#------------------------------------------------------------------------------ #$Date: 2016-11-05 04:12:24 +0200 (Sat, 05 Nov 2016) $ #$Revision: 187836 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/19/2241929.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_2241929 _cell_angle_alpha 90.000 _cell_angle_beta 102.583 _cell_angle_gamma 90.000 _cell_length_a 20.7765 _cell_length_b 8.2374 _cell_length_c 15.0022 _exptl_crystal_F_000 1384.00 _reflns_d_resolution_high 0.8100 _cod_data_source_file pj2037IIsup3.hkl _cod_data_source_block II _shelx_title ' scan_0m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 388.42 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 12942.25 12675.84 273.63 o 6 0 0 7584.32 7818.22 188.47 o 8 0 0 86844.73 90753.70 1794.68 o 10 0 0 134301.95 139450.70 3348.92 o 12 0 0 15334.82 14378.44 482.13 o 14 0 0 1884.75 1916.85 149.55 o 16 0 0 7333.86 7698.40 556.61 o 18 0 0 26456.82 27627.20 896.09 o 20 0 0 10967.52 11560.99 818.39 o 22 0 0 835.32 902.00 216.83 o 24 0 0 352.15 346.00 190.62 o 1 1 0 14605.76 14082.81 326.74 o 3 1 0 24865.20 23806.57 354.42 o 5 1 0 25963.95 26438.21 383.60 o 7 1 0 1106.31 942.88 40.46 o 9 1 0 7013.33 6982.96 173.77 o 11 1 0 684.02 826.95 82.60 o 13 1 0 1795.60 1757.69 102.54 o 15 1 0 12482.50 13276.10 334.34 o 17 1 0 2391.11 2474.29 142.27 o 19 1 0 135.97 127.38 67.87 o 21 1 0 1888.98 1892.77 294.69 o 23 1 0 920.22 960.84 163.02 o 0 2 0 3282.52 3736.76 106.85 o 2 2 0 311.81 318.57 23.09 o 4 2 0 973.79 1032.95 37.73 o 6 2 0 1622.19 1643.42 62.37 o 8 2 0 18759.56 18477.09 353.29 o 10 2 0 16537.45 16433.35 351.48 o 12 2 0 4952.01 4835.72 154.34 o 14 2 0 23.31 -6.50 33.07 o 16 2 0 172.08 84.83 53.37 o 18 2 0 2021.20 1939.98 134.85 o 20 2 0 859.78 936.07 136.83 o 22 2 0 1345.48 1242.49 225.06 o 24 2 0 305.09 490.66 195.72 o 1 3 0 5122.93 4933.00 89.04 o 3 3 0 19941.62 18594.40 291.17 o 5 3 0 9399.86 9282.00 182.20 o 7 3 0 42932.99 43156.09 814.23 o 9 3 0 4462.66 4417.01 208.48 o 11 3 0 4660.76 4631.98 162.31 o 13 3 0 9603.74 10153.28 376.83 o 15 3 0 7963.53 8118.34 373.14 o 17 3 0 14101.21 14524.58 473.40 o 19 3 0 3371.48 3364.62 411.87 o 21 3 0 52.98 -52.57 111.88 o 23 3 0 1903.29 2141.11 303.59 o 0 4 0 14342.11 15144.31 385.14 o 2 4 0 23575.29 23747.79 394.84 o 4 4 0 6892.55 6973.31 152.88 o 6 4 0 1966.07 1851.12 81.01 o 8 4 0 33244.70 34014.00 715.89 o 10 4 0 20301.24 20761.62 522.21 o 12 4 0 10259.70 10208.88 311.18 o 14 4 0 1176.79 1167.33 116.10 o 16 4 0 760.79 852.62 153.89 o 18 4 0 4369.46 4144.36 337.11 o 20 4 0 2983.02 3017.50 354.76 o 22 4 0 2738.84 2119.71 333.01 o 1 5 0 2409.22 2602.27 87.75 o 3 5 0 1695.54 1646.46 69.09 o 5 5 0 1741.17 1671.64 146.89 o 7 5 0 2006.11 2198.82 99.90 o 9 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156.66 o 14 8 0 40.08 181.11 159.74 o 3 9 0 4467.00 4370.93 533.09 o 5 9 0 4691.25 4497.40 405.52 o 7 9 0 3293.01 4143.90 410.66 o 9 9 0 1234.61 1248.78 268.69 o 11 9 0 45.08 402.36 190.58 o 4 10 0 560.20 186.03 426.78 o -25 1 1 2267.56 2082.81 496.96 o -23 1 1 3570.54 3504.69 278.36 o -21 1 1 2456.97 2875.17 259.04 o -19 1 1 21.59 -18.89 79.76 o -17 1 1 5287.50 5697.95 262.36 o -15 1 1 9849.98 9618.34 339.07 o -13 1 1 17873.21 17469.63 450.07 o -11 1 1 25108.29 26047.99 561.03 o -9 1 1 1132.87 1074.00 56.33 o -7 1 1 18811.83 19109.38 302.72 o -5 1 1 35989.05 36353.27 593.96 o -3 1 1 78087.86 82037.30 1754.02 o -1 1 1 55886.63 52091.66 1618.30 o 1 1 1 145.46 16.97 18.17 o 3 1 1 26381.60 25661.72 408.23 o 5 1 1 48887.58 45649.68 681.14 o 7 1 1 64582.29 63659.13 946.94 o 9 1 1 32664.95 31111.51 672.85 o 11 1 1 104.49 123.79 48.43 o 13 1 1 12259.36 12360.54 311.10 o 15 1 1 16693.20 18303.82 438.11 o 17 1 1 10078.49 10548.32 292.56 o 19 1 1 2146.11 2316.72 135.90 o 21 1 1 29.64 99.59 83.43 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1235.28 1207.14 296.93 o -11 3 1 271.68 265.24 51.57 o -9 3 1 12.21 -32.47 32.47 o -7 3 1 1390.81 1458.10 77.88 o -5 3 1 9014.56 9447.88 213.50 o -3 3 1 489.78 550.76 41.96 o -1 3 1 4562.23 4931.46 103.11 o 1 3 1 3887.61 4125.22 90.44 o 3 3 1 2826.35 3194.26 72.36 o 5 3 1 2574.36 2716.89 86.94 o 7 3 1 1400.37 1296.94 56.89 o 9 3 1 101.22 134.49 34.64 o 11 3 1 104.91 31.55 29.99 o 13 3 1 480.78 426.82 68.05 o 15 3 1 579.32 517.86 69.80 o 17 3 1 99.37 115.99 51.86 o 19 3 1 68.67 93.44 82.63 o 21 3 1 80.26 152.83 101.26 o 23 3 1 0.89 -88.91 179.17 o -22 4 1 181.82 125.43 177.39 o -20 4 1 5250.17 6698.32 543.89 o -18 4 1 8838.93 8341.44 431.54 o -16 4 1 2365.00 2424.76 364.44 o -14 4 1 10.22 -55.78 71.80 o -12 4 1 4978.68 5188.73 403.26 o -10 4 1 35364.00 35446.00 948.21 o -8 4 1 31915.72 32220.10 683.16 o -6 4 1 8038.61 8131.26 304.82 o -4 4 1 96.51 174.53 26.88 o -2 4 1 21365.57 22446.63 432.50 o 0 4 1 39281.25 38230.50 584.85 o 2 4 1 28390.54 28936.10 469.94 o 4 4 1 30722.54 31062.21 637.95 o 6 4 1 1747.13 1888.98 98.59 o 8 4 1 11190.64 11339.54 249.93 o 10 4 1 20505.56 21243.93 479.94 o 12 4 1 13307.69 13092.04 368.24 o 14 4 1 3724.64 3704.88 162.99 o 16 4 1 46.05 105.02 73.07 o 18 4 1 2177.38 2106.68 247.98 o 20 4 1 6538.75 6929.84 360.59 o 22 4 1 5014.74 5930.76 562.01 o -21 5 1 1147.63 1134.90 428.35 o -19 5 1 68.59 98.05 157.72 o -17 5 1 1112.22 755.12 195.07 o -15 5 1 3679.30 3747.47 350.35 o -13 5 1 7540.66 7868.11 454.71 o -11 5 1 10941.25 10731.04 443.02 o -9 5 1 666.40 709.04 92.56 o -7 5 1 6005.35 5762.73 181.43 o -5 5 1 23493.03 23278.62 503.25 o -3 5 1 40769.66 41552.21 667.16 o -1 5 1 34197.73 35973.00 632.15 o 1 5 1 2474.17 2771.64 185.65 o 3 5 1 4470.58 4385.66 177.78 o 5 5 1 25096.60 25001.74 526.74 o 7 5 1 35723.57 34617.17 804.02 o 9 5 1 12274.29 13255.98 479.93 o 11 5 1 107.26 103.48 55.99 o 13 5 1 2790.97 2876.84 329.33 o 15 5 1 5662.76 6027.01 390.84 o 17 5 1 8859.43 9472.80 423.83 o 19 5 1 4216.79 5588.27 1390.56 o 21 5 1 0.36 -26.68 152.42 o 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