#------------------------------------------------------------------------------ #$Date: 2018-11-10 05:36:40 +0200 (Sat, 10 Nov 2018) $ #$Revision: 211888 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/27/2242720.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_2242720 _cell_angle_alpha 90.000 _cell_angle_beta 103.071 _cell_angle_gamma 90.000 _cell_length_a 16.9036 _cell_length_b 21.0036 _cell_length_c 9.6205 _exptl_crystal_F_000 1858.00 _reflns_d_resolution_high 0.8838 _cod_data_source_file wm5468Isup2.hkl _cod_data_source_block I _shelx_title ' BC46_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 631.60 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 9381.24 8044.31 191.00 o 3 0 0 25076.18 24944.03 440.04 o 4 0 0 35929.82 35641.16 516.06 o 5 0 0 133316.62 130658.80 1715.55 o 6 0 0 2862.96 3323.36 130.66 o 7 0 0 35297.22 37175.50 533.31 o 8 0 0 2364.99 2163.81 113.26 o 9 0 0 4016.77 4165.71 155.44 o 10 0 0 1525.78 1617.82 109.32 o 11 0 0 1134.19 1052.57 105.55 o 12 0 0 2325.44 2483.10 153.50 o 13 0 0 110.53 275.46 86.97 o 14 0 0 3685.65 3726.12 254.10 o 15 0 0 86.29 386.98 126.03 o 16 0 0 1635.09 1839.55 238.51 o 17 0 0 14165.65 16896.97 521.82 o 18 0 0 42122.65 49095.60 1792.43 o 2 1 0 695.54 665.09 31.31 o 3 1 0 960.43 1016.95 34.27 o 4 1 0 4294.15 4228.12 72.75 o 5 1 0 27489.52 25950.13 253.74 o 6 1 0 2126.07 2575.65 71.74 o 7 1 0 19494.74 19919.08 220.33 o 8 1 0 156.82 64.22 40.10 o 9 1 0 3249.07 3357.32 134.41 o 10 1 0 5041.09 4844.33 122.74 o 11 1 0 10322.84 10547.64 181.06 o 12 1 0 146.88 65.83 54.45 o 13 1 0 2377.09 2481.50 113.44 o 14 1 0 3628.29 3601.21 137.80 o 15 1 0 1980.58 2120.58 147.34 o 16 1 0 1352.64 1479.43 126.78 o 17 1 0 4520.67 5251.26 221.46 o 18 1 0 3696.83 3633.14 207.96 o 2 2 0 1604.44 1551.75 49.40 o 3 2 0 3922.92 3589.02 65.21 o 4 2 0 3072.02 2985.21 62.86 o 5 2 0 2223.13 2334.88 64.02 o 6 2 0 3414.95 3391.71 86.79 o 7 2 0 3.04 -31.25 31.25 o 8 2 0 2233.34 2283.67 74.59 o 9 2 0 4750.31 4955.70 157.45 o 10 2 0 1881.33 1732.27 85.67 o 11 2 0 45.77 8.81 45.50 o 12 2 0 2704.67 2599.80 110.57 o 13 2 0 4174.08 3918.86 136.09 o 14 2 0 179.16 171.98 68.14 o 15 2 0 2087.20 2267.44 137.00 o 16 2 0 1524.69 1594.42 130.36 o 17 2 0 675.71 731.15 117.75 o 18 2 0 1.74 4.42 117.72 o 1 3 0 952.84 1093.65 41.94 o 2 3 0 1227.72 1395.43 40.66 o 3 3 0 310.61 431.65 34.24 o 4 3 0 57.56 25.67 28.22 o 5 3 0 2148.71 2064.91 83.92 o 6 3 0 51642.58 53654.03 486.23 o 7 3 0 49.63 63.24 33.61 o 8 3 0 1520.32 1675.62 66.12 o 9 3 0 1903.22 2058.49 86.78 o 10 3 0 274.10 252.88 44.10 o 11 3 0 1635.44 1567.99 80.17 o 12 3 0 145.44 137.97 60.68 o 13 3 0 2484.96 2603.77 164.86 o 14 3 0 355.93 317.50 75.14 o 15 3 0 31.65 46.40 84.57 o 16 3 0 92.66 78.74 98.90 o 17 3 0 386.96 193.57 123.31 o 18 3 0 101.25 74.75 121.29 o 0 4 0 38.70 -19.65 19.65 o 1 4 0 833.63 1001.37 36.66 o 2 4 0 2789.17 2805.06 61.70 o 3 4 0 349.52 315.97 32.87 o 4 4 0 2230.02 2475.66 83.57 o 5 4 0 16210.65 16259.29 183.83 o 6 4 0 155776.00 154808.73 1333.65 o 7 4 0 6734.24 7465.21 130.12 o 8 4 0 23308.92 23835.77 289.66 o 9 4 0 3358.86 3134.43 140.49 o 10 4 0 5615.67 5622.67 139.23 o 11 4 0 111010.65 109340.68 1095.52 o 12 4 0 79600.25 77852.59 861.31 o 13 4 0 3119.38 3185.89 148.82 o 14 4 0 15480.33 15263.48 342.91 o 15 4 0 2.03 0.15 81.45 o 16 4 0 9983.36 10721.87 290.96 o 17 4 0 15.97 -44.21 94.38 o 18 4 0 1772.53 1834.37 197.55 o 1 5 0 0.28 -11.66 21.06 o 2 5 0 3084.41 3110.25 69.81 o 3 5 0 1082.49 1159.74 48.95 o 4 5 0 12.01 64.48 32.92 o 5 5 0 20973.53 20865.55 234.21 o 6 5 0 26596.34 26175.10 274.82 o 7 5 0 37.33 15.10 34.48 o 8 5 0 24.50 41.03 35.42 o 9 5 0 284.31 259.58 49.31 o 10 5 0 456.29 381.30 55.61 o 11 5 0 197.57 224.58 60.17 o 12 5 0 5685.02 5482.24 169.52 o 13 5 0 251.31 225.90 73.83 o 14 5 0 1380.44 1137.58 111.83 o 15 5 0 2.00 -43.23 72.08 o 16 5 0 1527.67 1259.17 131.18 o 17 5 0 2281.13 2219.92 163.68 o 18 5 0 18.48 -34.74 120.41 o 0 6 0 3867.07 4333.21 102.14 o 1 6 0 544.98 507.96 33.08 o 2 6 0 4894.23 4891.78 84.98 o 3 6 0 881.75 958.33 47.43 o 4 6 0 394.16 421.34 41.24 o 5 6 0 143.20 151.62 37.68 o 6 6 0 10204.36 10102.94 146.79 o 7 6 0 440.67 399.49 45.11 o 8 6 0 32.04 8.95 35.52 o 9 6 0 1264.44 1320.04 68.49 o 10 6 0 1521.45 1450.80 76.26 o 11 6 0 261.60 200.02 52.35 o 12 6 0 1685.20 1593.26 92.94 o 13 6 0 535.78 446.36 73.31 o 14 6 0 117.67 69.08 64.56 o 15 6 0 819.67 762.57 92.21 o 16 6 0 527.30 499.88 122.70 o 17 6 0 172.42 178.26 123.52 o 18 6 0 55.86 67.04 143.97 o 1 7 0 3130.54 3227.53 69.18 o 2 7 0 53.38 50.06 29.50 o 3 7 0 257.17 256.80 36.06 o 4 7 0 48.25 28.03 32.07 o 5 7 0 11625.77 11971.59 168.80 o 6 7 0 1952.86 2303.14 81.99 o 7 7 0 45.55 29.97 36.20 o 8 7 0 3015.09 3020.06 96.72 o 9 7 0 1236.39 1435.58 71.71 o 10 7 0 3017.96 3024.26 103.75 o 11 7 0 1806.15 1937.43 95.69 o 12 7 0 335.13 438.96 71.94 o 13 7 0 1012.78 1113.91 118.99 o 14 7 0 2348.63 2340.58 174.13 o 15 7 0 89.51 113.99 85.81 o 16 7 0 133.13 73.72 92.30 o 17 7 0 2767.22 3072.36 304.14 o 0 8 0 286397.31 278189.62 2758.44 o 1 8 0 5663.30 5659.98 91.89 o 2 8 0 26935.12 28759.19 266.04 o 3 8 0 435.38 383.84 40.51 o 4 8 0 5723.17 5405.62 105.79 o 5 8 0 36646.03 37143.22 370.61 o 6 8 0 9423.81 10072.75 161.13 o 7 8 0 2466.22 2499.32 91.80 o 8 8 0 1562.14 1576.89 86.06 o 9 8 0 31.87 -39.79 39.79 o 10 8 0 311.78 317.07 54.10 o 11 8 0 2038.88 2020.40 102.92 o 12 8 0 1770.15 1704.61 103.94 o 13 8 0 1081.35 1102.34 95.78 o 14 8 0 4883.78 5038.20 182.03 o 15 8 0 13.58 82.62 90.23 o 16 8 0 2075.18 2267.34 163.50 o 17 8 0 8219.41 9020.38 305.29 o 1 9 0 9559.64 9179.00 123.76 o 2 9 0 2894.55 3413.50 118.06 o 3 9 0 1874.60 2050.59 68.26 o 4 9 0 237.51 158.86 37.28 o 5 9 0 11692.81 12027.80 170.55 o 6 9 0 34648.20 35023.75 380.08 o 7 9 0 6236.80 6208.39 132.96 o 8 9 0 113.92 113.11 41.76 o 9 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46.20 o 8 11 0 260.81 244.40 60.17 o 9 11 0 1592.07 1665.37 97.70 o 10 11 0 2929.05 2974.54 131.06 o 11 11 0 2243.18 2149.60 123.12 o 12 11 0 591.25 448.10 98.25 o 13 11 0 1559.30 1636.00 122.72 o 14 11 0 1190.49 1069.90 127.57 o 15 11 0 200.73 120.23 104.17 o 16 11 0 0.32 -108.89 108.89 o 0 12 0 180.08 191.52 48.30 o 1 12 0 7596.09 7649.73 119.97 o 2 12 0 145.76 149.95 35.13 o 3 12 0 1123.81 1240.84 62.05 o 4 12 0 7323.28 7459.24 127.24 o 5 12 0 862.03 847.87 56.62 o 6 12 0 31934.65 31378.20 352.67 o 7 12 0 898.92 836.26 75.21 o 8 12 0 24180.41 24149.19 355.40 o 9 12 0 1077.55 1179.14 102.44 o 10 12 0 10239.65 9859.83 242.26 o 11 12 0 15007.82 15840.59 302.43 o 12 12 0 10063.05 10358.42 248.44 o 13 12 0 3416.29 3358.60 171.19 o 14 12 0 1868.02 2037.49 166.55 o 15 12 0 454.69 548.65 124.92 o 16 12 0 2084.97 2262.94 202.84 o 1 13 0 1499.81 1589.18 66.19 o 2 13 0 7.29 0.49 30.15 o 3 13 0 5925.68 5986.82 117.13 o 4 13 0 1551.98 1620.59 72.87 o 5 13 0 13943.22 13826.88 212.48 o 6 13 0 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