#------------------------------------------------------------------------------ #$Date: 2017-08-15 08:55:21 +0300 (Tue, 15 Aug 2017) $ #$Revision: 199769 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/08/2020852.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_2020852 _cell_angle_alpha 90.000 _cell_angle_beta 98.374 _cell_angle_gamma 90.000 _cell_length_a 7.3985 _cell_length_b 16.4980 _cell_length_c 22.9089 _exptl_crystal_F_000 1864.00 _reflns_d_resolution_high 0.6966 _cod_data_source_file yf3124Isup2.hkl _cod_data_source_block I _shelx_title ' c13_a56 - SHELXL' _shelx_refln_list_code 4 _shelx_f_calc_maximum 515.20 _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 1 0 0 90.69 100.23 17.29 o 2 0 0 17951.78 15211.38 1039.56 o 3 0 0 28543.34 29425.58 1712.52 o 4 0 0 94032.12 96410.58 5611.46 o 5 0 0 733.02 750.54 101.27 o 6 0 0 169.96 461.01 149.94 o 7 0 0 24014.96 22772.86 1659.75 o 8 0 0 4677.51 4600.36 461.93 o 9 0 0 27532.27 26479.45 1944.10 o 10 0 0 2682.42 1665.07 568.76 o 1 1 0 1058.56 1040.28 62.20 o 2 1 0 10115.26 9479.37 426.70 o 3 1 0 1281.49 1108.95 77.08 o 4 1 0 3676.58 3547.01 177.62 o 5 1 0 2250.71 2442.40 143.38 o 6 1 0 26684.91 25162.38 1158.04 o 7 1 0 862.88 973.25 141.47 o 8 1 0 2531.74 2813.65 241.10 o 9 1 0 11407.89 10109.34 602.04 o 10 1 0 4649.81 4869.44 675.98 o 0 2 0 24580.08 23838.34 1558.08 o 1 2 0 27267.21 28779.06 1155.99 o 2 2 0 7249.38 7779.95 328.23 o 3 2 0 54344.03 53570.91 2206.72 o 4 2 0 55442.16 56844.11 2343.28 o 5 2 0 3943.43 3719.31 194.31 o 6 2 0 45961.34 44781.20 2027.39 o 7 2 0 3236.72 3084.30 241.89 o 8 2 0 25.23 241.76 117.93 o 9 2 0 156.61 225.65 133.61 o 10 2 0 1916.64 1690.84 392.22 o 1 3 0 66228.91 66284.42 2925.05 o 2 3 0 6259.00 5654.78 290.91 o 3 3 0 69784.21 68731.78 3059.40 o 4 3 0 22840.16 21893.10 918.28 o 5 3 0 12007.20 11394.64 545.57 o 6 3 0 29553.40 28441.06 1307.16 o 7 3 0 6876.04 6513.07 411.18 o 8 3 0 1794.42 1736.37 191.79 o 9 3 0 82.27 317.74 152.09 o 10 3 0 15165.12 15662.04 1988.92 o 0 4 0 18614.19 18071.85 1195.86 o 1 4 0 21654.87 21891.67 1151.14 o 2 4 0 7237.91 6934.68 288.29 o 3 4 0 1719.74 1918.18 124.76 o 4 4 0 32773.17 33191.78 1497.26 o 5 4 0 8474.80 7483.18 386.62 o 6 4 0 1807.51 1997.25 163.80 o 7 4 0 1615.21 1766.30 159.56 o 8 4 0 2516.56 2637.03 248.24 o 9 4 0 857.87 869.22 171.60 o 10 4 0 1295.93 1094.43 311.34 o 1 5 0 25643.34 24307.16 1060.39 o 2 5 0 1090.76 1034.40 68.33 o 3 5 0 100769.76 102620.96 4540.97 o 4 5 0 257.38 476.99 73.55 o 5 5 0 17145.67 17367.67 803.43 o 6 5 0 102.26 150.11 84.36 o 7 5 0 6580.59 7312.41 442.79 o 8 5 0 11508.36 11714.32 669.64 o 9 5 0 3829.32 3674.74 451.72 o 10 5 0 6001.15 5997.25 721.53 o 0 6 0 1158.90 993.99 86.87 o 1 6 0 449.61 419.77 43.12 o 2 6 0 54195.36 54333.91 2234.95 o 3 6 0 33332.98 32296.38 1348.49 o 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142.51 o 5 16 0 145.02 242.47 210.65 o 6 16 0 1129.06 1150.19 296.83 o 7 16 0 650.12 796.63 232.84 o 1 17 0 18172.91 18114.49 931.43 o 2 17 0 1958.98 1915.33 221.81 o 3 17 0 5583.03 5388.53 415.42 o 4 17 0 1789.98 1892.51 294.22 o 5 17 0 10679.26 10919.36 837.46 o 6 17 0 3266.57 2840.36 386.10 o 7 17 0 157.45 1783.39 696.21 o 0 18 0 35999.51 33797.55 2372.44 o 1 18 0 1676.06 2167.45 216.48 o 2 18 0 1740.07 1656.16 219.70 o 3 18 0 3306.86 3395.86 317.26 o 4 18 0 10369.60 11117.80 836.83 o 5 18 0 7735.95 7393.62 648.95 o 6 18 0 4257.33 4953.87 801.76 o 1 19 0 1063.66 1119.01 172.04 o 2 19 0 1954.38 1813.90 226.85 o 3 19 0 471.00 634.12 182.17 o 4 19 0 7229.47 7272.01 631.76 o 5 19 0 4908.77 5326.77 693.69 o 6 19 0 68.10 83.14 330.32 o 0 20 0 17857.84 18330.88 1349.92 o 1 20 0 280.08 254.29 173.71 o 2 20 0 8611.05 8070.81 565.44 o 3 20 0 1839.24 2426.61 331.99 o 4 20 0 6248.68 6932.87 623.50 o 5 20 0 149.68 -331.79 398.09 o 1 21 0 815.64 753.33 207.31 o 2 21 0 5088.70 5527.28 425.08 o 3 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