#------------------------------------------------------------------------------ #$Date: 2018-10-25 05:40:06 +0300 (Thu, 25 Oct 2018) $ #$Revision: 211615 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/12/2021287.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_2021287 _cell_angle_alpha 90.000 _cell_angle_beta 97.444 _cell_angle_gamma 90.000 _cell_length_a 10.7890 _cell_length_b 7.8493 _cell_length_c 14.3799 _exptl_crystal_F_000 624.00 _reflns_d_resolution_high 0.7965 _cod_data_source_file yf31498sup9.hkl _cod_data_source_block 8 _shelx_title ' aw22 in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 126.60 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' 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 -9 0 226.36 245.95 9.26 o 2 -9 0 304.39 310.47 10.57 o 3 -9 0 162.41 168.38 7.08 o 4 -9 0 487.93 536.74 12.99 o 5 -9 0 111.33 115.26 4.27 o 6 -8 0 302.33 295.29 8.45 o 7 -8 0 1499.24 1297.35 24.72 o 4 -7 0 1614.26 1530.16 33.28 o 5 -7 0 328.41 331.83 11.60 o 6 -7 0 124.49 124.24 6.81 o 7 -7 0 348.83 373.16 11.32 o 8 -7 0 130.15 137.65 5.85 o 9 -7 0 533.32 532.39 11.87 o 4 -6 0 1032.20 992.64 24.33 o 5 -6 0 967.33 953.46 23.88 o 6 -6 0 3499.24 3525.85 68.37 o 7 -6 0 721.68 722.48 19.22 o 8 -6 0 964.14 1004.79 23.36 o 9 -6 0 322.31 329.87 10.07 o 10 -6 0 0.46 4.34 2.16 o 7 -5 0 909.09 810.52 21.34 o 8 -5 0 570.65 630.71 17.43 o 9 -5 0 158.23 175.80 7.80 o 10 -5 0 310.15 353.40 10.23 o 11 -5 0 280.03 279.37 7.31 o 2 -4 0 528.81 523.52 17.20 o 3 -4 0 1156.46 1101.94 31.15 o 4 -4 0 1370.48 1402.94 39.73 o 5 -4 0 782.66 852.49 31.54 o 6 -4 0 1719.24 1767.99 53.07 o 7 -4 0 818.46 817.12 34.78 o 8 -4 0 1513.80 1565.02 33.95 o 9 -4 0 1052.38 993.22 23.44 o 10 -4 0 1234.26 1251.72 26.74 o 1 -3 0 3374.20 3141.93 59.55 o 2 -3 0 520.82 523.67 16.31 o 3 -3 0 6096.65 5772.81 111.04 o 4 -3 0 2955.16 3123.15 68.71 o 5 -3 0 5640.18 5638.36 115.44 o 6 -3 0 3114.89 3000.50 73.00 o 7 -3 0 131.39 151.92 14.08 o 8 -3 0 3282.94 3193.26 114.60 o 9 -3 0 1179.23 1224.02 27.40 o 10 -3 0 543.97 538.16 27.79 o 1 -2 0 3548.00 3244.13 60.12 o 2 -2 0 6956.08 6336.07 115.51 o 3 -2 0 6633.18 6298.37 117.67 o 4 -2 0 61.36 56.93 6.87 o 5 -2 0 2426.45 2335.19 55.65 o 6 -2 0 59.13 75.92 8.92 o 7 -2 0 2331.31 2331.23 62.03 o 8 -2 0 935.69 924.75 37.34 o 9 -2 0 624.53 647.08 19.97 o 10 -2 0 1747.57 1804.54 36.97 o 11 -2 0 364.82 364.08 10.66 o 12 -2 0 435.73 424.32 10.40 o 1 -1 0 1209.64 1173.39 23.55 o 2 -1 0 3705.07 3560.24 66.66 o 3 -1 0 7135.23 6275.84 115.75 o 4 -1 0 5849.33 5605.62 107.45 o 5 -1 0 8938.85 9238.97 172.89 o 6 -1 0 814.49 789.65 27.79 o 7 -1 0 6000.80 6248.36 129.62 o 8 -1 0 3538.68 3352.20 216.11 o 9 -1 0 1156.30 1091.74 24.84 o 10 -1 0 1503.25 1421.77 30.52 o 11 -1 0 184.22 182.91 7.33 o 12 -1 0 373.41 350.48 9.66 o 1 0 0 101.53 112.29 3.80 o 4 0 0 100.18 123.67 13.07 o 5 0 0 2389.11 2333.08 28.94 o 6 0 0 1106.00 1094.02 33.90 o 7 0 0 562.22 525.88 15.17 o 8 0 0 427.63 420.46 11.69 o 9 0 0 41.39 49.98 4.66 o 10 0 0 4.62 7.85 3.22 o 11 0 0 13.00 19.52 3.51 o 12 0 0 32.96 36.71 3.59 o 13 0 0 84.73 70.93 3.22 o 1 1 0 1412.06 1416.56 83.98 o 2 1 0 3418.15 3393.78 44.59 o 4 1 0 6061.77 6015.32 64.34 o 5 1 0 9071.34 9046.88 129.18 o 6 1 0 871.53 923.79 20.13 o 7 1 0 6245.72 6570.78 204.19 o 8 1 0 3286.79 3225.68 61.63 o 9 1 0 1285.82 1223.50 27.61 o 10 1 0 1438.24 1463.08 31.85 o 11 1 0 219.50 235.32 8.84 o 12 1 0 361.53 346.68 10.14 o 13 1 0 200.56 180.75 16.61 o 1 2 0 3462.07 3444.35 98.27 o 2 2 0 7009.57 6788.19 123.84 o 3 2 0 7054.40 6258.81 113.41 o 4 2 0 26.57 37.68 3.48 o 5 2 0 2652.25 2710.99 47.75 o 6 2 0 65.84 81.05 5.82 o 8 2 0 861.64 832.64 14.37 o 9 2 0 637.23 635.42 16.29 o 10 2 0 1629.52 1661.58 35.49 o 11 2 0 390.93 388.12 12.00 o 12 2 0 443.30 438.68 11.60 o 13 2 0 835.29 758.79 34.87 o 1 3 0 3328.29 3088.23 61.85 o 2 3 0 537.57 579.32 19.25 o 3 3 0 6353.76 5758.88 75.17 o 4 3 0 2826.88 2976.51 34.60 o 5 3 0 5469.31 5398.95 110.58 o 6 3 0 2965.02 2951.49 69.75 o 7 3 0 128.69 130.66 4.86 o 8 3 0 3124.45 3051.75 42.06 o 9 3 0 1155.01 1147.79 26.90 o 10 3 0 547.89 539.52 15.25 o 11 3 0 1179.54 1200.11 25.92 o 12 3 0 439.67 419.46 11.94 o 0 4 0 541.26 544.93 12.73 o 1 4 0 915.17 887.62 14.03 o 2 4 0 558.68 545.92 8.44 o 3 4 0 1125.81 1039.53 18.17 o 4 4 0 1323.49 1318.86 22.54 o 6 4 0 1701.13 1672.48 20.32 o 7 4 0 869.24 892.53 15.34 o 8 4 0 1556.71 1600.38 35.49 o 9 4 0 1097.15 1067.33 25.24 o 10 4 0 1227.28 1221.39 26.77 o 11 4 0 720.27 748.10 17.04 o 12 4 0 287.03 295.74 7.57 o 1 5 0 7861.38 7497.28 120.01 o 2 5 0 3657.82 3352.21 49.92 o 3 5 0 3817.22 3547.64 46.79 o 4 5 0 3905.77 3764.98 70.63 o 5 5 0 1143.41 1106.54 24.06 o 6 5 0 3065.16 3033.24 108.00 o 7 5 0 827.15 792.46 14.45 o 8 5 0 543.82 594.76 17.56 o 0 6 0 5864.12 5228.14 95.58 o 1 6 0 359.00 345.84 7.87 o 2 6 0 2287.74 2110.52 32.54 o 3 6 0 2725.91 2502.52 34.58 o 4 6 0 1022.32 991.75 22.45 o 5 6 0 841.43 838.54 19.88 o 6 6 0 3395.25 3348.62 63.01 o 7 6 0 718.27 726.15 17.64 o 1 7 0 3306.97 3186.66 30.52 o 2 7 0 1054.74 1052.21 18.08 o 3 7 0 686.09 665.50 16.99 o 4 7 0 1586.65 1570.28 32.91 o 5 7 0 284.48 293.19 10.04 o 6 7 0 131.54 134.92 6.37 o 0 8 0 946.86 902.83 20.95 o 1 8 0 417.69 392.25 11.59 o 2 8 0 2334.62 2188.64 43.47 o 3 8 0 461.66 445.31 12.77 o 4 8 0 1028.24 1042.81 22.98 o 5 8 0 499.44 502.27 12.86 o 2 9 0 309.10 306.14 9.37 o 3 9 0 154.09 155.93 6.16 o -5 -9 1 1566.33 1565.28 29.47 o -4 -9 1 329.27 323.52 9.18 o -3 -9 1 2099.32 2281.02 43.99 o -2 -9 1 685.65 744.35 18.18 o -1 -9 1 1247.26 1383.13 29.24 o 0 -9 1 1362.23 1503.81 21.71 o 4 -9 1 92.81 91.90 4.65 o 5 -9 1 27.41 24.79 2.23 o -7 -8 1 551.80 519.04 11.39 o -6 -8 1 187.67 181.07 4.62 o 1 -8 1 752.25 739.85 18.18 o 6 -8 1 174.32 166.62 5.82 o 7 -8 1 483.27 399.24 9.13 o -9 -7 1 230.17 223.72 6.55 o -8 -7 1 796.63 869.60 19.20 o -7 -7 1 205.41 227.37 8.59 o -6 -7 1 1543.15 1540.54 32.78 o -5 -7 1 2081.43 2108.99 43.04 o -4 -7 1 230.05 239.20 9.49 o 4 -7 1 1723.33 1728.59 37.16 o 5 -7 1 980.01 968.76 23.50 o 6 -7 1 487.33 492.28 14.21 o 7 -7 1 842.10 899.03 20.66 o 8 -7 1 296.49 300.22 8.77 o 9 -7 1 158.67 177.05 5.38 o -10 -6 1 156.96 161.13 5.54 o -9 -6 1 687.50 753.00 17.71 o -8 -6 1 632.44 675.02 17.61 o -7 -6 1 36.47 35.83 4.65 o -6 -6 1 424.97 447.91 14.54 o -5 -6 1 277.03 268.42 10.79 o -4 -6 1 186.33 189.23 8.63 o 6 -6 1 2128.34 2178.96 45.51 o 7 -6 1 485.75 497.92 14.96 o 8 -6 1 1510.65 1681.79 34.96 o 9 -6 1 937.20 976.02 21.28 o 10 -6 1 57.04 55.88 3.23 o -11 -5 1 315.63 303.68 7.86 o -10 -5 1 150.12 175.02 6.95 o -9 -5 1 683.80 692.14 17.58 o -8 -5 1 4.86 17.14 4.13 o -7 -5 1 348.68 357.42 12.59 o -6 -5 1 242.33 235.22 9.97 o 8 -5 1 930.87 970.82 23.60 o 9 -5 1 807.07 882.19 20.86 o 10 -5 1 1910.54 1954.16 37.70 o -10 -4 1 328.30 328.52 10.44 o -9 -4 1 700.13 717.84 18.39 o -8 -4 1 875.14 896.09 22.16 o -7 -4 1 3998.41 3719.37 71.15 o -5 -4 1 2189.73 2199.87 57.71 o -4 -4 1 8316.68 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770.08 738.77 17.93 o -2 5 1 362.42 346.20 7.18 o -1 5 1 139.99 124.07 3.96 o 0 5 1 320.54 311.75 6.89 o 1 5 1 1443.52 1397.47 48.36 o 2 5 1 427.46 417.94 10.59 o 3 5 1 2570.68 2448.42 67.47 o 4 5 1 2043.49 1890.24 57.39 o 5 5 1 1234.60 1242.19 19.70 o 6 5 1 978.44 954.18 24.86 o 7 5 1 1278.62 1315.17 21.11 o 8 5 1 937.08 960.56 24.30 o -6 6 1 420.56 414.04 12.31 o -5 6 1 261.21 297.56 10.05 o -4 6 1 269.93 271.78 16.71 o -3 6 1 140.74 149.37 4.89 o -2 6 1 56.69 50.04 3.09 o -1 6 1 5.82 12.67 2.10 o 0 6 1 2506.97 2399.52 35.62 o 1 6 1 362.28 369.83 8.25 o 2 6 1 2004.31 1905.82 27.72 o 3 6 1 3437.67 3295.14 36.48 o 4 6 1 353.68 362.04 8.30 o 5 6 1 2709.49 2754.98 52.79 o 6 6 1 2065.78 2085.19 41.40 o 7 6 1 471.32 474.76 12.80 o -6 7 1 1535.49 1564.30 32.26 o -5 7 1 2082.13 2123.30 42.18 o -4 7 1 186.27 193.81 8.11 o -3 7 1 5077.65 4819.95 63.15 o -2 7 1 75.39 86.98 6.03 o -1 7 1 391.90 367.94 10.15 o 0 7 1 3247.85 3021.45 33.63 o 1 7 1 544.06 533.95 8.77 o 2 7 1 2283.50 2196.52 29.72 o 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