#------------------------------------------------------------------------------ #$Date: 2018-08-01 05:28:36 +0300 (Wed, 01 Aug 2018) $ #$Revision: 209336 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/25/2242579.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_2242579 _cell_angle_alpha 90.000 _cell_angle_beta 96.158 _cell_angle_gamma 90.000 _cell_length_a 15.3042 _cell_length_b 20.0723 _cell_length_c 19.4935 _exptl_crystal_F_000 3808.00 _reflns_d_resolution_high 0.7485 _cod_data_source_file sj5560Isup2.hkl _cod_data_source_block I _shelx_title ' dm98g_0m_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 888.90 _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 1 0 0 10.41 -2.13 4.93 o 3 0 0 168.16 224.72 23.21 o 4 0 0 217591.20 223990.67 1770.90 o 5 0 0 38.97 -29.83 29.83 o 6 0 0 31524.04 35437.62 332.58 o 7 0 0 473.82 508.13 43.69 o 8 0 0 271051.94 283737.75 2266.47 o 9 0 0 0.42 -22.69 37.95 o 10 0 0 146255.70 154646.59 1296.50 o 11 0 0 50.76 99.30 48.79 o 12 0 0 36747.57 37205.46 434.36 o 13 0 0 263.14 236.86 75.12 o 14 0 0 24981.04 24591.21 416.18 o 15 0 0 80.13 -10.96 90.37 o 16 0 0 3496.66 4112.20 291.17 o 17 0 0 110.64 95.02 197.67 o 18 0 0 28648.30 28550.53 688.14 o 19 0 0 60.78 113.86 182.99 o 20 0 0 27615.04 29149.70 848.08 o 2 1 0 44805.05 48242.56 346.88 o 3 1 0 703.74 475.62 18.66 o 4 1 0 224727.19 240808.41 1276.62 o 5 1 0 298.99 356.09 22.60 o 6 1 0 66356.83 70048.56 416.02 o 7 1 0 984.10 1157.25 38.40 o 8 1 0 32832.86 34998.23 237.19 o 9 1 0 2254.22 2810.57 63.94 o 10 1 0 2874.78 3020.48 69.36 o 11 1 0 3188.35 2971.68 70.47 o 12 1 0 19509.25 19355.13 225.49 o 13 1 0 583.89 617.80 60.01 o 14 1 0 32382.20 33295.72 356.62 o 15 1 0 162.38 258.60 71.72 o 16 1 0 32516.72 33566.52 406.08 o 17 1 0 65.39 248.10 92.28 o 18 1 0 6345.67 6330.45 233.43 o 19 1 0 33.21 -114.33 114.33 o 20 1 0 683.06 664.58 174.89 o 3 2 0 45.70 -13.75 13.75 o 4 2 0 13811.60 15976.56 110.00 o 5 2 0 1107.59 1454.54 37.64 o 6 2 0 3229.77 3716.04 54.51 o 7 2 0 8920.32 8771.93 87.99 o 8 2 0 2401.53 2625.74 59.77 o 9 2 0 6132.24 5918.50 78.74 o 10 2 0 27422.55 28433.99 215.72 o 11 2 0 3574.92 3540.25 72.28 o 12 2 0 6199.57 6493.28 104.70 o 13 2 0 2500.32 2396.98 87.71 o 14 2 0 766.97 738.91 75.88 o 15 2 0 13.48 -20.98 65.99 o 16 2 0 142.42 134.27 80.78 o 17 2 0 2179.09 2192.64 206.77 o 18 2 0 64.01 72.20 115.42 o 19 2 0 1027.81 909.07 144.65 o 20 2 0 10.53 -113.43 146.95 o 1 3 0 6812.74 6523.35 64.00 o 2 3 0 8808.71 8875.28 58.41 o 3 3 0 403.95 417.60 17.47 o 4 3 0 6195.29 5780.27 56.74 o 5 3 0 1015.15 1122.93 32.77 o 6 3 0 53908.10 53434.86 338.24 o 7 3 0 3132.69 3523.25 61.29 o 8 3 0 100244.34 103658.55 599.62 o 9 3 0 2361.50 2754.46 63.37 o 10 3 0 3333.18 3356.97 69.10 o 11 3 0 4246.97 4367.30 84.97 o 12 3 0 11453.42 11644.72 145.93 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18.38 o 4 5 0 21132.62 21650.37 137.69 o 5 5 0 575.10 557.72 28.67 o 6 5 0 84537.57 84972.42 520.18 o 7 5 0 15513.10 15283.58 140.04 o 8 5 0 12680.84 12155.42 123.00 o 9 5 0 146.25 135.21 32.34 o 10 5 0 1077.58 1319.15 52.69 o 11 5 0 35.04 62.70 38.02 o 12 5 0 8652.64 9282.90 138.57 o 13 5 0 3604.93 3701.95 109.45 o 14 5 0 21131.31 21560.16 275.03 o 15 5 0 4587.84 4553.61 153.75 o 16 5 0 11705.82 11699.67 278.94 o 17 5 0 776.65 475.59 126.63 o 18 5 0 6163.01 6653.55 254.72 o 19 5 0 10.55 -100.00 128.69 o 0 6 0 12402.53 12635.10 123.37 o 1 6 0 34868.52 33299.76 185.62 o 2 6 0 1857.39 2174.00 37.34 o 3 6 0 881.21 816.76 25.32 o 4 6 0 6336.56 6005.88 62.25 o 5 6 0 210.99 337.92 22.53 o 6 6 0 7738.30 9467.06 89.37 o 7 6 0 18836.08 18864.58 154.82 o 8 6 0 5771.23 5091.26 83.45 o 9 6 0 41808.82 39489.52 304.65 o 10 6 0 7809.63 7524.35 124.09 o 11 6 0 34126.29 34869.14 279.28 o 12 6 0 8027.71 7998.31 136.91 o 13 6 0 9213.01 9035.28 188.10 o 14 6 0 377.72 504.56 79.65 o 15 6 0 136.17 32.39 85.24 o 16 6 0 361.78 181.04 109.88 o 17 6 0 9786.22 9391.51 285.02 o 18 6 0 1814.09 2067.46 169.29 o 19 6 0 9223.57 9584.19 314.06 o 1 7 0 4245.48 4092.40 51.33 o 2 7 0 6620.57 6675.22 67.68 o 3 7 0 15396.93 15405.92 107.72 o 4 7 0 55528.78 57270.67 338.34 o 5 7 0 80823.88 78686.45 425.28 o 6 7 0 6149.12 6868.86 78.90 o 7 7 0 14404.96 14085.78 121.60 o 8 7 0 10340.12 11277.13 110.14 o 9 7 0 5713.04 5448.27 86.85 o 10 7 0 3.92 29.88 34.03 o 11 7 0 4816.78 4942.41 109.04 o 12 7 0 29.82 103.22 49.45 o 13 7 0 34285.14 34364.20 360.89 o 14 7 0 10278.16 11439.39 237.78 o 15 7 0 21438.14 21218.64 363.55 o 16 7 0 1264.62 1411.68 144.31 o 17 7 0 12879.39 13009.62 321.79 o 18 7 0 369.93 478.34 134.43 o 19 7 0 1635.59 1593.26 168.57 o 0 8 0 125831.59 125330.15 1057.65 o 1 8 0 45650.36 44742.88 257.42 o 2 8 0 19145.58 21304.89 147.96 o 3 8 0 16492.02 16274.37 118.45 o 4 8 0 1909.21 2356.49 57.41 o 5 8 0 1.72 56.57 27.03 o 6 8 0 12405.00 12726.96 112.61 o 7 8 0 1127.78 1410.96 44.77 o 8 8 0 66898.86 67970.42 396.94 o 9 8 0 17854.43 18150.68 160.43 o 10 8 0 26768.35 28501.93 231.91 o 11 8 0 14371.98 13463.31 158.71 o 12 8 0 20434.03 20853.38 248.03 o 13 8 0 996.08 686.29 90.58 o 14 8 0 118.97 91.39 83.91 o 15 8 0 396.08 193.00 99.77 o 16 8 0 1367.85 1188.23 133.98 o 17 8 0 4828.57 5050.94 230.66 o 18 8 0 6549.08 6732.57 303.69 o 19 8 0 686.13 513.57 146.52 o 1 9 0 1194.28 1531.97 43.01 o 2 9 0 16257.85 17025.25 131.64 o 3 9 0 329.17 361.42 29.53 o 4 9 0 86032.93 85226.59 491.73 o 5 9 0 11028.41 12073.87 122.95 o 6 9 0 11249.01 11513.48 119.58 o 7 9 0 1031.34 1177.11 43.84 o 8 9 0 12109.23 12061.91 124.83 o 9 9 0 8196.00 8173.42 105.64 o 10 9 0 1.25 -37.73 37.73 o 11 9 0 1432.79 1811.78 76.98 o 12 9 0 4466.27 4821.22 169.70 o 13 9 0 3233.91 3315.68 145.51 o 14 9 0 15257.94 16076.79 283.41 o 15 9 0 4170.81 4671.41 201.16 o 16 9 0 3195.57 3574.57 200.56 o 17 9 0 1729.07 1971.45 185.75 o 18 9 0 3293.40 3651.50 218.86 o 19 9 0 1226.84 1414.13 185.49 o 0 10 0 3699.20 3357.01 81.28 o 1 10 0 73248.83 72270.12 401.04 o 2 10 0 337.19 368.72 32.54 o 3 10 0 55602.39 53767.41 319.02 o 4 10 0 37.09 101.76 27.67 o 5 10 0 356.96 280.52 36.34 o 6 10 0 3428.59 3472.51 79.80 o 7 10 0 36617.52 35549.37 248.39 o 8 10 0 4548.88 4690.66 88.75 o 9 10 0 38263.69 38488.27 298.02 o 10 10 0 3886.14 4071.74 102.70 o 11 10 0 59137.41 56919.84 491.64 o 12 10 0 4672.72 5004.42 160.67 o 13 10 0 20087.07 20398.03 370.17 o 14 10 0 78.27 -93.02 93.02 o 15 10 0 142.23 67.78 133.80 o 16 10 0 891.87 596.33 130.10 o 17 10 0 7737.33 8225.59 354.44 o 18 10 0 395.57 157.95 158.07 o 1 11 0 13889.78 12602.61 111.23 o 2 11 0 100.58 142.01 30.03 o 3 11 0 100875.91 98397.97 541.50 o 4 11 0 14.01 181.38 31.42 o 5 11 0 92210.13 86040.55 535.65 o 6 11 0 1269.08 1707.42 74.03 o 7 11 0 105533.83 102351.77 672.98 o 8 11 0 202.35 168.92 37.71 o 9 11 0 13074.68 12168.91 188.73 o 10 11 0 232.32 286.14 60.51 o 11 11 0 807.89 790.68 88.43 o 12 11 0 1.73 86.42 75.83 o 13 11 0 40644.30 39153.04 507.23 o 14 11 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