1288.16 1291.98 31.67 o -8 3 1 1388.35 1433.92 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33.54 o 17 4 1 2.82 12.58 31.80 o 19 4 1 1.85 14.94 41.76 o 21 4 1 72.76 22.37 43.38 o -20 5 1 86.28 29.80 43.89 o -18 5 1 82.14 91.21 28.74 o -16 5 1 756.84 743.32 29.94 o -14 5 1 356.02 338.39 26.90 o -12 5 1 52.27 67.85 24.60 o -10 5 1 242.15 272.00 24.52 o -8 5 1 971.91 980.40 29.24 o -6 5 1 2281.69 2267.16 35.42 o -4 5 1 9140.91 9151.65 108.35 o -2 5 1 14206.18 14522.52 225.35 o 0 5 1 1673.42 1736.61 50.80 o 2 5 1 666.16 700.89 52.09 o 4 5 1 1281.49 1346.21 37.35 o 6 5 1 6181.69 6315.90 79.77 o 8 5 1 1067.76 1041.24 25.49 o 10 5 1 784.10 745.73 28.81 o 12 5 1 229.87 231.83 33.08 o 14 5 1 2947.35 2810.99 127.23 o 16 5 1 107.72 122.45 37.14 o 18 5 1 74.89 76.54 35.85 o 20 5 1 148.62 120.91 45.00 o -19 6 1 84.50 93.93 41.84 o -17 6 1 63.33 29.82 41.46 o -15 6 1 401.92 414.08 27.20 o -13 6 1 392.40 367.68 27.77 o -11 6 1 1506.60 1529.66 30.29 o -9 6 1 2318.53 2211.06 58.56 o -7 6 1 412.84 381.96 26.33 o -5 6 1 6173.92 6255.26 79.19 o -3 6 1 2075.00 2032.68 35.99 o -1 6 1 4036.38 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9 1 118.02 115.83 31.24 o 18 9 1 10.60 0.25 39.16 o -19 10 1 19.40 60.29 47.90 o -17 10 1 15.18 41.19 31.24 o -15 10 1 220.37 180.30 27.90 o -13 10 1 297.33 259.80 26.63 o -11 10 1 1121.45 1120.12 55.22 o -9 10 1 106.02 116.50 22.50 o -7 10 1 1228.17 1220.94 30.76 o -5 10 1 784.40 754.62 27.38 o -3 10 1 5139.17 5186.11 100.53 o -1 10 1 809.23 832.94 31.33 o 1 10 1 1303.17 1310.35 81.72 o 3 10 1 1299.81 1198.80 82.74 o 5 10 1 246.66 263.37 26.62 o 7 10 1 330.07 345.61 27.04 o 9 10 1 135.22 127.40 23.87 o 11 10 1 169.44 161.54 28.63 o 13 10 1 147.79 171.44 35.60 o 15 10 1 72.28 97.15 32.65 o 17 10 1 5.07 48.11 33.84 o 19 10 1 19.08 10.93 37.07 o -18 11 1 91.57 76.94 44.57 o -16 11 1 4.73 26.17 27.48 o -14 11 1 282.48 257.24 26.58 o -12 11 1 4.21 24.05 24.04 o -10 11 1 172.12 167.87 24.15 o -8 11 1 415.53 411.31 27.12 o -6 11 1 366.37 350.12 27.27 o -4 11 1 1251.79 1280.27 33.31 o -2 11 1 2053.94 1985.03 36.82 o 0 11 1 1077.35 1062.52 35.46 o 2 11 1 1105.43 1032.68 37.02 o 4 11 1 357.35 325.63 33.54 o 6 11 1 1493.37 1510.05 81.51 o 8 11 1 326.09 298.97 39.28 o 10 11 1 1127.63 1108.41 103.88 o 12 11 1 332.57 373.69 33.01 o 14 11 1 60.86 40.10 30.87 o 16 11 1 9.52 2.06 32.83 o 18 11 1 92.10 89.64 41.66 o -17 12 1 26.28 46.73 29.85 o -15 12 1 111.36 130.59 27.73 o -13 12 1 13.18 47.31 25.70 o -11 12 1 331.51 333.07 27.35 o -9 12 1 1658.97 1664.83 34.91 o -7 12 1 1892.31 1876.52 77.10 o -5 12 1 221.68 241.86 28.98 o -3 12 1 1297.14 1171.12 33.24 o -1 12 1 218.45 185.87 29.93 o 1 12 1 580.52 557.84 35.33 o 3 12 1 506.58 471.78 27.93 o 5 12 1 54.66 31.84 33.35 o 7 12 1 228.29 220.98 32.97 o 9 12 1 42.59 64.64 29.66 o 11 12 1 3.91 4.08 30.64 o 13 12 1 84.37 73.50 38.85 o 15 12 1 13.20 5.07 33.54 o 17 12 1 50.64 28.92 35.86 o -16 13 1 65.35 43.05 29.41 o -14 13 1 127.75 138.35 26.82 o -12 13 1 84.14 81.36 26.40 o -10 13 1 148.77 177.82 26.52 o -8 13 1 320.43 301.86 25.55 o -6 13 1 359.37 361.46 26.50 o -4 13 1 532.12 531.97 28.30 o -2 13 1 1192.53 1175.49 35.52 o 0 13 1 90.35 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