#------------------------------------------------------------------------------ #$Date: 2020-05-23 08:15:05 +0300 (Sat, 23 May 2020) $ #$Revision: 252318 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/34/2243404.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_2243404 _cell_angle_alpha 90.000 _cell_angle_beta 104.497 _cell_angle_gamma 90.000 _cell_length_a 16.3265 _cell_length_b 8.0566 _cell_length_c 20.5646 _exptl_crystal_F_000 1144.00 _reflns_d_resolution_high 0.8281 _cod_data_source_file fy2144Isup2.hkl _cod_data_source_block I _shelx_title ' s18_a06 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 209.75 _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 28.37 27.31 3.87 o 4 0 0 5952.20 5201.87 316.05 o 6 0 0 123.53 133.69 14.04 o 8 0 0 1961.04 2364.61 168.95 o 10 0 0 96.20 115.77 50.97 o 12 0 0 203.67 193.00 42.75 o 14 0 0 199.50 207.98 42.38 o 16 0 0 473.48 386.36 69.21 o 18 0 0 46.24 139.35 75.75 o 1 1 0 205.65 82.25 8.40 o 2 1 0 20907.35 21317.36 789.44 o 3 1 0 3900.74 3871.67 152.17 o 4 1 0 8619.75 8579.95 472.83 o 5 1 0 2294.18 2259.93 104.60 o 6 1 0 394.42 396.50 20.72 o 7 1 0 0.26 3.15 10.80 o 8 1 0 788.67 860.09 42.57 o 9 1 0 1017.53 1030.37 47.62 o 10 1 0 31.04 59.21 11.36 o 11 1 0 1568.13 1588.64 84.69 o 12 1 0 27.21 21.12 15.50 o 13 1 0 41.33 23.84 21.62 o 14 1 0 250.59 175.46 25.83 o 15 1 0 48.94 38.42 26.91 o 16 1 0 725.77 636.38 58.40 o 17 1 0 3.00 -38.64 38.64 o 18 1 0 11.52 -6.57 31.67 o 0 2 0 23100.33 22181.79 1107.77 o 1 2 0 677.42 665.47 26.47 o 2 2 0 14342.01 12946.45 596.37 o 3 2 0 2719.72 2301.92 106.84 o 4 2 0 3580.27 3007.91 137.32 o 5 2 0 231.59 198.79 19.76 o 6 2 0 126.26 149.44 15.38 o 7 2 0 0.05 -9.41 9.41 o 8 2 0 95.17 89.41 14.41 o 9 2 0 313.29 308.07 24.32 o 10 2 0 5.44 18.41 13.47 o 11 2 0 188.49 238.53 24.79 o 12 2 0 29.38 13.07 17.03 o 13 2 0 113.90 149.34 24.09 o 14 2 0 34.26 86.70 25.90 o 15 2 0 133.33 125.49 32.14 o 16 2 0 269.18 297.16 40.73 o 17 2 0 22.74 -23.32 43.73 o 18 2 0 2.68 -7.17 51.53 o 1 3 0 289.97 294.37 18.24 o 2 3 0 1968.58 2019.53 101.30 o 3 3 0 69.05 88.97 9.14 o 4 3 0 91.93 97.72 9.89 o 5 3 0 1694.25 1819.17 81.03 o 6 3 0 371.10 941.56 129.28 o 7 3 0 16.04 37.45 24.80 o 8 3 0 948.02 970.02 59.00 o 9 3 0 36.62 117.20 24.64 o 10 3 0 146.46 181.54 33.59 o 11 3 0 0.13 -7.84 16.46 o 12 3 0 18.06 100.49 21.25 o 13 3 0 15.23 19.46 20.53 o 14 3 0 384.45 323.53 37.72 o 15 3 0 0.19 21.67 28.75 o 16 3 0 142.62 114.95 40.62 o 17 3 0 0.00 -2.49 56.94 o 18 3 0 49.93 68.26 52.25 o 0 4 0 5481.80 5459.61 388.07 o 1 4 0 2.07 17.47 9.97 o 2 4 0 1925.28 1926.60 97.66 o 3 4 0 831.18 963.99 51.83 o 4 4 0 33.79 73.10 12.28 o 5 4 0 121.51 114.79 12.99 o 6 4 0 4818.76 4634.93 201.89 o 7 4 0 84.95 63.33 15.70 o 8 4 0 551.22 563.94 47.63 o 9 4 0 105.75 116.22 20.22 o 10 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327.96 390.53 44.67 o 13 6 0 126.65 23.99 38.27 o 14 6 0 29.41 -40.71 41.35 o 15 6 0 7.58 60.92 57.08 o 1 7 0 522.19 453.95 36.84 o 2 7 0 284.41 336.80 29.76 o 3 7 0 180.09 219.86 29.25 o 4 7 0 18.32 61.18 25.07 o 5 7 0 75.92 108.92 24.83 o 6 7 0 1.09 -5.94 25.14 o 7 7 0 373.15 503.46 45.18 o 8 7 0 45.62 69.80 28.02 o 9 7 0 0.97 11.20 32.29 o 10 7 0 19.11 33.96 36.03 o 11 7 0 29.03 -4.05 46.53 o 12 7 0 51.25 14.35 40.73 o 13 7 0 46.85 3.92 45.72 o 0 8 0 3110.89 3666.90 242.63 o 1 8 0 358.56 318.72 38.68 o 2 8 0 0.12 9.78 28.42 o 3 8 0 866.55 944.52 73.71 o 4 8 0 12.64 39.29 45.05 o 5 8 0 3.46 -5.72 33.24 o 6 8 0 9.61 -18.70 35.70 o 7 8 0 31.78 17.89 36.07 o 8 8 0 3.29 -30.76 38.53 o 9 8 0 15.95 21.00 43.64 o 10 8 0 72.79 79.48 44.92 o 1 9 0 35.33 190.66 63.41 o 2 9 0 0.07 -13.82 47.91 o 3 9 0 211.29 265.50 47.44 o 4 9 0 150.99 173.38 49.74 o 5 9 0 56.31 99.51 49.97 o 6 9 0 326.43 376.63 56.46 o 7 9 0 225.66 217.08 55.73 o -19 0 1 63.02 130.48 93.17 o -17 0 1 295.84 232.16 49.19 o -15 0 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0 1 1 517.79 323.36 12.17 o 1 1 1 94.67 120.81 5.75 o 2 1 1 676.91 687.68 23.45 o 3 1 1 22615.40 23987.63 925.94 o 4 1 1 21311.93 20652.37 882.50 o 5 1 1 2219.51 2131.96 99.77 o 6 1 1 9.55 43.21 7.05 o 7 1 1 1690.69 1936.01 87.06 o 8 1 1 9.53 10.54 8.23 o 9 1 1 319.09 407.90 23.34 o 10 1 1 74.52 68.43 16.36 o 11 1 1 41.42 46.16 15.58 o 12 1 1 157.90 172.44 20.33 o 13 1 1 84.11 77.77 20.11 o 14 1 1 156.91 142.90 25.54 o 15 1 1 11.27 -5.38 38.23 o 16 1 1 6.97 4.26 46.69 o 17 1 1 0.00 5.95 32.04 o 18 1 1 82.66 72.21 61.55 o -18 2 1 11.59 -38.31 38.31 o -17 2 1 175.38 112.20 45.51 o -16 2 1 112.33 99.02 27.16 o -15 2 1 174.95 151.12 29.58 o -14 2 1 9.89 8.61 29.98 o -13 2 1 285.31 267.85 28.36 o -12 2 1 19.53 30.77 20.45 o -11 2 1 3.57 5.18 14.11 o -10 2 1 538.47 549.41 36.66 o -9 2 1 11.64 37.48 12.74 o -8 2 1 5.81 6.33 11.35 o -7 2 1 9491.77 9498.48 525.40 o -6 2 1 63.21 47.43 11.23 o -5 2 1 2225.41 2155.02 122.53 o -4 2 1 3175.05 2980.96 124.83 o -3 2 1 73.71 109.91 9.71 o -2 2 1 5544.90 4685.22 202.22 o -1 2 1 8481.94 7608.31 349.99 o 0 2 1 7.92 -1.15 4.11 o 1 2 1 15884.22 14863.16 608.12 o 2 2 1 6634.24 5720.81 221.60 o 3 2 1 1261.29 1332.26 58.13 o 4 2 1 4796.77 4763.34 205.18 o 5 2 1 4563.14 4301.76 241.55 o 6 2 1 455.56 455.14 29.90 o 7 2 1 3547.26 3669.17 206.02 o 8 2 1 470.85 500.28 33.19 o 9 2 1 989.86 1006.66 49.82 o 10 2 1 73.81 79.68 12.54 o 11 2 1 37.98 50.14 18.35 o 12 2 1 36.33 18.06 19.33 o 13 2 1 52.39 59.83 22.60 o 14 2 1 15.07 -9.71 22.88 o 15 2 1 1119.42 981.64 73.45 o 16 2 1 298.51 338.80 47.58 o 17 2 1 25.53 47.60 37.79 o 18 2 1 84.71 -2.34 74.82 o -18 3 1 18.96 33.40 41.56 o -17 3 1 72.90 78.89 33.82 o -16 3 1 135.63 128.23 38.31 o -15 3 1 24.10 37.40 29.80 o -14 3 1 110.68 90.77 27.60 o -13 3 1 22.34 -27.05 44.22 o -12 3 1 37.19 7.82 23.16 o -11 3 1 110.44 124.74 20.77 o -10 3 1 792.52 721.24 62.49 o -9 3 1 0.03 6.64 14.39 o -8 3 1 242.96 226.70 26.11 o -7 3 1 221.58 227.16 21.81 o -6 3 1 163.85 300.46 40.69 o -5 3 1 2715.77 2690.69 115.17 o -4 3 1 103.36 106.80 10.44 o -3 3 1 2986.28 2784.16 129.45 o -2 3 1 101.04 129.00 11.51 o -1 3 1 4564.56 4035.15 216.35 o 0 3 1 583.16 652.39 34.07 o 1 3 1 309.80 382.41 23.73 o 2 3 1 4152.52 3656.99 167.98 o 3 3 1 42.12 84.63 9.69 o 4 3 1 3801.01 3393.13 147.24 o 5 3 1 10.18 4.09 9.29 o 6 3 1 43.80 17.10 11.02 o 7 3 1 1180.19 1235.32 72.67 o 8 3 1 1683.41 1913.63 106.90 o 9 3 1 914.87 983.65 69.81 o 10 3 1 105.00 124.86 21.49 o 11 3 1 29.38 18.46 20.71 o 12 3 1 88.47 103.65 22.67 o 13 3 1 711.70 693.63 51.44 o 14 3 1 390.31 346.65 45.75 o 15 3 1 0.15 -2.31 35.81 o 16 3 1 0.26 28.56 33.17 o 17 3 1 32.29 47.52 66.85 o -17 4 1 227.55 275.25 45.56 o -16 4 1 6.71 -11.82 32.29 o -15 4 1 39.72 21.51 28.57 o -14 4 1 12.26 -23.98 40.12 o -13 4 1 0.02 -39.40 40.14 o -12 4 1 5.32 -26.75 26.75 o -11 4 1 34.69 71.30 24.05 o -10 4 1 125.55 94.84 18.73 o -9 4 1 353.12 267.86 24.87 o -8 4 1 816.22 738.67 70.87 o -7 4 1 213.04 227.63 22.24 o -6 4 1 150.46 188.69 15.62 o -5 4 1 4.98 3.85 9.08 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655.78 675.53 40.30 o 2 6 1 324.39 293.76 24.47 o 3 6 1 2.53 -4.41 17.45 o 4 6 1 643.97 610.60 37.14 o 5 6 1 93.06 105.09 19.99 o 6 6 1 3.13 -2.25 20.59 o 7 6 1 489.22 496.41 40.66 o 8 6 1 24.78 37.45 30.22 o 9 6 1 467.01 485.60 42.19 o 10 6 1 17.30 26.66 29.05 o 11 6 1 39.03 44.74 29.53 o 12 6 1 13.89 39.56 30.67 o 13 6 1 220.38 219.18 45.10 o 14 6 1 2.70 36.46 42.46 o -13 7 1 37.44 46.19 45.53 o -12 7 1 3.16 -18.27 39.06 o -11 7 1 0.41 -27.27 37.30 o -10 7 1 122.60 151.45 37.11 o -9 7 1 87.26 92.54 45.15 o -8 7 1 227.43 218.55 42.08 o -7 7 1 0.40 -7.38 39.34 o -6 7 1 534.91 632.32 55.01 o -5 7 1 137.16 85.27 31.84 o -4 7 1 15.90 16.57 25.79 o -3 7 1 19.77 61.57 25.03 o -2 7 1 194.07 234.19 28.09 o -1 7 1 82.87 79.97 20.86 o 0 7 1 218.10 194.22 27.56 o 1 7 1 116.30 120.90 21.30 o 2 7 1 12.91 38.91 20.00 o 3 7 1 55.89 47.51 20.98 o 4 7 1 2879.69 2874.53 148.77 o 5 7 1 536.13 551.71 53.58 o 6 7 1 425.03 355.94 37.09 o 7 7 1 250.69 318.50 36.18 o 8 7 1 10.11 60.79 28.09 o 9 7 1 0.42 6.62 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1 94.16 30.28 60.89 o 5 9 1 106.68 92.76 64.53 o 6 9 1 322.92 290.36 71.46 o -18 0 2 208.10 118.05 70.18 o -16 0 2 48.56 2.48 33.62 o -14 0 2 0.47 20.62 27.75 o -12 0 2 569.81 676.57 106.10 o -10 0 2 33.87 0.09 17.95 o -8 0 2 64.62 66.73 15.20 o -6 0 2 732.62 698.38 40.57 o -4 0 2 5835.46 4807.49 235.49 o -2 0 2 125.12 61.33 9.82 o 0 0 2 1287.42 1626.57 81.70 o 2 0 2 4037.33 3993.72 201.16 o 4 0 2 6699.19 6456.51 393.57 o 6 0 2 684.56 795.42 60.64 o 8 0 2 842.17 927.25 71.62 o 10 0 2 640.73 754.42 88.10 o 12 0 2 625.69 599.82 71.95 o 14 0 2 423.64 409.62 68.73 o 16 0 2 134.03 55.58 48.65 o 18 0 2 168.82 117.63 53.87 o -19 1 2 0.54 36.37 33.12 o -18 1 2 28.38 28.57 29.20 o -17 1 2 61.49 58.05 32.63 o -16 1 2 12.30 -1.73 25.80 o -15 1 2 3.05 -4.42 21.94 o -14 1 2 138.34 159.55 27.39 o -13 1 2 888.37 808.86 53.78 o -12 1 2 86.25 55.30 19.42 o -11 1 2 43.05 26.85 17.08 o -10 1 2 715.52 663.17 33.00 o -9 1 2 537.04 649.29 29.58 o -8 1 2 526.04 541.07 25.02 o -7 1 2 546.44 501.05 23.36 o -6 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