#------------------------------------------------------------------------------ #$Date: 2018-11-23 05:57:19 +0200 (Fri, 23 Nov 2018) $ #$Revision: 212137 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/27/2242751.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_2242751 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 4.6993 _cell_length_b 10.0380 _cell_length_c 30.1553 _exptl_crystal_F_000 640.00 _reflns_d_resolution_high 0.8393 _cod_data_source_file xu5950Isup2.hkl _cod_data_source_block I _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 158.36 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -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 2341.62 2352.54 70.11 o 4 0 0 728.32 724.23 35.95 o 1 1 0 609.05 591.26 12.16 o 2 1 0 280.67 242.38 9.10 o 3 1 0 141.61 119.27 10.61 o 4 1 0 8.16 3.41 7.11 o 5 1 0 84.29 105.67 12.91 o 0 2 0 96.47 89.62 5.03 o 1 2 0 325.22 270.17 7.32 o 2 2 0 28.39 35.18 4.57 o 3 2 0 266.16 295.13 15.02 o 4 2 0 51.69 57.37 9.08 o 5 2 0 523.73 529.63 31.14 o 1 3 0 2399.16 2265.50 44.97 o 2 3 0 643.82 722.31 19.30 o 3 3 0 0.98 -0.50 4.50 o 4 3 0 60.75 64.83 9.79 o 5 3 0 692.10 698.95 39.27 o 0 4 0 205.82 211.00 10.70 o 1 4 0 221.28 249.25 9.38 o 2 4 0 35.85 57.09 5.52 o 3 4 0 220.13 224.24 13.87 o 4 4 0 155.74 120.47 13.23 o 5 4 0 689.80 738.29 45.98 o 1 5 0 5.82 0.21 3.13 o 2 5 0 5.43 4.38 4.20 o 3 5 0 49.44 74.47 7.38 o 4 5 0 21.74 25.14 8.75 o 5 5 0 282.30 292.65 25.60 o 0 6 0 227.48 248.52 21.36 o 1 6 0 13.27 18.68 4.75 o 2 6 0 16.05 25.93 5.12 o 3 6 0 25.94 24.50 5.66 o 4 6 0 32.69 37.15 6.46 o 1 7 0 10.47 9.75 4.75 o 2 7 0 10.29 19.40 6.12 o 3 7 0 208.11 235.50 22.84 o 4 7 0 589.79 592.04 45.40 o 0 8 0 4859.75 5301.28 352.97 o 1 8 0 837.23 859.99 34.98 o 2 8 0 125.44 133.75 10.47 o 3 8 0 38.06 21.32 13.30 o 4 8 0 66.08 70.18 18.30 o 1 9 0 463.77 422.22 23.95 o 2 9 0 100.53 92.62 11.39 o 3 9 0 20.02 18.31 12.93 o 0 10 0 669.79 703.74 66.10 o 1 10 0 177.98 184.10 18.70 o 2 10 0 70.95 41.46 11.56 o 3 10 0 13.44 -9.85 14.89 o 1 11 0 138.62 180.68 19.58 o 2 11 0 42.75 75.09 26.24 o 1 0 1 212.28 234.26 7.25 o 2 0 1 914.96 916.18 22.70 o 3 0 1 0.73 -1.24 4.38 o 4 0 1 65.06 63.86 9.16 o 5 0 1 32.37 33.81 8.27 o -5 1 1 633.40 569.66 26.83 o -4 1 1 161.50 161.39 14.66 o -3 1 1 387.84 392.37 17.38 o -2 1 1 122.91 121.86 7.04 o -1 1 1 1299.35 1142.08 19.80 o 1 1 1 1299.35 1137.23 20.85 o 2 1 1 122.91 135.40 7.30 o 3 1 1 387.84 400.45 17.39 o 4 1 1 161.50 175.08 15.03 o 5 1 1 633.40 632.33 28.20 o -5 2 1 922.97 876.63 37.71 o -4 2 1 287.77 296.82 20.67 o -3 2 1 831.08 814.74 26.10 o -2 2 1 17.50 9.98 3.60 o -1 2 1 750.56 746.26 15.58 o 0 2 1 11618.89 9625.89 153.77 o 1 2 1 750.56 757.96 16.47 o 2 2 1 17.50 22.05 3.68 o 3 2 1 831.08 795.83 25.67 o 4 2 1 287.77 300.41 20.06 o 5 2 1 922.97 883.65 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132.55 133.06 10.15 o 0 6 1 25.41 23.59 4.98 o 1 6 1 132.55 155.10 9.87 o 2 6 1 117.23 120.73 9.03 o 3 6 1 81.39 98.83 10.47 o 4 6 1 67.54 96.25 11.73 o -4 7 1 179.85 239.99 27.51 o -3 7 1 49.05 36.43 8.18 o -2 7 1 43.75 54.81 7.07 o -1 7 1 16.03 16.92 5.13 o 0 7 1 85.08 92.16 10.37 o 1 7 1 16.03 24.38 5.38 o 2 7 1 43.75 50.42 5.70 o 3 7 1 49.05 51.56 11.10 o 4 7 1 179.85 175.93 29.68 o -4 8 1 158.82 171.68 22.19 o -3 8 1 99.93 104.58 17.75 o -2 8 1 4.27 12.02 6.22 o -1 8 1 396.87 415.93 20.36 o 0 8 1 1776.82 1899.25 85.93 o 1 8 1 396.87 432.61 19.98 o 2 8 1 4.27 -2.58 5.28 o 3 8 1 99.93 70.08 17.01 o 4 8 1 158.82 208.08 28.35 o -3 9 1 193.79 165.14 28.33 o -2 9 1 38.70 40.41 9.46 o -1 9 1 7.10 25.84 8.91 o 0 9 1 284.96 333.64 22.95 o 1 9 1 7.10 15.07 7.61 o 2 9 1 38.70 14.23 6.72 o 3 9 1 193.79 196.73 25.54 o -3 10 1 98.37 103.51 26.29 o -2 10 1 69.71 68.31 15.65 o -1 10 1 25.34 20.10 11.72 o 0 10 1 1334.17 1579.70 70.02 o 1 10 1 25.34 32.08 9.56 o 2 10 1 69.71 64.20 15.13 o 3 10 1 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197.96 6.70 o 0 3 2 2633.06 2269.42 40.13 o 1 3 2 212.43 198.70 7.10 o 2 3 2 954.60 942.88 23.44 o 3 3 2 36.26 35.67 6.67 o 4 3 2 157.39 168.92 16.43 o 5 3 2 371.08 363.10 27.65 o -5 4 2 355.35 334.71 26.96 o -4 4 2 69.83 65.46 10.65 o -3 4 2 84.01 71.84 7.67 o -2 4 2 677.01 666.78 37.78 o -1 4 2 1130.13 1125.27 27.76 o 0 4 2 1295.12 1247.79 28.95 o 1 4 2 1130.13 1123.76 24.91 o 2 4 2 677.01 657.69 18.39 o 3 4 2 84.01 90.42 9.51 o 4 4 2 69.83 47.68 9.67 o 5 4 2 355.35 358.07 26.65 o -5 5 2 39.82 80.25 18.04 o -4 5 2 277.64 268.20 14.63 o -3 5 2 76.64 78.10 5.80 o -2 5 2 603.62 626.14 37.64 o -1 5 2 294.47 316.79 11.95 o 0 5 2 2287.69 2248.89 46.51 o 1 5 2 294.47 319.08 11.71 o 2 5 2 603.62 651.02 24.19 o 3 5 2 76.64 61.59 14.11 o 4 5 2 277.64 300.73 21.30 o 5 5 2 39.82 51.53 12.86 o -4 6 2 353.64 342.32 31.07 o -3 6 2 125.81 113.69 12.36 o -2 6 2 136.41 133.62 10.86 o -1 6 2 326.92 321.26 13.98 o 0 6 2 60.35 95.23 8.51 o 1 6 2 326.92 334.89 13.81 o 2 6 2 136.41 147.15 12.59 o 3 6 2 125.81 109.63 11.37 o 4 6 2 353.64 404.08 23.26 o -4 7 2 226.31 202.23 20.08 o -3 7 2 314.24 288.08 24.69 o -2 7 2 67.60 45.24 8.65 o -1 7 2 123.33 125.93 13.13 o 0 7 2 29.81 59.09 8.34 o 1 7 2 123.33 122.13 10.51 o 2 7 2 67.60 80.42 12.55 o 3 7 2 314.24 324.58 19.51 o 4 7 2 226.31 219.82 16.34 o -4 8 2 113.44 146.49 20.19 o -3 8 2 36.51 19.56 9.57 o -2 8 2 20.27 23.78 14.83 o -1 8 2 1048.25 1027.59 40.96 o 0 8 2 10.25 51.16 11.91 o 1 8 2 1048.25 1068.97 36.27 o 2 8 2 20.27 10.32 7.18 o 3 8 2 36.51 16.96 8.63 o 4 8 2 113.44 101.94 20.92 o -3 9 2 65.38 37.91 18.32 o -2 9 2 68.29 50.46 11.45 o -1 9 2 200.82 213.45 26.87 o 0 9 2 191.71 217.40 20.09 o 1 9 2 200.82 234.94 17.58 o 2 9 2 68.29 68.38 7.96 o 3 9 2 65.38 66.96 15.13 o -3 10 2 82.34 90.83 19.92 o -2 10 2 80.66 59.65 14.64 o -1 10 2 113.75 123.01 15.79 o 0 10 2 472.27 486.25 30.99 o 1 10 2 113.75 127.02 16.98 o 2 10 2 80.66 91.26 14.86 o 3 10 2 82.34 104.73 20.87 o -2 11 2 24.49 42.87 13.01 o -1 11 2 21.74 30.02 15.35 o 0 11 2 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