#------------------------------------------------------------------------------ #$Date: 2019-06-26 07:09:49 +0300 (Wed, 26 Jun 2019) $ #$Revision: 216558 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/16/2021685.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_2021685 _cell_angle_alpha 90.000 _cell_angle_beta 111.366 _cell_angle_gamma 90.000 _cell_length_a 9.5062 _cell_length_b 22.4833 _cell_length_c 10.6839 _exptl_crystal_F_000 964.00 _reflns_d_resolution_high 0.8406 _cod_data_source_file lf3097Isup2.hkl _cod_data_source_block I _shelx_title ' 140319B in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 229.53 _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 8212.07 7020.41 278.79 o 3 0 0 709.12 1036.13 49.52 o 4 0 0 2099.57 2197.33 84.76 o 5 0 0 2160.16 2103.53 118.71 o 6 0 0 7548.20 7236.58 335.61 o 7 0 0 6453.75 6865.70 354.56 o 8 0 0 108.42 98.25 53.27 o 9 0 0 757.87 892.35 150.91 o 10 0 0 65.92 13.27 44.24 o 2 1 0 1547.55 1394.86 50.26 o 3 1 0 812.12 787.09 32.12 o 4 1 0 55.03 50.76 10.51 o 5 1 0 1448.41 1494.03 88.67 o 6 1 0 76.23 85.52 23.65 o 7 1 0 7.33 45.18 16.75 o 8 1 0 2.57 -13.49 20.30 o 9 1 0 5.66 21.68 31.07 o 10 1 0 126.38 84.58 36.31 o 1 2 0 14040.49 15217.81 302.46 o 2 2 0 6343.60 5834.76 104.53 o 3 2 0 146.68 92.54 13.31 o 4 2 0 21.12 26.09 6.30 o 5 2 0 5431.38 5577.83 169.59 o 6 2 0 3015.39 3027.64 133.66 o 7 2 0 2642.31 2604.44 137.72 o 8 2 0 189.62 128.01 29.45 o 9 2 0 454.85 420.35 66.39 o 10 2 0 69.20 27.99 27.43 o 1 3 0 497.33 430.38 28.25 o 2 3 0 770.04 676.63 34.64 o 3 3 0 338.75 401.73 28.45 o 4 3 0 3138.63 2963.55 91.85 o 5 3 0 4815.05 4918.94 139.04 o 6 3 0 1120.01 1199.89 84.69 o 7 3 0 1.64 14.20 20.10 o 8 3 0 29.07 6.24 18.29 o 9 3 0 198.15 198.61 49.57 o 10 3 0 618.68 698.37 100.91 o 0 4 0 7459.84 6704.05 148.11 o 1 4 0 2378.15 2208.50 118.25 o 2 4 0 2226.99 2115.93 60.82 o 3 4 0 130.08 135.93 17.59 o 4 4 0 388.94 340.47 35.33 o 5 4 0 561.47 558.23 46.79 o 6 4 0 55.02 32.35 24.28 o 7 4 0 2.93 47.21 20.89 o 8 4 0 91.47 105.81 29.56 o 9 4 0 87.68 109.50 28.81 o 10 4 0 52.25 72.10 32.32 o 1 5 0 482.74 534.13 32.50 o 2 5 0 217.31 167.18 16.91 o 3 5 0 531.17 681.40 44.32 o 4 5 0 616.21 616.18 52.64 o 5 5 0 4406.02 4106.44 167.01 o 6 5 0 2208.87 2028.73 123.05 o 7 5 0 929.85 884.51 80.15 o 8 5 0 1.48 -28.24 18.83 o 9 5 0 170.79 153.07 36.77 o 10 5 0 671.16 708.09 122.51 o 0 6 0 12446.50 13043.88 207.62 o 1 6 0 1160.99 1115.91 57.28 o 2 6 0 572.16 597.44 39.05 o 3 6 0 1321.91 1485.11 74.22 o 4 6 0 19.91 20.12 8.61 o 5 6 0 91.41 85.35 21.21 o 6 6 0 1188.41 1177.14 85.90 o 7 6 0 1015.06 1046.35 88.76 o 8 6 0 28.56 -1.32 19.55 o 9 6 0 0.47 -3.18 30.52 o 10 6 0 81.62 47.35 77.03 o 1 7 0 124.20 123.44 17.75 o 2 7 0 11.93 4.45 14.24 o 3 7 0 397.52 344.18 28.44 o 4 7 0 2874.47 2654.28 112.07 o 5 7 0 4531.89 4737.34 164.91 o 6 7 0 458.93 508.78 55.75 o 7 7 0 16.59 56.44 30.28 o 8 7 0 3.46 -27.44 31.16 o 9 7 0 130.32 116.81 37.05 o 10 7 0 255.72 306.00 98.31 o 0 8 0 8224.82 8547.90 177.19 o 1 8 0 4248.21 4332.06 98.90 o 2 8 0 3171.23 3209.74 115.74 o 3 8 0 546.16 514.03 38.82 o 4 8 0 169.65 136.39 25.11 o 5 8 0 1211.75 1236.84 83.50 o 6 8 0 3147.96 3222.20 138.79 o 7 8 0 1241.38 1206.04 120.37 o 8 8 0 73.53 150.37 38.42 o 9 8 0 227.11 221.62 65.16 o 10 8 0 128.62 126.80 55.57 o 1 9 0 3.59 23.65 14.69 o 2 9 0 216.86 182.13 21.34 o 3 9 0 2920.56 2768.01 90.96 o 4 9 0 497.45 455.90 37.54 o 5 9 0 37.01 33.93 13.53 o 6 9 0 325.76 316.51 43.09 o 7 9 0 118.75 153.42 44.36 o 8 9 0 205.53 183.40 47.35 o 9 9 0 173.58 198.22 51.71 o 0 10 0 7204.60 8013.45 226.58 o 1 10 0 7759.57 8369.60 165.70 o 2 10 0 1921.43 1959.39 73.19 o 3 10 0 55.52 47.34 14.03 o 4 10 0 54.11 65.21 25.03 o 5 10 0 2168.16 2144.53 89.12 o 6 10 0 1796.82 1721.34 139.58 o 7 10 0 1795.71 1869.64 152.58 o 8 10 0 637.79 667.54 125.11 o 9 10 0 197.53 220.51 59.30 o 1 11 0 1806.13 2217.37 89.81 o 2 11 0 545.56 582.68 41.93 o 3 11 0 34.51 16.57 12.18 o 4 11 0 376.73 366.83 36.57 o 5 11 0 1169.27 890.25 159.92 o 6 11 0 191.97 172.52 28.78 o 7 11 0 114.07 113.45 39.45 o 8 11 0 18.29 25.95 50.94 o 9 11 0 41.61 61.92 23.20 o 0 12 0 554.77 566.03 56.80 o 1 12 0 2232.16 2352.71 108.38 o 2 12 0 3347.26 4003.82 121.57 o 3 12 0 452.65 584.24 48.80 o 4 12 0 468.69 408.63 38.96 o 5 12 0 285.88 253.97 34.49 o 6 12 0 11.35 21.85 26.61 o 7 12 0 301.55 301.97 62.41 o 8 12 0 795.30 780.99 144.79 o 9 12 0 190.04 291.49 93.20 o 1 13 0 443.20 460.57 43.21 o 2 13 0 7096.37 7695.99 171.24 o 3 13 0 1286.93 1195.66 95.93 o 4 13 0 2706.64 2701.29 121.06 o 5 13 0 1870.83 1319.26 331.77 o 6 13 0 12.88 1.10 43.01 o 7 13 0 143.15 187.84 70.21 o 8 13 0 313.23 325.11 98.60 o 9 13 0 256.70 304.23 90.86 o 0 14 0 469.40 391.30 62.29 o 1 14 0 34.02 41.05 23.37 o 2 14 0 0.55 25.98 14.76 o 3 14 0 276.42 345.60 41.27 o 4 14 0 14.80 42.81 12.25 o 5 14 0 4.89 25.70 46.22 o 6 14 0 38.43 92.30 55.62 o 7 14 0 8.45 -18.06 58.57 o 8 14 0 5.85 -15.03 59.28 o 1 15 0 327.61 253.93 59.29 o 2 15 0 1213.93 1384.20 87.63 o 3 15 0 1257.43 1315.61 107.03 o 4 15 0 1734.55 1752.39 120.50 o 5 15 0 1461.52 1499.85 183.86 o 6 15 0 438.69 457.08 107.73 o 7 15 0 0.43 -28.92 45.27 o 8 15 0 31.88 7.07 48.50 o 0 16 0 806.20 873.61 94.10 o 1 16 0 840.12 917.57 76.82 o 2 16 0 119.95 69.48 24.79 o 3 16 0 77.88 39.47 25.79 o 4 16 0 251.36 285.58 82.45 o 5 16 0 6.28 -10.89 29.51 o 6 16 0 29.93 11.91 32.14 o 7 16 0 202.01 182.41 70.13 o 8 16 0 204.22 177.93 81.45 o 1 17 0 74.49 82.30 28.68 o 2 17 0 1037.51 1127.73 103.55 o 3 17 0 90.92 117.59 31.55 o 4 17 0 306.27 302.32 78.45 o 5 17 0 776.87 620.76 128.21 o 6 17 0 0.61 -0.19 22.24 o 7 17 0 28.20 62.52 54.20 o 8 17 0 6.19 21.68 33.69 o 0 18 0 608.22 602.00 80.42 o 1 18 0 40.35 51.91 22.15 o 2 18 0 1028.98 1143.15 108.92 o 3 18 0 170.61 191.45 43.39 o 4 18 0 18.93 15.06 55.88 o 5 18 0 233.86 177.79 62.15 o 6 18 0 218.89 269.28 89.16 o 7 18 0 87.62 39.60 43.41 o 1 19 0 104.98 96.64 33.23 o 2 19 0 14.47 27.20 19.40 o 3 19 0 0.50 9.27 29.22 o 4 19 0 87.19 29.23 32.18 o 5 19 0 8.81 -3.61 24.96 o 6 19 0 23.56 -41.47 54.04 o 7 19 0 0.11 23.46 46.79 o 0 20 0 220.15 189.79 53.11 o 1 20 0 898.51 952.00 97.32 o 2 20 0 970.77 1083.55 111.24 o 3 20 0 48.06 11.01 37.19 o 4 20 0 21.33 -20.90 30.81 o 5 20 0 528.04 445.79 119.62 o 6 20 0 111.58 69.12 58.27 o 1 21 0 584.85 605.41 93.10 o 2 21 0 418.66 403.01 101.54 o 3 21 0 482.03 483.61 120.53 o 4 21 0 636.77 757.98 145.36 o 5 21 0 109.17 66.78 23.38 o 6 21 0 27.21 67.23 54.12 o 0 22 0 2491.16 3565.18 431.70 o 1 22 0 166.27 140.91 52.53 o 2 22 0 0.66 44.87 52.12 o 3 22 0 15.10 31.48 23.44 o 4 22 0 26.43 65.98 25.61 o 5 22 0 75.26 124.88 57.82 o 1 23 0 12.28 -30.94 44.30 o 2 23 0 649.49 617.19 146.03 o 3 23 0 1323.78 1607.45 173.84 o 4 23 0 878.53 847.54 162.89 o 5 23 0 481.80 435.29 165.59 o 0 24 0 172.32 209.70 99.55 o 1 24 0 3.16 29.73 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166.48 58.92 o -10 4 1 959.31 1032.75 124.81 o -9 4 1 17.71 49.56 22.82 o -8 4 1 1533.06 1644.86 114.86 o -7 4 1 573.23 625.66 54.16 o -6 4 1 174.75 213.50 31.39 o -5 4 1 185.13 146.55 22.08 o -4 4 1 469.54 415.76 35.69 o -3 4 1 325.39 268.51 28.35 o -2 4 1 382.95 383.74 39.73 o -1 4 1 52683.96 52410.20 449.71 o 0 4 1 94.36 26.75 14.33 o 1 4 1 1.41 65.48 39.50 o 2 4 1 446.64 348.74 24.13 o 3 4 1 754.42 733.76 38.86 o 4 4 1 274.84 284.05 26.89 o 5 4 1 2162.23 2185.48 109.26 o 6 4 1 2499.30 2579.05 130.04 o 7 4 1 726.80 650.74 70.70 o 8 4 1 1033.60 1113.70 101.65 o 9 4 1 9.71 25.96 29.83 o 10 4 1 71.14 64.18 45.38 o -10 5 1 15.96 -7.14 21.67 o -9 5 1 9.69 -17.71 23.35 o -8 5 1 2.70 22.28 21.46 o -7 5 1 80.66 77.53 20.75 o -6 5 1 1075.19 1035.22 68.91 o -5 5 1 186.34 181.86 22.07 o -4 5 1 497.65 597.23 53.25 o -3 5 1 1552.57 1458.08 66.88 o -2 5 1 1228.15 1339.93 63.92 o -1 5 1 9437.95 9883.18 157.80 o 0 5 1 1982.69 1935.41 69.61 o 1 5 1 872.37 945.51 86.70 o 2 5 1 1409.63 1394.46 48.78 o 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9 1 29.68 32.73 24.04 o -6 9 1 5787.84 5862.30 250.17 o -5 9 1 3209.08 3178.34 170.87 o -4 9 1 1831.37 1681.86 81.37 o -3 9 1 4356.09 4666.75 147.93 o -2 9 1 616.64 656.34 43.61 o -1 9 1 720.70 792.24 49.18 o 0 9 1 5681.16 6047.02 126.75 o 1 9 1 13801.62 14521.86 255.41 o 2 9 1 742.17 708.89 58.29 o 3 9 1 2732.96 2663.89 117.87 o 4 9 1 1572.13 1585.36 77.69 o 5 9 1 50.23 64.86 13.74 o 6 9 1 106.78 141.38 40.57 o 7 9 1 609.25 727.72 94.90 o 8 9 1 704.07 757.97 112.33 o 9 9 1 320.74 328.44 77.47 o -10 10 1 25.66 -15.40 43.25 o -9 10 1 16.96 14.77 27.67 o -8 10 1 39.84 62.22 37.97 o -7 10 1 42.60 55.06 25.20 o -6 10 1 282.42 282.76 51.32 o -5 10 1 49.71 72.98 20.48 o -4 10 1 971.88 1019.46 85.46 o -3 10 1 526.51 455.13 47.03 o -2 10 1 695.84 855.16 51.40 o -1 10 1 97.34 89.12 17.95 o 0 10 1 1191.81 1156.52 58.77 o 1 10 1 10.48 -6.56 18.76 o 2 10 1 171.76 213.41 30.96 o 3 10 1 898.82 1014.86 74.92 o 4 10 1 430.53 457.01 48.54 o 5 10 1 256.36 282.53 39.85 o 6 10 1 186.50 186.79 44.53 o 7 10 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