#------------------------------------------------------------------------------ #$Date: 2017-07-25 12:01:30 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199072 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/07/2020779.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_2020779 _cell_angle_alpha 90.000 _cell_angle_beta 98.221 _cell_angle_gamma 90.000 _cell_length_a 8.3665 _cell_length_b 23.1277 _cell_length_c 13.5984 _exptl_crystal_F_000 1432.00 _reflns_d_resolution_high 0.7667 _cod_data_source_file lg3205Isup2.hkl _cod_data_source_block I _shelx_title ' ww in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 486.16 _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 10155.76 10284.36 115.49 o 4 0 0 27434.08 27651.95 301.51 o 6 0 0 668.96 726.82 33.42 o 8 0 0 2908.43 3172.91 132.30 o 10 0 0 1935.19 1947.38 123.02 o 1 1 0 411.62 340.39 19.73 o 2 1 0 1665.58 1940.45 23.79 o 3 1 0 8882.96 8169.85 89.45 o 4 1 0 22049.16 21972.03 173.43 o 5 1 0 737.16 634.25 19.89 o 6 1 0 11537.16 11338.30 112.74 o 7 1 0 997.30 1226.00 81.24 o 8 1 0 3051.06 2858.56 86.94 o 9 1 0 162.54 224.72 36.90 o 10 1 0 479.22 402.61 50.80 o 1 2 0 10690.04 8771.35 136.94 o 2 2 0 10418.56 10122.70 80.26 o 3 2 0 601.70 681.62 14.78 o 4 2 0 19991.64 21494.54 170.44 o 5 2 0 25573.80 25376.57 203.57 o 6 2 0 188.57 265.50 21.11 o 7 2 0 5355.60 5356.76 113.99 o 8 2 0 16.73 56.27 23.76 o 9 2 0 7712.28 7410.78 158.37 o 10 2 0 1071.51 990.48 72.91 o 1 3 0 9180.08 8538.32 1066.53 o 2 3 0 2391.18 2807.57 36.96 o 3 3 0 234.69 174.77 15.08 o 4 3 0 660.19 696.27 17.09 o 5 3 0 1071.21 1280.69 25.97 o 6 3 0 10.34 29.30 18.26 o 7 3 0 0.14 21.76 15.02 o 8 3 0 2493.17 2768.20 86.80 o 9 3 0 91.56 107.19 31.97 o 10 3 0 3661.36 3736.24 118.14 o 0 4 0 5956.32 6143.98 88.20 o 1 4 0 7995.35 7157.26 96.21 o 2 4 0 874.52 771.12 17.72 o 3 4 0 2122.58 2072.18 35.62 o 4 4 0 2538.01 2479.36 32.15 o 5 4 0 10667.43 10670.89 143.80 o 6 4 0 10855.79 10924.92 132.33 o 7 4 0 1503.15 1301.67 43.92 o 8 4 0 9020.77 8849.08 300.58 o 9 4 0 440.63 465.92 60.35 o 10 4 0 3922.38 3631.16 197.29 o 1 5 0 5257.75 5345.67 43.80 o 2 5 0 748.87 645.76 24.19 o 3 5 0 45166.69 46625.09 395.29 o 4 5 0 281.47 352.80 37.14 o 5 5 0 19786.57 19761.38 287.28 o 6 5 0 32.45 105.09 18.21 o 7 5 0 1000.35 970.57 38.86 o 8 5 0 4397.77 4488.40 111.46 o 9 5 0 22.78 35.98 27.90 o 10 5 0 808.67 983.28 102.13 o 0 6 0 5301.01 4818.77 127.66 o 1 6 0 46112.63 47068.85 302.18 o 2 6 0 21736.79 22353.44 166.92 o 3 6 0 14823.68 15032.14 221.92 o 4 6 0 6151.43 6194.48 79.81 o 5 6 0 4784.83 5110.03 90.58 o 6 6 0 5914.07 6147.11 149.69 o 7 6 0 7356.32 7431.59 109.92 o 8 6 0 96.56 136.54 28.69 o 9 6 0 485.03 438.32 46.75 o 10 6 0 178.36 224.08 41.64 o 1 7 0 8588.70 8420.19 66.67 o 2 7 0 8738.30 8832.21 74.57 o 3 7 0 20777.92 21620.69 277.88 o 4 7 0 54090.16 54173.98 722.71 o 5 7 0 18302.88 18061.45 186.60 o 6 7 0 1486.12 1160.70 38.56 o 7 7 0 485.73 456.98 31.25 o 8 7 0 1490.57 1335.38 48.81 o 9 7 0 20.40 17.89 25.08 o 10 7 0 277.18 274.04 44.31 o 0 8 0 8184.84 8190.40 234.43 o 1 8 0 17248.55 17484.85 186.90 o 2 8 0 98669.95 97544.16 568.81 o 3 8 0 9639.98 9373.36 101.33 o 4 8 0 196.03 297.76 18.07 o 5 8 0 1017.86 987.62 64.28 o 6 8 0 28.12 47.92 14.14 o 7 8 0 2849.86 2743.25 64.01 o 8 8 0 392.07 454.41 34.01 o 9 8 0 267.93 297.15 47.58 o 10 8 0 230.03 255.32 64.99 o 1 9 0 1726.13 1385.20 25.58 o 2 9 0 212.87 140.49 15.23 o 3 9 0 18.78 69.90 9.83 o 4 9 0 8665.40 8301.11 100.00 o 5 9 0 1524.07 1423.74 39.25 o 6 9 0 3311.11 3136.91 63.43 o 7 9 0 2338.11 2781.81 70.30 o 8 9 0 1203.19 1149.66 55.97 o 9 9 0 1218.06 1534.23 109.09 o 10 9 0 30.10 81.24 51.06 o 0 10 0 10594.91 11570.15 148.20 o 1 10 0 620.21 601.30 24.62 o 2 10 0 41.05 101.62 9.62 o 3 10 0 25151.71 25290.21 177.35 o 4 10 0 1848.13 2048.67 51.62 o 5 10 0 3922.70 3889.38 67.21 o 6 10 0 3654.62 3724.55 70.82 o 7 10 0 21681.80 21044.69 230.65 o 8 10 0 42.13 57.01 25.65 o 9 10 0 2819.48 2669.24 143.91 o 10 10 0 643.47 596.52 88.20 o 1 11 0 1110.35 1045.37 20.68 o 2 11 0 7435.13 7603.51 70.05 o 3 11 0 6321.19 6636.93 61.88 o 4 11 0 9824.19 9580.70 112.13 o 5 11 0 34.14 30.62 13.07 o 6 11 0 4334.39 4101.60 96.79 o 7 11 0 525.42 574.18 45.17 o 8 11 0 545.59 590.23 50.17 o 9 11 0 812.46 965.57 102.13 o 10 11 0 2729.77 2690.13 153.19 o 0 12 0 7780.83 7204.62 109.63 o 1 12 0 15077.99 14063.03 111.10 o 2 12 0 9638.95 9359.72 83.07 o 3 12 0 28876.44 29545.15 279.84 o 4 12 0 780.50 770.56 32.27 o 5 12 0 1663.38 1603.87 61.51 o 6 12 0 1238.35 1209.68 54.96 o 7 12 0 1470.10 1476.13 70.79 o 8 12 0 3890.10 3914.94 155.51 o 9 12 0 42.39 13.06 51.06 o 1 13 0 10014.39 10901.14 93.22 o 2 13 0 3606.09 3664.11 45.99 o 3 13 0 27881.78 27214.04 263.75 o 4 13 0 10194.77 10066.02 129.26 o 5 13 0 7674.03 7498.28 133.75 o 6 13 0 9.07 26.65 30.17 o 7 13 0 6543.33 6378.19 135.40 o 8 13 0 150.87 154.71 34.35 o 9 13 0 60.70 26.69 27.41 o 0 14 0 1465.46 1437.38 46.24 o 1 14 0 35937.71 35519.86 248.96 o 2 14 0 1236.18 1118.61 25.45 o 3 14 0 20657.22 20456.14 211.36 o 4 14 0 1121.48 1084.97 39.65 o 5 14 0 1163.73 1270.54 47.81 o 6 14 0 1.55 39.46 21.34 o 7 14 0 139.26 130.35 30.33 o 8 14 0 488.55 452.00 48.74 o 9 14 0 1024.65 1095.05 69.39 o 1 15 0 1778.41 1944.31 36.05 o 2 15 0 9019.44 9243.13 87.90 o 3 15 0 12438.37 12381.32 267.36 o 4 15 0 1155.97 1102.74 40.91 o 5 15 0 4911.39 4884.98 88.76 o 6 15 0 806.65 722.87 40.37 o 7 15 0 1286.25 1300.81 52.94 o 8 15 0 906.76 935.72 80.08 o 9 15 0 1.45 38.03 30.49 o 0 16 0 9874.49 9746.41 193.81 o 1 16 0 4058.62 3901.57 59.72 o 2 16 0 1276.29 1294.41 39.15 o 3 16 0 1843.06 1744.79 46.76 o 4 16 0 510.09 507.71 32.93 o 5 16 0 12483.61 12422.49 161.87 o 6 16 0 775.70 750.08 44.58 o 7 16 0 1802.77 1607.38 59.79 o 8 16 0 1738.00 1755.31 65.42 o 9 16 0 2476.23 2529.98 82.29 o 1 17 0 120.85 123.05 15.94 o 2 17 0 96.03 130.47 20.14 o 3 17 0 7808.40 7738.05 104.40 o 4 17 0 1753.27 1635.50 50.66 o 5 17 0 23.59 70.46 20.01 o 6 17 0 89.12 75.41 22.14 o 7 17 0 227.68 333.16 34.76 o 8 17 0 551.98 615.44 49.87 o 0 18 0 31573.83 31234.21 725.34 o 1 18 0 623.03 708.65 33.50 o 2 18 0 9638.89 9815.11 136.10 o 3 18 0 736.64 811.02 40.95 o 4 18 0 564.36 493.64 56.87 o 5 18 0 9887.77 9458.77 218.74 o 6 18 0 320.13 384.18 43.48 o 7 18 0 6548.37 6353.34 168.92 o 8 18 0 648.32 603.29 47.55 o 1 19 0 3212.03 3338.26 59.72 o 2 19 0 2421.92 2605.36 92.17 o 3 19 0 2079.95 2097.15 61.01 o 4 19 0 8034.95 7913.89 154.94 o 5 19 0 121.59 94.24 28.41 o 6 19 0 8805.30 8397.68 141.05 o 7 19 0 1515.66 1498.76 61.07 o 8 19 0 525.03 442.85 55.80 o 0 20 0 35755.68 35786.78 430.15 o 1 20 0 4788.89 5024.68 77.43 o 2 20 0 11572.55 11792.66 160.17 o 3 20 0 5209.48 5200.36 99.74 o 4 20 0 2401.20 2366.76 129.98 o 5 20 0 185.07 204.88 35.26 o 6 20 0 440.63 517.15 87.04 o 7 20 0 32.12 86.06 31.72 o 8 20 0 1441.92 1701.35 129.98 o 1 21 0 86.83 111.67 23.23 o 2 21 0 3616.83 3492.12 94.93 o 3 21 0 3522.35 3768.89 86.03 o 4 21 0 1666.20 1702.36 73.80 o 5 21 0 4572.85 4392.64 154.35 o 6 21 0 2785.53 2711.85 99.04 o 7 21 0 1275.70 1199.61 76.30 o 0 22 0 4535.52 4233.10 105.09 o 1 22 0 9412.77 9242.05 140.34 o 2 22 0 748.18 730.00 48.96 o 3 22 0 3453.13 3611.72 176.68 o 4 22 0 2457.91 2477.77 87.70 o 5 22 0 271.60 281.93 39.29 o 6 22 0 3470.25 3307.01 109.82 o 7 22 0 306.55 313.35 67.31 o 1 23 0 166.84 240.44 28.89 o 2 23 0 685.51 770.56 47.91 o 3 23 0 965.91 962.79 52.58 o 4 23 0 1116.22 1068.84 113.73 o 5 23 0 36.70 44.92 26.62 o 6 23 0 124.03 217.73 41.64 o 0 24 0 222.50 321.74 41.83 o 1 24 0 1443.69 1538.18 57.98 o 2 24 0 770.20 717.99 74.04 o 3 24 0 147.60 173.51 29.65 o 4 24 0 4385.33 4434.43 124.61 o 5 24 0 58.44 25.40 28.69 o 6 24 0 3993.35 3841.38 178.72 o 1 25 0 4460.10 4550.86 106.86 o 2 25 0 77.05 74.12 25.01 o 3 25 0 3094.50 2993.84 100.75 o 4 25 0 550.59 543.92 54.09 o 5 25 0 4280.83 4480.26 134.46 o 6 25 0 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