#------------------------------------------------------------------------------ #$Date: 2018-01-30 09:37:16 +0200 (Tue, 30 Jan 2018) $ #$Revision: 205884 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/88/1548832.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_1548832 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 20.8533 _cell_length_b 9.9698 _cell_length_c 23.4151 _exptl_crystal_F_000 2496.00 _reflns_d_resolution_high 0.7414 _cod_data_source_file wm4065Isup2.hkl _cod_data_source_block I _shelx_title ' hd6806 in Pna2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 644.37 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' '-x+1/2, y+1/2, z+1/2' 'x+1/2, -y+1/2, 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 2 0 -31 152.14 16.98 95.94 o 0 1 -31 45.75 184.26 136.95 o 1 1 -31 23.07 160.29 110.45 o 2 1 -31 5.09 -52.66 204.36 o 3 1 -31 17.37 241.33 89.71 o 0 0 -30 212.89 471.32 127.70 o 2 0 -30 287.30 280.80 91.42 o 4 0 -30 377.34 499.19 198.13 o 6 0 -30 58.52 173.97 94.12 o 1 1 -30 116.42 29.12 64.66 o 2 1 -30 1.14 -61.75 94.29 o 3 1 -30 47.40 104.42 77.87 o 4 1 -30 89.79 -25.35 73.93 o 5 1 -30 151.74 278.96 80.74 o 6 1 -30 3.15 146.93 92.65 o 7 1 -30 49.43 133.88 90.64 o 0 2 -30 153.56 261.97 204.00 o 1 2 -30 139.04 119.41 92.13 o 2 2 -30 42.03 -1.76 75.31 o 3 2 -30 18.70 285.20 73.04 o 4 2 -30 16.29 28.18 68.21 o 5 2 -30 24.44 48.02 70.44 o 6 2 -30 36.10 220.01 102.47 o 1 3 -30 1.14 19.53 78.81 o 2 3 -30 139.93 134.59 103.87 o 3 3 -30 44.70 -66.07 75.97 o 4 3 -30 52.54 148.37 85.98 o 2 0 -29 202.54 47.42 152.07 o 4 0 -29 77.88 -94.02 94.02 o 6 0 -29 76.65 93.58 96.38 o 8 0 -29 315.44 367.36 97.77 o 10 0 -29 101.38 45.51 261.81 o 0 1 -29 59.29 125.42 88.80 o 1 1 -29 222.46 479.62 147.62 o 2 1 -29 68.81 115.88 72.97 o 3 1 -29 253.71 253.99 74.42 o 4 1 -29 9.09 225.29 101.91 o 5 1 -29 603.65 642.63 112.97 o 6 1 -29 9.41 89.52 99.07 o 7 1 -29 47.59 3.16 69.81 o 8 1 -29 26.64 -88.72 88.72 o 9 1 -29 7.05 -85.09 85.09 o 10 1 -29 14.27 -11.23 78.71 o 1 2 -29 69.65 117.73 197.78 o 2 2 -29 59.44 -75.37 75.37 o 3 2 -29 122.20 256.62 89.11 o 4 2 -29 261.88 63.88 97.71 o 5 2 -29 13.50 80.11 79.02 o 6 2 -29 18.04 -6.61 89.41 o 7 2 -29 3.76 -43.11 97.14 o 8 2 -29 210.89 379.50 148.33 o 9 2 -29 88.18 -71.82 84.58 o 0 3 -29 174.48 390.00 91.06 o 1 3 -29 109.06 143.95 98.36 o 2 3 -29 149.01 11.85 73.06 o 3 3 -29 254.05 388.12 173.41 o 4 3 -29 43.76 9.72 76.25 o 5 3 -29 342.74 651.26 145.84 o 6 3 -29 235.45 261.94 92.30 o 7 3 -29 54.11 70.96 83.74 o 8 3 -29 23.26 286.25 97.49 o 1 4 -29 136.50 138.45 87.18 o 2 4 -29 74.45 108.46 89.08 o 3 4 -29 202.33 170.40 135.88 o 4 4 -29 74.78 93.93 67.32 o 5 4 -29 162.92 198.13 59.23 o 6 4 -29 72.09 10.32 159.36 o 0 0 -28 3214.59 3364.00 141.93 o 2 0 -28 44.42 32.75 118.81 o 4 0 -28 21.91 113.18 97.34 o 6 0 -28 270.00 22.49 97.28 o 8 0 -28 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184.69 337.31 257.00 o 1 4 -27 54.44 34.63 65.69 o 2 4 -27 38.60 149.25 57.74 o 3 4 -27 495.68 584.74 149.93 o 4 4 -27 47.37 25.26 76.60 o 5 4 -27 183.64 127.03 95.69 o 6 4 -27 175.25 35.43 69.64 o 7 4 -27 64.75 -34.01 68.49 o 8 4 -27 181.64 264.04 75.73 o 9 4 -27 80.95 67.82 72.51 o 10 4 -27 156.36 134.73 92.83 o 11 4 -27 365.81 420.49 78.73 o 0 5 -27 13.34 22.32 89.64 o 1 5 -27 62.89 43.12 60.12 o 2 5 -27 321.32 237.60 55.10 o 3 5 -27 39.24 112.42 94.98 o 4 5 -27 83.48 148.66 61.54 o 5 5 -27 51.56 -66.34 80.21 o 6 5 -27 132.72 66.69 79.31 o 7 5 -27 10.67 -19.70 70.25 o 8 5 -27 6.90 -81.19 81.19 o 9 5 -27 26.08 -70.96 70.96 o 1 6 -27 46.85 69.22 43.81 o 2 6 -27 91.36 208.29 52.95 o 3 6 -27 623.55 410.45 48.84 o 4 6 -27 77.81 -5.92 49.72 o 5 6 -27 27.83 -4.24 67.29 o 6 6 -27 19.62 21.66 64.49 o 0 0 -26 836.68 1319.70 137.31 o 2 0 -26 983.83 799.07 274.61 o 4 0 -26 338.85 614.17 83.42 o 6 0 -26 8.42 -82.84 82.84 o 8 0 -26 1024.54 1151.14 454.96 o 10 0 -26 345.27 863.68 142.64 o 12 0 -26 82.72 98.18 148.69 o 14 0 -26 43.89 -81.10 156.87 o 1 1 -26 946.54 1181.03 239.93 o 2 1 -26 62.63 122.04 75.80 o 3 1 -26 1186.86 1654.41 224.19 o 4 1 -26 60.57 -55.89 84.24 o 5 1 -26 830.36 1270.41 70.34 o 6 1 -26 75.03 -73.77 73.77 o 7 1 -26 22.88 -73.63 73.63 o 8 1 -26 53.52 242.74 89.00 o 9 1 -26 686.04 1123.21 168.56 o 10 1 -26 182.59 102.81 97.22 o 11 1 -26 101.93 563.45 145.84 o 12 1 -26 155.03 -102.74 102.74 o 13 1 -26 4.82 105.29 158.65 o 14 1 -26 135.43 281.28 110.42 o 15 1 -26 67.06 -15.82 363.90 o 0 2 -26 277.72 155.08 84.96 o 1 2 -26 397.94 557.18 69.23 o 2 2 -26 234.82 399.09 149.04 o 3 2 -26 4.53 61.80 98.36 o 4 2 -26 402.30 374.06 66.50 o 5 2 -26 151.87 77.17 67.98 o 6 2 -26 69.03 59.70 181.41 o 7 2 -26 476.75 644.46 177.50 o 8 2 -26 159.61 271.84 71.40 o 9 2 -26 60.09 143.26 168.43 o 10 2 -26 9.90 -83.60 83.60 o 11 2 -26 13.81 80.48 107.52 o 12 2 -26 102.97 78.74 319.25 o 13 2 -26 29.29 -96.57 112.17 o 14 2 -26 199.52 344.41 109.97 o 1 3 -26 261.94 579.34 102.80 o 2 3 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379.77 44.59 o 24 6 2 66.88 -6.55 79.55 o 1 7 2 487.42 555.13 95.87 o 2 7 2 9859.56 9775.93 109.51 o 3 7 2 338.83 527.12 131.64 o 4 7 2 4023.73 4360.48 206.89 o 5 7 2 494.75 885.50 165.70 o 6 7 2 2339.84 2750.49 149.40 o 7 7 2 492.53 587.07 44.33 o 8 7 2 1517.34 1839.79 75.28 o 9 7 2 2615.97 3227.26 85.91 o 10 7 2 821.22 1477.26 48.84 o 11 7 2 646.66 768.88 46.80 o 12 7 2 170.83 475.36 59.45 o 13 7 2 404.58 292.69 73.68 o 14 7 2 2176.62 2397.05 201.62 o 15 7 2 77.22 208.27 54.68 o 16 7 2 718.36 868.17 52.72 o 17 7 2 669.14 582.68 55.64 o 18 7 2 861.51 903.91 51.33 o 19 7 2 369.92 355.18 50.36 o 20 7 2 151.13 216.71 58.54 o 21 7 2 148.16 332.42 80.11 o 22 7 2 103.96 132.96 76.16 o 23 7 2 10.36 58.05 54.62 o 0 8 2 1979.82 2077.54 109.20 o 1 8 2 1207.89 1360.79 65.02 o 2 8 2 1874.91 1888.23 104.07 o 3 8 2 2424.58 2627.68 53.83 o 4 8 2 3813.16 4111.42 77.55 o 5 8 2 6562.43 6890.64 54.95 o 6 8 2 639.57 653.96 51.60 o 7 8 2 2147.96 2694.76 91.60 o 8 8 2 519.35 994.66 61.18 o 9 8 2 1559.79 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107.60 o 1 10 2 512.73 816.24 40.97 o 2 10 2 256.85 476.81 96.83 o 3 10 2 537.85 701.59 64.62 o 4 10 2 931.05 1055.32 85.73 o 5 10 2 5173.92 5834.72 167.54 o 6 10 2 637.15 515.22 52.12 o 7 10 2 1210.74 1648.02 201.51 o 8 10 2 1973.65 2184.25 78.19 o 9 10 2 334.90 716.08 74.27 o 10 10 2 30.37 170.89 140.15 o 11 10 2 319.26 129.22 77.94 o 12 10 2 592.02 573.82 86.14 o 13 10 2 963.66 626.57 174.85 o 14 10 2 372.10 450.77 95.32 o 15 10 2 129.43 250.46 59.58 o 16 10 2 346.86 178.62 65.42 o 17 10 2 241.24 180.48 67.01 o 18 10 2 256.05 0.31 70.88 o 1 11 2 2568.66 3068.07 90.42 o 2 11 2 3396.03 3919.37 152.42 o 3 11 2 451.82 676.31 51.68 o 4 11 2 1973.56 2174.14 69.71 o 5 11 2 511.89 665.14 68.36 o 6 11 2 387.67 280.94 65.88 o 7 11 2 1093.96 1256.58 92.49 o 8 11 2 383.49 374.01 228.72 o 9 11 2 594.16 582.30 76.91 o 10 11 2 148.13 71.32 183.02 o 11 11 2 617.11 430.67 65.21 o 12 11 2 40.62 -57.71 72.77 o 13 11 2 67.17 -19.35 144.95 o 14 11 2 630.13 523.34 62.81 o 15 11 2 155.32 183.72 76.21 o 0 12 2 1383.74 1171.84 424.01 o 1 12 2 211.90 383.09 152.60 o 2 12 2 70.81 174.99 58.01 o 3 12 2 1063.02 1296.09 61.99 o 4 12 2 164.34 267.85 52.27 o 5 12 2 177.93 212.25 67.87 o 6 12 2 104.82 88.44 91.06 o 7 12 2 122.29 257.34 88.99 o 8 12 2 460.67 515.02 93.42 o 9 12 2 165.22 143.28 56.62 o 10 12 2 111.32 -69.25 69.25 o 11 12 2 881.17 940.32 107.07 o 1 13 2 48.39 11.54 96.41 o 2 13 2 499.33 514.26 103.50 o 3 13 2 114.57 105.98 47.22 o 4 13 2 1415.79 918.65 355.54 o 5 13 2 75.33 201.59 59.06 o 2 0 3 38457.03 27953.74 12151.05 o 4 0 3 45964.71 43058.14 2825.98 o 6 0 3 8678.11 8243.41 36.64 o 8 0 3 17596.88 16795.23 200.62 o 10 0 3 24613.27 25894.73 237.97 o 12 0 3 4642.01 4680.73 94.80 o 14 0 3 12182.50 11098.28 990.85 o 16 0 3 5404.01 6105.63 247.58 o 18 0 3 1120.41 1234.18 68.65 o 20 0 3 64.00 278.88 70.08 o 22 0 3 1232.15 2107.55 209.87 o 24 0 3 340.74 116.26 220.19 o 26 0 3 450.86 290.38 103.69 o 1 1 3 1708.73 1407.71 107.60 o 2 1 3 4027.15 4088.15 135.88 o 3 1 3 1805.62 1611.51 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58.69 140.15 o 1 13 3 230.14 637.70 193.33 o 2 13 3 113.78 -5.18 101.82 o 3 13 3 99.39 109.14 161.49 o 4 13 3 90.16 147.98 137.66 o 2 0 4 5190.27 4939.02 180.53 o 4 0 4 49449.88 45643.23 2385.07 o 6 0 4 45850.52 43962.91 669.63 o 8 0 4 448.54 433.15 63.50 o 10 0 4 10002.03 10064.56 176.08 o 12 0 4 33928.49 31633.89 806.76 o 14 0 4 21133.35 20257.84 666.26 o 16 0 4 2348.21 2260.14 204.18 o 18 0 4 29.80 8.45 107.96 o 20 0 4 1172.49 1264.77 86.08 o 22 0 4 3381.38 3947.69 1353.85 o 24 0 4 1364.33 1202.44 534.11 o 26 0 4 237.15 244.96 78.97 o 1 1 4 12239.66 10440.85 101.91 o 2 1 4 308.71 309.75 20.97 o 3 1 4 4156.65 3775.67 44.64 o 4 1 4 4685.07 4873.19 30.21 o 5 1 4 25152.50 25620.25 320.68 o 6 1 4 5868.59 5493.56 357.85 o 7 1 4 21567.35 19546.25 105.99 o 8 1 4 809.76 651.85 80.97 o 9 1 4 63358.74 56929.75 2178.59 o 10 1 4 3130.72 3163.25 45.47 o 11 1 4 6505.17 6093.02 99.02 o 12 1 4 9159.25 9533.00 57.64 o 13 1 4 1466.07 1564.08 30.54 o 14 1 4 11.21 157.24 30.26 o 15 1 4 2428.62 2748.53 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5 428.36 350.71 57.85 o 22 5 5 758.45 502.97 61.73 o 23 5 5 1403.42 1241.08 68.67 o 24 5 5 180.38 81.06 59.39 o 25 5 5 49.85 -23.95 67.42 o 1 6 5 7735.00 7494.25 576.97 o 2 6 5 189.34 242.90 22.24 o 3 6 5 7646.71 8265.64 151.00 o 4 6 5 1517.23 1858.12 127.70 o 5 6 5 2029.52 2025.58 36.23 o 6 6 5 2737.09 2933.61 47.97 o 7 6 5 1855.27 1973.37 85.73 o 8 6 5 4049.61 4204.55 167.94 o 9 6 5 35020.43 37171.41 228.53 o 10 6 5 2373.33 2595.20 49.14 o 11 6 5 7201.59 8025.30 897.83 o 12 6 5 2101.26 1995.59 60.24 o 13 6 5 1790.85 1655.28 127.17 o 14 6 5 1523.16 1489.16 64.06 o 15 6 5 2344.83 2414.92 58.64 o 16 6 5 1828.70 2108.74 78.61 o 17 6 5 132.27 160.66 53.01 o 18 6 5 322.36 526.95 66.81 o 19 6 5 459.21 784.14 70.73 o 20 6 5 281.33 259.26 73.61 o 21 6 5 676.38 693.55 66.03 o 22 6 5 59.40 65.96 109.92 o 23 6 5 66.19 119.16 58.24 o 24 6 5 24.13 155.19 59.05 o 0 7 5 4602.57 4970.74 359.81 o 1 7 5 2582.43 2191.14 58.33 o 2 7 5 8853.50 8616.00 510.63 o 3 7 5 196.30 332.56 24.07 o 4 7 5 1017.12 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9 11283.67 9607.73 774.39 o 4 0 9 12406.26 12247.99 207.38 o 6 0 9 8187.95 8295.13 51.96 o 8 0 9 38369.83 36376.77 831.66 o 10 0 9 34871.82 33111.11 2554.75 o 12 0 9 6059.34 6051.12 131.26 o 14 0 9 212.25 21.18 124.14 o 16 0 9 14770.10 15064.10 326.37 o 18 0 9 1008.58 1071.18 161.67 o 20 0 9 258.52 285.01 110.81 o 22 0 9 376.94 478.96 390.04 o 24 0 9 925.46 1188.28 441.09 o 26 0 9 52.84 -62.17 176.08 o 0 1 9 267.83 214.14 43.75 o 1 1 9 8845.78 8369.50 409.61 o 2 1 9 2958.05 2685.66 39.15 o 3 1 9 9984.06 9101.17 448.38 o 4 1 9 86.54 191.57 58.99 o 5 1 9 35308.07 31652.36 724.24 o 6 1 9 3634.61 3349.42 39.71 o 7 1 9 121.34 178.34 42.21 o 8 1 9 4250.00 4808.50 44.97 o 9 1 9 423.82 456.95 24.59 o 10 1 9 360.66 537.79 52.75 o 11 1 9 383.31 467.40 24.29 o 12 1 9 1572.65 1910.47 57.79 o 13 1 9 958.65 1081.45 33.31 o 14 1 9 2689.44 2672.17 99.51 o 15 1 9 7474.18 7617.27 48.78 o 16 1 9 139.14 225.19 119.70 o 17 1 9 1524.60 1702.27 123.99 o 18 1 9 493.88 751.67 73.69 o 19 1 9 18.43 108.21 62.22 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