#------------------------------------------------------------------------------ #$Date: 2018-02-28 09:17:44 +0200 (Wed, 28 Feb 2018) $ #$Revision: 206691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/10/2021044.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_2021044 _cell_angle_alpha 90.000 _cell_angle_beta 94.278 _cell_angle_gamma 90.000 _cell_length_a 9.4453 _cell_length_b 17.7439 _cell_length_c 11.3019 _exptl_crystal_F_000 932.00 _reflns_d_resolution_high 0.8403 _cod_data_source_file lf3071140903asup2.hkl _cod_data_source_block 140903a _shelx_title ' 140903a in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 288.23 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2 0 0 58810.72 60473.24 2861.24 o 4 0 0 30776.33 31923.46 1828.74 o 6 0 0 13426.42 15597.91 305.48 o 10 0 0 605.84 609.82 208.77 o 1 1 0 43967.81 33448.86 392.13 o 2 1 0 1546.93 1234.71 66.77 o 3 1 0 9179.76 8515.45 421.36 o 4 1 0 2264.97 1819.62 160.28 o 5 1 0 11637.48 12987.52 814.27 o 6 1 0 1915.37 1804.96 81.04 o 7 1 0 2669.30 2835.30 181.06 o 8 1 0 1140.42 1151.38 113.49 o 9 1 0 793.78 965.33 193.66 o 10 1 0 788.93 727.49 175.44 o 11 1 0 130.69 269.54 169.28 o 5 2 0 8984.47 9602.51 569.60 o 6 2 0 3168.76 3506.85 135.13 o 7 2 0 4497.93 5610.98 252.45 o 8 2 0 397.80 385.82 72.47 o 9 2 0 3008.37 3153.36 264.08 o 10 2 0 63.43 303.67 141.16 o 11 2 0 963.91 709.49 178.00 o 2 3 0 845.14 725.49 60.22 o 4 3 0 3748.25 4551.25 439.36 o 5 3 0 2099.16 1963.76 85.98 o 6 3 0 4838.23 4110.51 231.57 o 7 3 0 564.29 798.78 77.21 o 8 3 0 2567.38 3125.80 139.28 o 9 3 0 121.00 157.00 86.36 o 10 3 0 1749.68 1788.26 221.89 o 11 3 0 76.54 125.74 156.14 o 1 4 0 393.16 571.50 102.33 o 2 4 0 15174.98 15321.69 670.93 o 3 4 0 2212.61 2141.35 212.78 o 4 4 0 21494.72 20882.20 444.46 o 5 4 0 1103.80 1294.00 88.08 o 6 4 0 9377.30 10236.05 482.99 o 7 4 0 1749.51 1785.18 160.94 o 8 4 0 1501.97 2029.46 116.98 o 9 4 0 805.95 953.78 126.93 o 10 4 0 317.40 425.52 135.92 o 11 4 0 316.61 279.44 125.40 o 1 5 0 43481.11 47993.36 1785.95 o 2 5 0 553.91 598.30 86.63 o 3 5 0 28648.95 25448.36 401.25 o 4 5 0 77.84 165.96 40.22 o 5 5 0 17044.02 18610.97 674.87 o 6 5 0 93.01 99.01 50.68 o 7 5 0 4396.96 4967.38 155.02 o 8 5 0 4.57 21.44 52.03 o 9 5 0 809.20 871.40 120.58 o 10 5 0 13.25 115.73 90.97 o 0 6 0 24879.46 30210.05 1190.80 o 2 6 0 28458.74 29047.72 1144.32 o 3 6 0 3191.35 3483.53 211.82 o 4 6 0 16261.96 18426.70 400.19 o 5 6 0 710.47 737.15 61.00 o 6 6 0 6228.86 7535.69 371.11 o 7 6 0 996.74 903.54 180.34 o 8 6 0 1000.32 1119.72 124.00 o 9 6 0 728.70 687.02 125.37 o 10 6 0 247.16 385.79 118.13 o 1 7 0 9268.22 9270.87 266.74 o 2 7 0 12183.68 11445.43 987.62 o 3 7 0 2555.65 2109.21 95.51 o 4 7 0 5198.20 5358.14 518.23 o 5 7 0 182.38 201.81 87.78 o 6 7 0 4806.16 4748.76 494.50 o 7 7 0 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5384.74 5038.65 289.23 o 4 19 0 158.21 110.13 89.17 o 0 20 0 4313.11 4024.26 337.87 o 1 20 0 11.20 13.65 86.58 o 2 20 0 5322.49 5826.89 301.87 o 3 20 0 40.16 128.30 83.06 o 1 21 0 1787.77 1891.56 229.17 o -11 0 1 10.65 140.09 184.04 o -9 0 1 114.48 46.70 153.83 o -7 0 1 1862.81 2240.41 136.42 o -3 0 1 19340.12 17348.70 457.33 o -1 0 1 83075.27 113682.55 2734.57 o 5 0 1 35326.94 45632.48 1801.13 o 7 0 1 6885.94 6867.14 697.27 o 9 0 1 2846.02 3834.87 270.40 o 11 0 1 1022.14 1266.34 252.72 o -11 1 1 376.09 344.07 146.46 o -10 1 1 6.88 151.83 119.68 o -9 1 1 1024.23 1137.10 171.13 o -8 1 1 66.98 147.13 62.23 o -7 1 1 2593.23 2298.98 96.33 o -6 1 1 2421.63 2003.88 89.88 o -5 1 1 6186.36 5744.49 195.84 o -4 1 1 1626.18 2026.75 63.13 o -3 1 1 6006.45 6352.23 566.72 o 2 1 1 11689.17 14782.05 636.92 o 4 1 1 18305.17 20502.06 231.52 o 5 1 1 162.25 164.62 54.26 o 6 1 1 9113.61 9872.62 404.55 o 7 1 1 254.91 272.70 56.90 o 8 1 1 3219.58 3652.32 171.79 o 9 1 1 335.96 299.45 86.76 o 10 1 1 1553.19 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