#------------------------------------------------------------------------------ #$Date: 2018-01-26 10:37:16 +0200 (Fri, 26 Jan 2018) $ #$Revision: 205720 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/23/2242339.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_2242339 _cell_angle_alpha 90.000 _cell_angle_beta 96.446 _cell_angle_gamma 90.000 _cell_length_a 15.3529 _cell_length_b 6.3143 _cell_length_c 26.9413 _exptl_crystal_F_000 1104.00 _reflns_d_resolution_high 0.8001 _cod_data_source_file su5413Isup2.hkl _cod_data_source_block I _shelx_title ' AFA in P2(1)/c Z=8 C17H13NO2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 305.02 _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 3512.87 3416.76 39.18 o 3 0 0 6.48 2.10 15.13 o 4 0 0 93034.34 90051.89 783.51 o 5 0 0 7838.00 7200.18 84.69 o 6 0 0 2816.07 2747.52 58.71 o 7 0 0 567.19 529.68 35.64 o 8 0 0 4124.81 3878.34 101.56 o 9 0 0 2493.69 2474.39 85.15 o 10 0 0 190.77 198.42 27.60 o 11 0 0 1713.86 1720.81 60.81 o 12 0 0 2.42 38.70 18.09 o 13 0 0 370.74 421.08 40.36 o 14 0 0 19.03 21.87 14.60 o 15 0 0 67.03 83.31 38.27 o 16 0 0 32.40 11.98 63.25 o 17 0 0 1234.44 1101.45 140.30 o 18 0 0 22.09 -33.31 67.34 o 1 1 0 2059.08 1892.95 26.66 o 2 1 0 2394.87 2433.16 34.82 o 3 1 0 12569.12 12382.30 78.19 o 4 1 0 45558.39 45054.47 297.08 o 5 1 0 16213.49 15866.67 92.44 o 6 1 0 232.40 331.68 28.52 o 7 1 0 3169.40 3098.54 46.13 o 8 1 0 834.19 945.37 32.55 o 9 1 0 750.85 780.12 31.11 o 10 1 0 777.34 821.10 33.04 o 11 1 0 2.03 13.57 10.36 o 12 1 0 24.07 39.90 17.65 o 13 1 0 853.77 919.19 43.06 o 14 1 0 122.20 163.22 36.89 o 15 1 0 99.18 123.97 28.19 o 16 1 0 44.08 43.47 40.24 o 17 1 0 67.69 120.41 48.60 o 18 1 0 45.05 93.60 38.64 o 0 2 0 1444.26 1330.48 40.49 o 1 2 0 73.26 70.12 13.91 o 2 2 0 2708.65 2673.11 35.42 o 3 2 0 125.25 136.52 18.05 o 4 2 0 9.50 41.06 15.79 o 5 2 0 241.51 303.59 23.06 o 6 2 0 369.96 423.19 26.33 o 7 2 0 941.19 920.99 35.22 o 8 2 0 3370.42 3366.73 60.90 o 9 2 0 1878.36 1900.78 39.58 o 10 2 0 472.33 410.71 28.69 o 11 2 0 758.18 790.15 41.53 o 12 2 0 2540.37 2454.02 64.07 o 13 2 0 386.81 371.75 40.66 o 14 2 0 54.10 63.55 27.77 o 15 2 0 320.70 295.39 40.93 o 16 2 0 247.96 198.90 36.13 o 17 2 0 55.98 47.00 21.57 o 18 2 0 96.44 53.96 23.99 o 1 3 0 0.59 16.48 12.14 o 2 3 0 141.14 153.46 21.01 o 3 3 0 2002.51 2045.42 35.52 o 4 3 0 234.18 223.06 23.68 o 5 3 0 149.59 176.33 22.61 o 6 3 0 19.45 17.92 17.86 o 7 3 0 629.98 667.53 35.07 o 8 3 0 360.38 386.13 31.09 o 9 3 0 351.96 351.51 31.21 o 10 3 0 0.00 -16.38 19.46 o 11 3 0 214.92 295.77 38.24 o 12 3 0 1.44 69.71 27.46 o 13 3 0 23.66 26.03 26.87 o 14 3 0 188.50 136.58 34.03 o 15 3 0 163.71 165.01 32.67 o 16 3 0 136.16 112.62 24.17 o 17 3 0 70.92 57.95 27.57 o 0 4 0 829.31 865.00 42.94 o 1 4 0 133.58 225.39 26.85 o 2 4 0 394.78 446.13 28.70 o 3 4 0 38.44 51.39 20.06 o 4 4 0 122.63 120.21 23.42 o 5 4 0 1.67 -4.00 19.67 o 6 4 0 428.09 426.12 33.80 o 7 4 0 29.20 66.03 24.50 o 8 4 0 1478.00 1356.68 50.43 o 9 4 0 61.76 91.02 26.30 o 10 4 0 51.42 29.32 26.97 o 11 4 0 202.79 235.00 77.12 o 12 4 0 288.06 264.38 40.27 o 13 4 0 0.10 9.74 28.75 o 14 4 0 333.39 282.29 43.29 o 15 4 0 318.07 256.03 38.56 o 16 4 0 26.24 44.06 29.97 o 1 5 0 7.56 2.58 13.18 o 2 5 0 283.75 335.08 21.86 o 3 5 0 26.48 40.54 18.31 o 4 5 0 2719.55 2689.24 65.28 o 5 5 0 91.56 128.47 26.48 o 6 5 0 0.02 31.56 21.81 o 7 5 0 2.04 -3.97 23.29 o 8 5 0 856.80 840.82 62.30 o 9 5 0 2.19 9.05 26.76 o 10 5 0 3.04 -8.32 41.69 o 11 5 0 110.44 113.89 33.85 o 12 5 0 10.02 20.48 24.70 o 13 5 0 272.21 338.34 63.68 o 14 5 0 18.85 76.13 32.64 o 0 6 0 5894.91 6002.65 238.59 o 1 6 0 2.41 17.22 18.12 o 2 6 0 358.97 386.03 30.07 o 3 6 0 192.30 233.92 27.76 o 4 6 0 427.71 460.38 40.87 o 5 6 0 28.00 32.40 22.16 o 6 6 0 778.42 662.86 46.97 o 7 6 0 121.03 132.37 31.88 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14710.83 14090.61 85.56 o 4 1 1 34401.48 33164.61 223.35 o 5 1 1 2023.37 1999.12 33.49 o 6 1 1 0.00 15.67 10.47 o 7 1 1 56.89 43.90 16.68 o 8 1 1 1910.11 2031.68 40.63 o 9 1 1 505.55 571.33 27.72 o 10 1 1 580.07 627.58 30.63 o 11 1 1 656.28 692.06 31.36 o 12 1 1 253.59 282.16 27.63 o 13 1 1 763.05 890.37 34.88 o 14 1 1 875.56 874.23 48.63 o 15 1 1 6.70 51.54 22.88 o 16 1 1 253.27 330.94 53.80 o 17 1 1 55.33 33.09 20.42 o 18 1 1 1.20 47.60 22.50 o -18 2 1 1.63 -1.04 22.47 o -17 2 1 161.30 152.11 26.55 o -16 2 1 17.58 32.91 23.61 o -15 2 1 4.50 -14.16 21.02 o -14 2 1 56.93 35.12 25.56 o -13 2 1 169.43 190.55 29.23 o -12 2 1 2784.08 2664.85 65.96 o -11 2 1 574.07 603.82 53.99 o -10 2 1 110.96 121.87 24.04 o -9 2 1 114.42 120.12 10.94 o -8 2 1 1775.57 1845.85 47.33 o -7 2 1 184.07 219.46 23.32 o -6 2 1 51.23 91.56 18.90 o -5 2 1 8974.93 8721.70 82.06 o -4 2 1 90.18 73.42 16.66 o -3 2 1 3876.87 3761.50 50.61 o -2 2 1 71.75 82.94 13.17 o -1 2 1 734.47 691.62 23.72 o 0 2 1 0.26 -0.98 12.57 o 1 2 1 916.29 848.97 35.34 o 2 2 1 218.67 206.22 15.13 o 3 2 1 744.28 740.17 27.96 o 4 2 1 1847.66 1754.04 38.27 o 5 2 1 551.57 627.00 29.13 o 6 2 1 797.52 747.24 32.54 o 7 2 1 13317.30 13201.48 104.22 o 8 2 1 4520.18 4541.96 57.21 o 9 2 1 3886.00 3950.70 56.49 o 10 2 1 119.30 107.95 10.40 o 11 2 1 615.48 709.14 40.01 o 12 2 1 282.75 360.95 44.29 o 13 2 1 57.74 39.59 29.34 o 14 2 1 21.95 31.81 22.36 o 15 2 1 481.16 556.53 51.70 o 16 2 1 981.11 939.62 61.92 o 17 2 1 0.39 -0.85 21.70 o 18 2 1 20.33 65.00 22.90 o -17 3 1 197.60 140.25 50.56 o -16 3 1 1446.80 1277.24 68.35 o -15 3 1 512.88 462.36 50.55 o -14 3 1 182.54 158.47 32.95 o -13 3 1 329.39 376.45 44.53 o -12 3 1 175.52 227.30 36.66 o -11 3 1 1302.80 1229.92 49.53 o -10 3 1 187.12 231.61 29.98 o -9 3 1 33.47 23.91 21.93 o -8 3 1 106.32 84.15 22.33 o -7 3 1 217.60 272.59 27.82 o -6 3 1 275.01 323.04 27.37 o -5 3 1 733.12 741.46 34.58 o -4 3 1 286.78 316.59 25.28 o -3 3 1 2232.29 2286.71 37.24 o -2 3 1 495.66 521.16 21.65 o -1 3 1 2648.91 2832.06 44.14 o 0 3 1 358.73 438.26 27.67 o 1 3 1 408.57 489.10 22.16 o 2 3 1 2241.22 2210.23 38.80 o 3 3 1 461.11 484.46 30.11 o 4 3 1 3.89 9.64 16.95 o 5 3 1 5.46 -2.57 17.05 o 6 3 1 164.46 187.90 24.02 o 7 3 1 769.05 846.46 38.58 o 8 3 1 119.68 128.03 24.07 o 9 3 1 38.85 72.15 23.51 o 10 3 1 800.06 771.87 41.46 o 11 3 1 3862.26 3530.07 90.15 o 12 3 1 3365.42 3058.86 87.81 o 13 3 1 650.74 648.53 57.95 o 14 3 1 77.01 85.03 31.61 o 15 3 1 604.17 650.30 55.81 o 16 3 1 1558.90 1258.75 67.93 o 17 3 1 69.35 65.43 29.34 o -16 4 1 80.64 38.86 34.71 o -15 4 1 1.79 72.07 46.25 o -14 4 1 17.61 26.14 25.14 o -13 4 1 592.70 593.02 54.11 o -12 4 1 19.15 13.72 21.42 o -11 4 1 646.03 714.54 54.76 o -10 4 1 412.66 348.63 41.68 o -9 4 1 1400.44 1258.06 51.09 o -8 4 1 32.29 22.62 22.78 o -7 4 1 2734.67 2561.58 62.56 o -6 4 1 98.38 106.22 23.98 o -5 4 1 655.61 709.22 38.12 o -4 4 1 43.44 63.17 20.23 o -3 4 1 490.25 542.75 20.63 o -2 4 1 148.40 204.05 15.32 o -1 4 1 1214.45 1254.27 35.20 o 0 4 1 43.30 39.27 11.52 o 1 4 1 2358.95 2441.61 55.18 o 2 4 1 1.61 5.12 7.88 o 3 4 1 25.56 10.23 11.57 o 4 4 1 245.38 304.59 27.73 o 5 4 1 5.97 -10.73 19.34 o 6 4 1 201.71 235.82 28.82 o 7 4 1 1761.99 1748.21 54.32 o 8 4 1 6.94 22.97 22.92 o 9 4 1 57.69 44.83 29.85 o 10 4 1 93.83 93.21 30.59 o 11 4 1 6.02 15.31 29.60 o 12 4 1 32.13 60.68 27.29 o 13 4 1 20.24 46.83 30.83 o 14 4 1 829.68 677.42 65.34 o 15 4 1 554.74 500.01 55.08 o 16 4 1 1138.46 886.39 72.48 o -14 5 1 10.29 -21.85 30.26 o -13 5 1 131.73 165.87 37.18 o -12 5 1 0.14 12.45 41.20 o -11 5 1 164.78 126.33 34.54 o -10 5 1 223.66 198.97 38.21 o -9 5 1 76.50 124.65 31.21 o -8 5 1 155.11 176.92 30.73 o -7 5 1 231.94 250.01 33.00 o -6 5 1 46.02 98.21 29.95 o -5 5 1 199.82 197.01 29.18 o -4 5 1 64.77 99.68 24.82 o -3 5 1 1532.74 1600.97 51.60 o -2 5 1 56.15 32.27 16.76 o -1 5 1 71.19 70.58 16.99 o 0 5 1 5.52 18.58 13.68 o 1 5 1 304.48 365.73 23.01 o 2 5 1 287.02 257.33 15.72 o 3 5 1 1260.65 1291.79 47.95 o 4 5 1 210.48 213.93 28.44 o 5 5 1 341.94 365.15 35.56 o 6 5 1 1321.95 1242.08 50.91 o 7 5 1 92.26 90.23 30.58 o 8 5 1 13.53 43.14 27.60 o 9 5 1 74.78 61.75 44.59 o 10 5 1 1.70 21.39 27.43 o 11 5 1 178.27 159.13 37.81 o 12 5 1 64.83 60.28 30.83 o 13 5 1 69.20 43.82 24.83 o 14 5 1 56.13 110.77 35.74 o -12 6 1 28.54 20.30 32.39 o -11 6 1 32.64 30.36 29.17 o -10 6 1 7.56 -14.18 31.73 o -9 6 1 219.10 242.17 41.71 o -8 6 1 1.42 2.61 25.23 o -7 6 1 0.01 47.18 25.75 o -6 6 1 0.24 0.25 23.71 o -5 6 1 13.85 51.06 24.15 o -4 6 1 30.64 55.38 23.61 o -3 6 1 646.08 592.85 45.20 o -2 6 1 0.43 -1.80 21.47 o -1 6 1 29.61 -15.68 30.43 o 0 6 1 33.96 34.48 37.59 o 1 6 1 420.90 432.02 26.49 o 2 6 1 1.97 16.45 19.77 o 3 6 1 23.70 16.63 17.53 o 4 6 1 117.06 121.71 26.43 o 5 6 1 38.05 47.36 28.31 o 6 6 1 14.99 59.79 25.15 o 7 6 1 44.63 40.49 26.09 o 8 6 1 190.94 176.75 34.42 o 9 6 1 7.34 49.51 24.26 o 10 6 1 46.65 23.96 33.15 o 11 6 1 32.20 57.32 34.25 o 12 6 1 91.59 114.21 38.80 o -8 7 1 7.71 30.79 26.39 o -7 7 1 90.68 -21.40 51.21 o -6 7 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4534.86 84.11 o 3 0 2 397.43 398.63 24.30 o 4 0 2 32388.91 31288.57 596.06 o 5 0 2 1324.17 1331.78 60.54 o 6 0 2 839.78 860.47 37.21 o 7 0 2 221.77 265.40 26.35 o 8 0 2 486.28 562.61 36.48 o 9 0 2 139.63 156.79 25.43 o 10 0 2 6.31 14.29 19.88 o 11 0 2 0.19 25.80 15.02 o 12 0 2 389.92 424.60 36.46 o 13 0 2 9.24 59.54 22.99 o 14 0 2 0.17 -26.21 26.21 o 15 0 2 59.06 72.07 19.12 o 16 0 2 931.84 779.63 87.76 o 17 0 2 12.24 19.24 55.99 o -19 1 2 0.54 -9.93 41.81 o -18 1 2 30.38 48.24 25.16 o -17 1 2 98.93 113.08 21.56 o -16 1 2 165.90 172.22 37.38 o -15 1 2 136.77 119.08 27.37 o -14 1 2 6.93 10.12 19.78 o -13 1 2 273.08 324.06 23.03 o -12 1 2 100.70 119.27 21.95 o -11 1 2 137.25 133.10 22.20 o -10 1 2 2200.92 2133.47 46.34 o -9 1 2 0.29 14.83 8.83 o -8 1 2 4927.19 5024.67 94.58 o -7 1 2 858.26 830.16 29.91 o -6 1 2 6868.88 6778.51 115.95 o -5 1 2 9979.57 9904.68 78.46 o -4 1 2 44542.21 43951.29 366.70 o -3 1 2 30542.10 29711.49 196.55 o -2 1 2 2551.92 2547.11 34.13 o -1 1 2 32967.04 30664.23 296.22 o 0 1 2 58.34 38.39 10.30 o 1 1 2 26390.75 24817.47 127.92 o 2 1 2 2672.16 2447.63 31.09 o 3 1 2 1964.36 2025.60 28.66 o 4 1 2 8793.99 8336.40 76.77 o 5 1 2 1558.85 1642.05 30.83 o 6 1 2 18.56 52.95 12.97 o 7 1 2 1288.28 1220.16 31.47 o 8 1 2 121.53 185.47 19.49 o 9 1 2 0.57 1.28 9.35 o 10 1 2 64.00 80.93 15.06 o 11 1 2 142.69 219.45 24.39 o 12 1 2 202.12 277.99 23.20 o 13 1 2 158.00 220.26 26.15 o 14 1 2 324.20 417.16 57.31 o 15 1 2 0.14 76.43 35.28 o 16 1 2 0.02 33.89 18.61 o 17 1 2 0.00 8.59 20.82 o 18 1 2 6.73 -3.57 22.65 o -18 2 2 64.32 -3.61 34.67 o -17 2 2 349.29 332.38 40.83 o -16 2 2 692.05 620.73 54.04 o -15 2 2 52.81 92.84 40.87 o -14 2 2 20.69 -5.23 18.58 o -13 2 2 1335.92 1220.51 50.69 o -12 2 2 111.78 130.68 27.12 o -11 2 2 57.05 100.68 23.99 o -10 2 2 25.26 25.36 19.42 o -9 2 2 254.15 267.83 26.86 o -8 2 2 1151.82 1276.35 41.62 o -7 2 2 800.66 807.53 34.11 o -6 2 2 3157.24 3095.95 53.52 o -5 2 2 57.60 63.90 17.04 o -4 2 2 2916.03 3158.28 48.88 o -3 2 2 52.44 69.45 16.32 o -2 2 2 1161.81 1200.99 26.50 o -1 2 2 42.19 25.22 12.53 o 0 2 2 3639.94 3407.11 51.07 o 1 2 2 26.67 47.60 13.27 o 2 2 2 2.47 -0.10 10.41 o 3 2 2 1571.97 1630.73 31.55 o 4 2 2 0.12 21.36 6.80 o 5 2 2 1.83 -6.94 14.82 o 6 2 2 777.09 818.03 23.80 o 7 2 2 3413.25 3437.07 48.39 o 8 2 2 1090.71 983.28 29.08 o 9 2 2 1654.66 1619.44 37.98 o 10 2 2 0.02 17.27 8.28 o 11 2 2 76.78 98.89 24.18 o 12 2 2 143.35 146.15 31.47 o 13 2 2 252.80 231.17 37.91 o 14 2 2 40.48 42.12 25.01 o 15 2 2 212.12 226.75 37.03 o 16 2 2 264.74 258.01 37.45 o 17 2 2 7.24 17.29 35.63 o 18 2 2 141.65 158.43 30.11 o -17 3 2 28.17 70.93 30.15 o -16 3 2 50.49 53.39 26.58 o -15 3 2 6.50 -22.02 33.26 o -14 3 2 78.47 99.83 30.09 o -13 3 2 40.60 93.59 29.75 o -12 3 2 1304.52 1223.77 51.38 o -11 3 2 48.07 72.85 23.03 o -10 3 2 3.56 -8.78 18.17 o -9 3 2 28.00 23.82 21.29 o -8 3 2 558.25 542.58 34.12 o -7 3 2 18.75 8.54 17.81 o -6 3 2 449.52 546.16 31.38 o -5 3 2 81.66 87.40 20.43 o -4 3 2 644.72 679.97 32.07 o -3 3 2 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