#------------------------------------------------------------------------------ #$Date: 2017-02-22 05:50:03 +0200 (Wed, 22 Feb 2017) $ #$Revision: 192433 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/53/1545306.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_1545306 _cell_angle_alpha 90.000 _cell_angle_beta 109.642 _cell_angle_gamma 90.000 _cell_length_a 13.8301 _cell_length_b 19.7170 _cell_length_c 10.2121 _exptl_crystal_F_000 1344.00 _reflns_d_resolution_high 0.7594 _cod_data_source_file su4130Isup2.hkl _cod_data_source_block I _shelx_title ' I' _shelx_refln_list_code 4 _shelx_f_calc_maximum 461.33 _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 3765.89 4398.52 104.50 o 3 0 0 212824.94 254410.05 5852.70 o 4 0 0 3882.54 3997.91 68.60 o 5 0 0 34835.07 34779.30 564.05 o 6 0 0 24504.78 24060.37 555.03 o 7 0 0 8867.76 9107.72 152.39 o 8 0 0 2463.06 2354.22 69.43 o 9 0 0 6367.87 6211.59 155.41 o 10 0 0 19405.57 19274.60 446.00 o 11 0 0 23080.07 22565.14 519.55 o 12 0 0 8704.77 8600.54 212.59 o 13 0 0 6892.09 7062.01 180.43 o 14 0 0 5741.94 6115.95 164.36 o 15 0 0 7478.73 7659.53 207.28 o 16 0 0 211.04 219.48 30.59 o 2 1 0 732.63 1082.87 28.41 o 3 1 0 46713.66 49071.45 2063.41 o 4 1 0 907.30 1034.31 18.20 o 5 1 0 1195.47 1238.78 22.44 o 6 1 0 24525.67 23673.86 309.74 o 7 1 0 3971.48 3740.56 56.35 o 8 1 0 24107.07 23160.11 305.51 o 9 1 0 2304.04 2180.56 38.53 o 10 1 0 431.10 438.39 23.27 o 11 1 0 11510.91 11646.57 197.09 o 12 1 0 25.31 4.96 10.52 o 13 1 0 4928.99 4869.28 76.89 o 14 1 0 752.03 749.36 37.59 o 15 1 0 201.27 141.60 13.23 o 16 1 0 3932.35 4105.20 74.03 o 17 1 0 0.12 31.44 26.72 o 2 2 0 22923.10 22814.35 1552.27 o 3 2 0 19995.10 20159.99 262.07 o 4 2 0 950.04 1033.42 25.13 o 5 2 0 64639.00 67238.09 1083.18 o 6 2 0 24480.95 23334.81 305.67 o 7 2 0 4038.68 4035.26 60.01 o 8 2 0 29514.66 28512.70 374.13 o 9 2 0 17293.51 17130.92 229.46 o 10 2 0 6638.24 6646.91 83.80 o 11 2 0 2498.33 2428.42 38.61 o 12 2 0 2250.03 2252.64 43.03 o 13 2 0 1043.84 1055.90 29.33 o 14 2 0 731.96 674.49 31.08 o 15 2 0 34.81 20.68 13.77 o 16 2 0 527.20 478.02 66.83 o 17 2 0 445.83 396.25 48.75 o 1 3 0 82.86 121.73 6.04 o 2 3 0 18949.86 19240.56 390.83 o 3 3 0 5.20 19.57 2.36 o 4 3 0 201.72 196.12 14.15 o 5 3 0 3968.25 4013.24 57.99 o 6 3 0 697.51 889.41 16.91 o 7 3 0 322.48 311.87 11.58 o 8 3 0 35.48 26.86 6.39 o 9 3 0 4803.46 4823.39 62.68 o 10 3 0 1039.28 1062.29 22.99 o 11 3 0 1.99 4.01 8.44 o 12 3 0 3562.05 3375.97 52.76 o 13 3 0 62.34 49.29 9.65 o 14 3 0 692.44 714.86 32.68 o 15 3 0 1580.11 1623.79 38.10 o 16 3 0 88.70 60.09 14.32 o 17 3 0 438.17 416.69 47.17 o 0 4 0 82.00 152.53 9.43 o 1 4 0 70683.60 71616.24 1666.56 o 2 4 0 67695.98 71676.62 814.59 o 3 4 0 2.78 61.30 11.00 o 4 4 0 26012.69 24390.21 275.10 o 5 4 0 15108.34 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486.62 o 5 10 0 827.78 829.18 20.84 o 6 10 0 10666.37 10730.90 129.21 o 7 10 0 4301.77 4213.79 58.28 o 8 10 0 1668.58 1653.47 36.28 o 9 10 0 3441.34 3399.67 59.46 o 10 10 0 319.33 360.89 29.84 o 11 10 0 4960.24 4911.63 80.70 o 12 10 0 476.26 462.36 22.69 o 13 10 0 1.94 13.15 10.46 o 14 10 0 3158.82 3257.98 53.79 o 15 10 0 607.07 666.68 33.91 o 1 11 0 14389.54 15051.92 175.47 o 2 11 0 143.44 93.92 10.47 o 3 11 0 1654.85 1571.69 27.36 o 4 11 0 26767.44 25694.16 295.37 o 5 11 0 2819.44 2852.39 42.20 o 6 11 0 237.16 165.48 14.19 o 7 11 0 27561.46 26959.46 310.86 o 8 11 0 2345.15 2417.48 71.60 o 9 11 0 692.65 670.96 28.45 o 10 11 0 14023.48 13317.05 429.58 o 11 11 0 227.28 212.52 20.44 o 12 11 0 300.74 299.85 24.28 o 13 11 0 2909.29 2921.93 50.14 o 14 11 0 385.23 303.47 24.86 o 15 11 0 68.56 62.97 25.15 o 0 12 0 386.82 366.47 29.88 o 1 12 0 1104.41 1332.33 28.78 o 2 12 0 544.64 601.41 16.90 o 3 12 0 332.90 384.10 17.54 o 4 12 0 265.33 303.20 14.91 o 5 12 0 5.52 30.34 9.00 o 6 12 0 515.93 519.36 19.23 o 7 12 0 919.20 920.77 26.72 o 8 12 0 194.40 166.87 11.66 o 9 12 0 456.77 481.18 25.41 o 10 12 0 329.84 341.81 42.02 o 11 12 0 86.26 127.33 22.01 o 12 12 0 5.02 67.00 16.56 o 13 12 0 17.41 56.65 12.87 o 14 12 0 17.08 19.46 15.86 o 15 12 0 4.02 36.15 26.72 o 1 13 0 9934.56 10027.04 121.57 o 2 13 0 4720.68 4918.94 65.66 o 3 13 0 1038.64 1089.52 33.01 o 4 13 0 16786.78 16742.78 197.42 o 5 13 0 2265.51 2256.74 37.80 o 6 13 0 745.10 744.69 22.59 o 7 13 0 16954.30 16922.84 201.29 o 8 13 0 614.32 613.49 22.86 o 9 13 0 130.91 101.54 11.14 o 10 13 0 7541.05 7484.63 139.92 o 11 13 0 859.36 837.63 33.78 o 12 13 0 1.78 8.56 10.34 o 13 13 0 2961.89 2927.21 58.44 o 14 13 0 102.18 98.25 19.64 o 1 14 0 28510.76 28214.40 324.27 o 2 14 0 7501.39 7630.34 96.63 o 3 14 0 1869.69 1797.37 32.49 o 4 14 0 21653.18 21460.42 250.60 o 5 14 0 89.27 76.62 9.56 o 6 14 0 13289.04 13576.33 164.57 o 7 14 0 1146.54 1124.51 28.60 o 8 14 0 778.62 801.70 43.65 o 9 14 0 5494.94 5475.36 100.52 o 10 14 0 227.43 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o 2 23 0 97.91 100.19 20.54 o 3 23 0 2119.99 2194.68 71.24 o 4 23 0 497.01 538.19 46.06 o 5 23 0 230.17 243.06 73.89 o 6 23 0 1556.46 1577.58 63.17 o 7 23 0 707.88 781.98 95.94 o 0 24 0 17968.95 17478.81 440.44 o 1 24 0 173.01 153.31 23.26 o 2 24 0 684.14 683.44 48.93 o 3 24 0 8009.57 7974.80 162.78 o 4 24 0 216.04 155.64 33.01 o 5 24 0 1460.33 1406.33 61.39 o 6 24 0 2022.05 2007.72 73.53 o 1 25 0 1171.61 1070.29 62.15 o 2 25 0 1104.68 1033.58 56.17 o 3 25 0 1187.40 1290.51 59.95 o 4 25 0 62.36 47.08 21.90 o -17 1 1 3115.90 3157.29 74.05 o -16 1 1 55.47 40.22 13.45 o -15 1 1 184.22 129.75 18.36 o -14 1 1 2699.67 2758.46 55.10 o -13 1 1 2956.49 2918.57 65.78 o -12 1 1 26.80 19.65 12.23 o -11 1 1 5482.67 5518.47 103.48 o -10 1 1 8737.34 8858.21 126.66 o -9 1 1 4857.70 4953.54 75.85 o -8 1 1 19727.20 19220.07 256.51 o -7 1 1 6411.56 6409.71 91.82 o -6 1 1 15777.98 16132.43 214.78 o -5 1 1 74525.02 76393.12 1013.24 o -4 1 1 4496.80 4493.84 64.44 o -3 1 1 2235.83 2400.03 72.83 o -2 1 1 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