#------------------------------------------------------------------------------ #$Date: 2022-04-06 05:18:35 +0300 (Wed, 06 Apr 2022) $ #$Revision: 274371 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/40/2244068.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_2244068 _cell_angle_alpha 90.000 _cell_angle_beta 108.628 _cell_angle_gamma 90.000 _cell_length_a 15.5436 _cell_length_b 8.6538 _cell_length_c 16.7362 _exptl_crystal_F_000 1512.00 _reflns_d_resolution_high 0.7692 _cod_data_source_file yz2017Isup2.hkl _cod_data_source_block I _shelx_title ' ae_022 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 497.98 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 14945.91 15707.99 122.11 o 4 0 0 485.16 539.84 19.22 o 6 0 0 78267.70 72371.41 722.78 o 8 0 0 91.05 100.98 21.84 o 10 0 0 2374.06 2507.29 57.06 o 12 0 0 275.56 341.56 44.35 o 14 0 0 6079.81 6136.00 165.04 o 16 0 0 4193.90 4069.88 186.90 o 18 0 0 95.59 141.13 85.66 o 1 1 0 104378.09 78997.49 830.36 o 2 1 0 4.83 29.71 6.17 o 3 1 0 25505.61 25807.85 125.37 o 4 1 0 1645.10 1544.67 20.68 o 5 1 0 19293.14 18472.11 110.66 o 6 1 0 763.53 804.35 18.64 o 7 1 0 9208.72 9137.27 71.45 o 8 1 0 705.13 769.53 23.14 o 9 1 0 7577.95 7443.84 70.21 o 10 1 0 419.58 428.70 21.94 o 11 1 0 22.45 26.89 15.90 o 12 1 0 455.10 482.03 30.70 o 13 1 0 2184.89 2385.39 65.48 o 14 1 0 1361.92 1399.63 60.73 o 15 1 0 279.63 306.87 44.77 o 16 1 0 153.21 152.72 43.02 o 17 1 0 3411.88 3508.39 128.73 o 18 1 0 382.33 366.73 94.84 o 19 1 0 753.42 834.59 84.75 o 0 2 0 34.83 46.09 6.34 o 1 2 0 9165.07 9373.63 58.14 o 2 2 0 65927.55 61289.28 362.65 o 3 2 0 4980.30 5045.58 44.37 o 4 2 0 57086.24 51383.61 286.21 o 5 2 0 1280.18 1648.82 23.00 o 6 2 0 5997.92 5998.94 52.85 o 7 2 0 371.74 409.07 16.73 o 8 2 0 1974.79 1896.42 32.70 o 9 2 0 4.47 -2.31 12.27 o 10 2 0 1795.46 1847.84 41.14 o 11 2 0 37.90 27.70 15.05 o 12 2 0 700.21 740.96 39.13 o 13 2 0 800.08 872.01 49.41 o 14 2 0 1052.22 1137.81 65.52 o 15 2 0 84.00 81.38 34.24 o 16 2 0 1183.22 1299.57 150.49 o 17 2 0 284.78 199.97 59.78 o 18 2 0 496.27 648.74 75.43 o 1 3 0 16956.34 15992.45 94.91 o 2 3 0 7062.66 6546.43 62.35 o 3 3 0 9619.48 7801.16 69.22 o 4 3 0 1194.88 1056.73 22.28 o 5 3 0 88.99 42.44 10.13 o 6 3 0 1871.52 2225.53 31.62 o 7 3 0 328.65 358.10 20.44 o 8 3 0 1869.30 1813.05 46.16 o 9 3 0 1910.00 1933.24 35.07 o 10 3 0 6114.39 6105.68 68.56 o 11 3 0 1502.42 1583.13 42.04 o 12 3 0 528.60 522.25 70.44 o 13 3 0 5.48 9.47 30.51 o 14 3 0 0.12 -9.67 29.70 o 15 3 0 27.14 20.38 35.22 o 16 3 0 354.68 331.49 50.12 o 17 3 0 633.31 646.07 68.23 o 18 3 0 927.32 988.08 89.86 o 0 4 0 3133.73 2899.04 40.79 o 1 4 0 6471.92 6281.80 52.37 o 2 4 0 1615.30 1469.56 27.07 o 3 4 0 850.74 1038.27 23.12 o 4 4 0 74.24 150.77 9.38 o 5 4 0 3153.81 3087.21 39.53 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o 4 6 0 5289.34 5221.31 66.20 o 5 6 0 8862.92 8890.17 98.98 o 6 6 0 5276.96 5358.57 81.85 o 7 6 0 6881.96 6882.35 96.86 o 8 6 0 6.12 18.55 18.35 o 9 6 0 73.72 55.56 23.17 o 10 6 0 499.42 452.19 43.85 o 11 6 0 408.04 382.56 47.87 o 12 6 0 454.06 420.79 51.51 o 13 6 0 1208.59 1277.19 78.51 o 14 6 0 386.35 425.52 64.12 o 15 6 0 2396.64 2238.30 122.10 o 16 6 0 1127.03 1107.32 93.64 o 1 7 0 2793.80 2865.75 59.58 o 2 7 0 28810.60 28105.46 286.08 o 3 7 0 0.80 10.61 14.46 o 4 7 0 26422.50 26396.90 256.44 o 5 7 0 1724.66 1800.70 69.56 o 6 7 0 4167.36 4174.77 75.43 o 7 7 0 1947.42 2050.95 56.20 o 8 7 0 1520.84 1606.70 75.38 o 9 7 0 281.61 224.56 37.04 o 10 7 0 240.38 327.84 42.01 o 11 7 0 873.32 885.91 67.77 o 12 7 0 839.32 876.83 70.55 o 13 7 0 919.71 934.15 81.53 o 14 7 0 124.74 153.46 58.04 o 0 8 0 22856.33 22410.23 353.10 o 1 8 0 3525.80 3486.10 83.41 o 2 8 0 2790.89 2911.84 71.58 o 3 8 0 84.70 88.91 23.37 o 4 8 0 7439.08 7246.49 104.89 o 5 8 0 12019.85 11681.14 254.65 o 6 8 0 2541.51 2507.05 83.82 o 7 8 0 17.09 40.60 28.62 o 8 8 0 1021.51 1066.94 82.06 o 9 8 0 207.75 224.45 44.60 o 10 8 0 132.88 115.86 61.91 o 11 8 0 40.36 117.14 44.89 o 12 8 0 1646.73 1535.08 119.57 o 13 8 0 1608.06 1275.79 198.69 o 1 9 0 4786.68 4790.20 112.66 o 2 9 0 4135.16 4103.45 92.37 o 3 9 0 434.92 428.28 39.99 o 4 9 0 2549.51 2485.33 69.07 o 5 9 0 1573.08 1585.16 63.46 o 6 9 0 13.27 -22.57 22.57 o 7 9 0 585.30 615.07 51.42 o 8 9 0 3011.07 2850.00 82.94 o 9 9 0 1941.81 1970.16 112.33 o 10 9 0 93.43 112.71 50.21 o 11 9 0 629.14 522.43 72.82 o 0 10 0 57.39 60.67 39.60 o 1 10 0 890.39 895.52 56.20 o 2 10 0 6517.33 6213.86 127.30 o 3 10 0 1153.62 1287.57 75.32 o 4 10 0 4252.70 4302.82 99.11 o 5 10 0 92.57 100.80 29.73 o 6 10 0 64.01 58.12 29.00 o 7 10 0 5028.79 4719.05 123.61 o 8 10 0 3900.69 3808.88 104.38 o 1 11 0 634.11 591.36 72.41 o 2 11 0 2600.38 2608.05 90.01 o 3 11 0 13046.99 12576.71 190.65 o -19 0 1 2766.49 2643.60 189.47 o -17 0 1 8.80 13.01 56.74 o -15 0 1 267.27 354.50 50.43 o -13 0 1 1300.89 1508.21 73.06 o -11 0 1 6171.49 6261.64 108.14 o -9 0 1 575.42 619.91 33.91 o -7 0 1 977.04 893.46 36.01 o -5 0 1 39881.40 38276.20 320.28 o -3 0 1 15028.16 14192.70 114.58 o 1 0 1 39024.86 37603.29 374.11 o 3 0 1 36852.14 35910.91 254.89 o 5 0 1 14238.14 14161.51 135.59 o 7 0 1 164891.20 147664.02 2280.78 o 9 0 1 9397.50 9825.54 146.20 o 11 0 1 1721.36 1814.37 72.60 o 13 0 1 8329.08 8371.50 158.81 o 15 0 1 19.40 27.01 60.21 o 17 0 1 1667.08 1926.24 158.43 o -19 1 1 607.75 626.84 78.15 o -18 1 1 5521.41 5566.67 170.52 o -17 1 1 1447.56 1556.33 86.91 o -16 1 1 3049.30 3051.26 98.28 o -15 1 1 266.80 264.82 39.41 o -14 1 1 733.07 722.11 46.07 o -13 1 1 198.94 186.16 31.01 o -12 1 1 2.87 21.63 19.98 o -11 1 1 424.76 466.94 26.89 o -10 1 1 2229.82 2246.70 34.14 o -9 1 1 4439.54 4596.26 48.01 o -8 1 1 9834.26 9830.88 76.34 o -7 1 1 908.20 973.20 20.16 o -6 1 1 11997.76 12290.84 80.61 o -5 1 1 2582.95 2689.71 25.67 o -4 1 1 10008.64 10062.04 63.27 o -3 1 1 1108.14 1135.58 11.65 o 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34.21 76.24 49.16 o -15 5 1 255.66 233.84 61.66 o -14 5 1 470.19 486.62 60.17 o -13 5 1 731.90 694.77 59.13 o -12 5 1 1601.03 1659.44 85.30 o -11 5 1 4364.27 4364.49 85.62 o -10 5 1 2880.10 2829.24 57.14 o -9 5 1 470.56 483.39 26.58 o -8 5 1 738.28 715.87 24.57 o -7 5 1 8182.50 8398.23 84.46 o -6 5 1 387.31 385.55 15.51 o -5 5 1 13.21 20.41 7.27 o -4 5 1 147.10 137.31 13.09 o -3 5 1 9323.78 9231.26 87.02 o -2 5 1 22311.94 21531.27 139.19 o -1 5 1 4.75 12.15 7.51 o 0 5 1 250.83 245.61 12.44 o 1 5 1 1519.94 1621.44 35.49 o 2 5 1 13283.47 13319.55 112.49 o 3 5 1 1650.54 1842.56 33.76 o 4 5 1 6343.65 6219.77 65.59 o 5 5 1 308.95 314.59 18.64 o 6 5 1 5264.01 5068.73 56.80 o 7 5 1 2675.61 2691.08 42.07 o 8 5 1 20961.17 20957.31 179.00 o 9 5 1 21070.72 20896.48 218.51 o 10 5 1 3108.03 3069.04 82.95 o 11 5 1 3.76 30.08 27.88 o 12 5 1 39.16 71.92 34.18 o 13 5 1 825.34 931.30 68.59 o 14 5 1 1503.04 1338.57 91.07 o 15 5 1 2871.66 3080.82 121.88 o 16 5 1 72.82 -0.41 46.21 o -16 6 1 1059.33 1196.75 97.41 o -15 6 1 3.90 -16.69 44.17 o -14 6 1 261.05 181.31 52.27 o -13 6 1 194.89 173.65 42.75 o -12 6 1 4432.27 4248.21 115.75 o -11 6 1 942.24 980.98 66.09 o -10 6 1 367.49 346.63 41.25 o -9 6 1 0.50 -16.00 16.00 o -8 6 1 2.02 1.77 17.82 o -7 6 1 1191.44 1212.78 42.83 o -6 6 1 3603.11 3744.73 59.39 o -5 6 1 7152.89 7281.66 87.11 o -4 6 1 15519.93 15464.42 144.97 o -3 6 1 5758.20 5923.37 69.18 o -2 6 1 6246.65 6171.73 88.47 o -1 6 1 14557.64 14436.69 115.26 o 0 6 1 54.22 72.78 13.80 o 1 6 1 14828.37 14571.31 130.27 o 2 6 1 1106.58 1083.60 33.13 o 3 6 1 20144.70 19877.79 160.38 o 4 6 1 302.05 335.49 22.60 o 5 6 1 10716.51 10385.29 122.09 o 6 6 1 7743.57 7814.35 109.10 o 7 6 1 7208.25 7132.37 105.61 o 8 6 1 3722.51 3609.57 79.50 o 9 6 1 6843.17 6957.21 124.95 o 10 6 1 5004.91 4924.33 116.24 o 11 6 1 71.69 155.58 50.58 o 12 6 1 7328.35 7501.47 158.38 o 13 6 1 2.58 15.15 34.20 o 14 6 1 155.27 67.09 48.54 o 15 6 1 5.34 -38.50 46.01 o -15 7 1 16.72 -42.99 66.87 o -14 7 1 458.61 501.78 71.20 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