#------------------------------------------------------------------------------ #$Date: 2017-03-02 08:09:35 +0200 (Thu, 02 Mar 2017) $ #$Revision: 192766 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/53/1545381.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_1545381 _cell_angle_alpha 90.000 _cell_angle_beta 92.179 _cell_angle_gamma 90.000 _cell_length_a 17.5110 _cell_length_b 8.9191 _cell_length_c 25.2761 _exptl_crystal_F_000 1984.00 _reflns_d_resolution_high 0.7810 _cod_data_source_file su5344Isup2.hkl _cod_data_source_block I _shelx_title ' i16305_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 692.40 _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 99.52 107.59 10.06 o 3 0 0 10826.45 11201.37 184.85 o 4 0 0 132219.78 128837.11 2107.90 o 5 0 0 4467.37 4780.12 93.07 o 6 0 0 42424.62 44169.90 709.63 o 7 0 0 55846.65 57975.17 930.02 o 8 0 0 4321.32 4460.47 95.89 o 9 0 0 19286.11 20946.37 382.04 o 10 0 0 17441.65 17901.12 347.32 o 11 0 0 2553.92 2630.39 85.69 o 12 0 0 1168.37 1281.64 88.82 o 13 0 0 63387.21 64655.02 1234.97 o 14 0 0 1078.96 1198.62 74.78 o 15 0 0 1971.41 2206.25 100.54 o 16 0 0 552.48 461.92 88.41 o 17 0 0 22000.56 22884.03 573.97 o 18 0 0 5102.78 4963.03 239.27 o 19 0 0 393.94 496.04 139.88 o 20 0 0 23141.65 25102.50 821.90 o 21 0 0 206.46 386.07 175.79 o 22 0 0 3284.67 3523.99 347.14 o 1 1 0 523.79 411.84 9.67 o 2 1 0 19012.26 19006.34 242.18 o 3 1 0 892.13 801.24 20.14 o 4 1 0 2977.92 3657.41 55.23 o 5 1 0 9873.33 10349.55 132.31 o 6 1 0 8320.89 9628.63 124.21 o 7 1 0 16.08 26.37 12.68 o 8 1 0 5923.54 6633.84 103.57 o 9 1 0 325.94 312.57 22.56 o 10 1 0 221.18 298.37 26.06 o 11 1 0 3684.23 3796.15 81.70 o 12 1 0 15.38 55.26 28.37 o 13 1 0 1015.41 957.92 44.99 o 14 1 0 28.99 24.47 31.82 o 15 1 0 18.78 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66.07 o 14 4 0 7.16 -3.80 47.04 o 15 4 0 38.83 16.16 55.49 o 16 4 0 494.69 480.85 73.46 o 17 4 0 3184.41 3267.99 132.26 o 18 4 0 2013.19 1625.04 134.34 o 19 4 0 3227.89 3209.77 167.36 o 20 4 0 5389.29 5069.30 208.08 o 1 5 0 24.41 5.58 11.69 o 2 5 0 20421.42 20950.42 275.55 o 3 5 0 2687.66 2806.59 52.68 o 4 5 0 39746.42 39527.80 507.47 o 5 5 0 11949.39 12359.38 168.42 o 6 5 0 12212.73 11769.39 166.31 o 7 5 0 6974.10 6442.20 101.83 o 8 5 0 10306.50 10103.80 152.31 o 9 5 0 17498.04 17138.06 255.25 o 10 5 0 482.37 525.55 40.17 o 11 5 0 10145.16 10081.62 174.71 o 12 5 0 37.33 95.06 47.12 o 13 5 0 4786.72 4671.50 131.47 o 14 5 0 155.83 153.96 58.20 o 15 5 0 1122.20 1207.07 86.32 o 16 5 0 1840.85 1952.36 118.61 o 17 5 0 3763.59 3643.53 146.70 o 18 5 0 246.93 311.22 87.42 o 19 5 0 5488.40 5351.74 207.87 o 20 5 0 4.43 -38.42 97.43 o 0 6 0 1602.67 1305.33 54.88 o 1 6 0 65.14 68.10 22.15 o 2 6 0 5196.66 4827.55 81.24 o 3 6 0 790.72 846.79 30.96 o 4 6 0 7403.53 6989.42 109.68 o 5 6 0 34.47 23.41 16.18 o 6 6 0 1836.14 1755.94 49.13 o 7 6 0 350.09 338.06 30.23 o 8 6 0 6869.85 6848.91 118.87 o 9 6 0 4393.31 4413.07 103.15 o 10 6 0 38.53 14.77 42.40 o 11 6 0 6636.75 6414.08 158.53 o 12 6 0 23.78 -9.14 56.04 o 13 6 0 174.45 136.19 65.10 o 14 6 0 929.02 1100.11 110.77 o 15 6 0 71.50 35.25 70.62 o 16 6 0 1262.10 1214.28 123.91 o 17 6 0 78.37 149.97 86.61 o 18 6 0 1410.44 1373.46 111.32 o 19 6 0 594.26 563.23 105.01 o 1 7 0 1423.22 1551.83 47.50 o 2 7 0 4197.93 4346.74 77.33 o 3 7 0 5384.30 5306.67 89.91 o 4 7 0 11289.91 11668.43 167.16 o 5 7 0 78.15 131.13 28.40 o 6 7 0 5633.68 5759.89 111.28 o 7 7 0 418.82 404.87 39.60 o 8 7 0 2889.71 3017.18 100.06 o 9 7 0 9286.12 9508.35 204.33 o 10 7 0 410.57 428.96 60.20 o 11 7 0 1112.08 1023.98 84.69 o 12 7 0 75.98 124.96 89.65 o 13 7 0 3412.56 3337.58 136.96 o 14 7 0 522.23 646.19 122.04 o 15 7 0 28.83 -79.83 111.81 o 16 7 0 2768.99 2960.37 162.87 o 17 7 0 254.05 115.21 105.00 o 0 8 0 1910.43 1778.13 84.05 o 1 8 0 47.19 27.49 35.01 o 2 8 0 7642.53 7889.14 142.84 o 3 8 0 3415.42 3371.63 86.26 o 4 8 0 10696.96 10871.58 188.31 o 5 8 0 813.90 849.56 49.58 o 6 8 0 1248.92 1317.83 60.78 o 7 8 0 188.30 235.12 54.28 o 8 8 0 1558.06 1573.08 78.51 o 9 8 0 5245.99 5089.95 257.15 o 10 8 0 18.96 -71.74 71.74 o 11 8 0 3711.18 3725.37 163.30 o 12 8 0 150.26 380.90 91.02 o 13 8 0 370.71 245.82 102.45 o 14 8 0 620.70 475.86 192.66 o 15 8 0 231.96 7.87 107.18 o 1 9 0 366.02 352.66 68.63 o 2 9 0 34.87 53.72 60.92 o 3 9 0 3951.03 3919.35 119.79 o 4 9 0 1307.83 1334.02 73.67 o 5 9 0 512.47 486.98 56.39 o 6 9 0 243.81 187.77 69.56 o 7 9 0 121.02 37.03 68.18 o 8 9 0 2.34 113.93 72.62 o 9 9 0 2713.12 2667.22 122.40 o 10 9 0 50.65 66.13 95.31 o 11 9 0 131.74 221.96 94.29 o 12 9 0 33.69 36.97 110.65 o 13 9 0 845.96 870.35 110.59 o 0 10 0 3393.60 3221.25 262.67 o 1 10 0 5.57 116.42 63.22 o 2 10 0 7862.31 8250.16 219.40 o 3 10 0 1236.48 1415.05 108.50 o 4 10 0 3366.20 3547.91 130.30 o 5 10 0 2725.69 2928.95 147.85 o 6 10 0 133.26 83.04 81.15 o 7 10 0 63.03 96.82 85.83 o 8 10 0 184.35 222.38 93.58 o 9 10 0 1024.11 852.08 109.58 o 10 10 0 75.39 138.03 93.55 o 1 11 0 81.19 140.48 78.28 o 2 11 0 4706.13 5511.37 188.94 o 3 11 0 2077.32 1948.01 118.18 o 4 11 0 20.34 121.72 86.69 o 5 11 0 1114.42 1164.32 135.86 o -22 1 1 6343.83 5934.62 271.19 o -21 1 1 1995.41 1962.87 169.66 o -20 1 1 1636.53 1708.12 155.17 o -19 1 1 1594.55 1386.57 122.77 o -18 1 1 15191.47 15068.20 305.76 o -17 1 1 12.74 -51.31 51.31 o -16 1 1 2143.71 2222.41 85.06 o -15 1 1 17.32 12.12 34.65 o -14 1 1 15.15 30.93 32.57 o -13 1 1 1942.90 1876.26 58.40 o -12 1 1 61137.69 59446.82 800.22 o -11 1 1 1979.81 1930.52 52.68 o -10 1 1 24797.62 25126.02 329.43 o -9 1 1 19892.69 21173.32 278.79 o -8 1 1 46669.73 50017.55 571.67 o -7 1 1 6295.10 6618.70 88.58 o -6 1 1 25758.17 27254.88 315.51 o -5 1 1 130775.82 132755.78 1488.98 o -4 1 1 18946.69 19855.72 256.94 o -3 1 1 13662.55 13716.87 177.99 o -2 1 1 614.60 642.63 13.86 o -1 1 1 4121.07 4146.90 55.65 o 0 1 1 831.43 772.31 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42148.06 42504.66 586.89 o 9 3 1 219.02 259.00 27.31 o 10 3 1 32403.98 31939.95 461.18 o 11 3 1 4869.95 4793.41 97.16 o 12 3 1 9776.38 9376.07 157.67 o 13 3 1 21.71 50.56 34.22 o 14 3 1 3444.57 3269.60 96.35 o 15 3 1 4417.09 4232.32 119.85 o 16 3 1 1386.70 1336.66 79.14 o 17 3 1 4965.85 5085.42 164.21 o 18 3 1 16910.67 16649.58 395.17 o 19 3 1 506.35 746.74 93.55 o 20 3 1 4421.73 4548.97 192.64 o 21 3 1 1270.30 1397.23 119.66 o -21 4 1 400.93 447.30 145.99 o -20 4 1 7752.17 7062.37 249.01 o -19 4 1 2350.23 1974.58 120.46 o -18 4 1 3395.66 3177.73 150.03 o -17 4 1 378.82 333.74 78.75 o -16 4 1 18241.06 17945.61 376.78 o -15 4 1 10.62 -12.61 57.88 o -14 4 1 11155.98 10959.16 226.63 o -13 4 1 3277.53 3226.37 95.93 o -12 4 1 5517.82 5522.91 113.59 o -11 4 1 1632.08 1737.97 59.92 o -10 4 1 5369.18 5464.40 116.02 o -9 4 1 8939.74 8920.97 151.46 o -8 4 1 2071.21 2084.94 54.03 o -7 4 1 8883.68 9054.04 134.52 o -6 4 1 10392.34 10026.65 139.09 o -5 4 1 358.94 488.96 21.18 o -4 4 1 467.28 329.06 18.97 o -3 4 1 63787.25 63991.75 736.62 o -2 4 1 2349.29 2184.94 37.45 o -1 4 1 7877.32 8054.50 104.19 o 0 4 1 1600.55 1626.12 30.67 o 1 4 1 56614.40 55394.79 674.15 o 2 4 1 872.06 900.07 23.80 o 3 4 1 1342.14 1191.92 27.53 o 4 4 1 15249.06 14802.24 190.21 o 5 4 1 2485.76 2671.30 51.12 o 6 4 1 637.01 619.15 25.41 o 7 4 1 9907.73 9654.01 143.18 o 8 4 1 3557.36 3390.53 70.63 o 9 4 1 2644.20 2632.02 67.20 o 10 4 1 6693.74 6517.58 117.93 o 11 4 1 4274.05 4106.01 90.32 o 12 4 1 3141.46 3016.03 83.18 o 13 4 1 35.75 29.03 44.32 o 14 4 1 16104.30 15685.33 294.53 o 15 4 1 1103.34 1126.82 73.38 o 16 4 1 2796.99 2613.54 116.97 o 17 4 1 2241.71 2315.28 124.37 o 18 4 1 3393.64 3648.01 189.56 o 19 4 1 465.78 415.57 92.65 o 20 4 1 1034.66 1148.32 120.86 o -20 5 1 54.07 70.48 102.65 o -19 5 1 1099.74 1386.28 137.30 o -18 5 1 24.77 23.35 81.29 o -17 5 1 1163.35 1152.54 103.03 o -16 5 1 898.28 984.85 87.10 o -15 5 1 437.91 473.80 84.28 o -14 5 1 14923.24 14659.08 312.14 o -13 5 1 30.15 50.20 49.50 o -12 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