#------------------------------------------------------------------------------ #$Date: 2017-03-02 07:40:14 +0200 (Thu, 02 Mar 2017) $ #$Revision: 192760 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/20/2242049.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_2242049 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 26.2427 _cell_length_b 26.2427 _cell_length_c 15.1639 _exptl_crystal_F_000 4472.00 _reflns_d_resolution_high 0.8103 _cod_data_source_file su5351Isup2.hkl _cod_data_source_block I _shelx_title ' afatinibc_2 in P42(1)2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 491.17 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' '-y+1/2, x+1/2, z' 'y+1/2, -x+1/2, z' '-x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, -z' 'y, x, -z' '-y, -x, -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 2 0 22.57 15.74 6.45 o 2 2 0 612.88 755.53 28.28 o 1 3 0 4132.23 5288.99 126.92 o 2 3 0 190.19 52.13 30.02 o 3 3 0 55181.95 50949.64 1271.08 o 0 4 0 14116.72 12608.55 401.18 o 1 4 0 2.82 6.75 4.03 o 2 4 0 74491.41 78737.45 1435.58 o 3 4 0 151.91 179.15 6.32 o 4 4 0 107777.90 119364.34 2976.21 o 1 5 0 4623.78 3311.81 62.70 o 2 5 0 16.23 23.55 5.95 o 3 5 0 19.84 126.77 8.97 o 4 5 0 71.64 85.76 6.59 o 5 5 0 32935.76 30241.46 757.47 o 0 6 0 122.80 251.82 14.59 o 1 6 0 23.97 31.65 6.87 o 2 6 0 59371.59 56276.05 1025.57 o 3 6 0 6.76 23.46 10.36 o 4 6 0 89.16 100.57 7.85 o 5 6 0 60.33 57.13 7.70 o 6 6 0 19041.99 17450.28 440.65 o 1 7 0 18334.81 16194.91 298.57 o 2 7 0 29.35 34.15 6.68 o 3 7 0 2675.68 2871.46 55.99 o 4 7 0 248.83 254.74 10.78 o 5 7 0 5210.04 5569.76 102.29 o 6 7 0 30.60 49.37 9.61 o 7 7 0 330.26 314.83 31.44 o 0 8 0 8153.17 7820.36 213.34 o 1 8 0 607.85 606.99 16.86 o 2 8 0 85114.62 81479.84 1485.19 o 3 8 0 35.83 32.72 8.82 o 4 8 0 4094.36 3775.97 68.54 o 5 8 0 166.93 195.59 9.77 o 6 8 0 8830.48 8342.63 157.08 o 7 8 0 16.23 11.22 12.98 o 8 8 0 6232.38 6773.66 189.45 o 1 9 0 19135.89 18220.64 335.66 o 2 9 0 0.88 1.85 7.56 o 3 9 0 66278.92 66912.43 1264.03 o 4 9 0 10.54 22.18 8.82 o 5 9 0 1148.60 1049.68 23.16 o 6 9 0 145.77 156.42 9.73 o 7 9 0 2095.22 1682.33 39.41 o 8 9 0 320.85 371.77 19.67 o 9 9 0 3200.68 3885.63 124.76 o 0 10 0 70537.76 70019.51 1751.54 o 1 10 0 63.57 76.70 10.67 o 2 10 0 2540.01 2506.06 51.14 o 3 10 0 193.89 201.77 11.83 o 4 10 0 1762.94 1906.93 39.34 o 5 10 0 425.33 458.25 14.90 o 6 10 0 489.18 495.96 19.00 o 7 10 0 6.40 42.70 13.81 o 8 10 0 18057.72 19513.51 373.90 o 9 10 0 540.61 586.16 28.20 o 10 10 0 95340.15 102998.02 3255.16 o 1 11 0 13857.36 12699.38 235.42 o 2 11 0 31.78 37.83 9.41 o 3 11 0 749.36 672.67 20.19 o 4 11 0 1013.35 1103.20 26.16 o 5 11 0 12639.25 12711.16 222.63 o 6 11 0 22.14 20.32 9.87 o 7 11 0 71603.56 73137.27 1493.75 o 8 11 0 601.56 635.79 25.49 o 9 11 0 21687.89 23966.31 542.04 o 10 11 0 0.41 -16.81 16.81 o 11 11 0 24213.18 25186.44 809.56 o 0 12 0 3288.96 3886.00 143.55 o 1 12 0 17.91 32.40 12.01 o 2 12 0 691.58 955.93 26.07 o 3 12 0 314.15 348.89 16.11 o 4 12 0 4670.47 4556.28 86.28 o 5 12 0 63.51 81.01 9.54 o 6 12 0 36954.15 38677.73 763.91 o 7 12 0 26.98 27.06 15.34 o 8 12 0 5006.21 5067.27 114.69 o 9 12 0 470.26 579.51 32.76 o 10 12 0 6811.54 6311.46 153.17 o 11 12 0 51.52 26.60 22.60 o 12 12 0 25721.21 26154.47 1341.37 o 1 13 0 57.64 42.93 10.50 o 2 13 0 19.21 51.95 13.92 o 3 13 0 8921.35 8396.02 164.47 o 4 13 0 773.87 825.55 25.86 o 5 13 0 22.67 34.28 13.98 o 6 13 0 16.75 48.81 22.07 o 7 13 0 3778.70 3609.07 89.79 o 8 13 0 740.86 756.41 40.78 o 9 13 0 506.69 482.62 27.91 o 10 13 0 97.05 153.73 21.74 o 11 13 0 1157.88 961.40 63.07 o 12 13 0 0.15 -55.20 80.77 o 13 13 0 4441.57 3720.64 566.61 o 0 14 0 614.87 608.94 50.48 o 1 14 0 233.49 257.78 15.44 o 2 14 0 11.62 25.51 10.32 o 3 14 0 57.50 55.23 14.49 o 4 14 0 216.27 124.19 17.14 o 5 14 0 12.59 2.41 14.25 o 6 14 0 4.33 89.39 28.95 o 7 14 0 814.08 792.63 33.66 o 8 14 0 31381.44 31762.19 722.41 o 9 14 0 248.04 220.24 23.11 o 10 14 0 4868.08 4967.17 155.80 o 11 14 0 651.81 787.94 298.62 o 12 14 0 1.80 105.24 76.73 o 13 14 0 117.52 119.05 94.68 o 14 14 0 3931.37 4330.25 494.37 o 1 15 0 18.52 17.39 17.80 o 2 15 0 63.12 110.31 31.25 o 3 15 0 363.79 547.06 25.33 o 4 15 0 824.19 843.37 27.83 o 5 15 0 303.56 287.84 26.36 o 6 15 0 0.72 0.61 20.61 o 7 15 0 7.70 8.01 19.88 o 8 15 0 614.09 605.89 31.30 o 9 15 0 4215.96 4541.53 156.21 o 10 15 0 8.36 91.28 51.87 o 11 15 0 11173.86 11434.16 442.34 o 12 15 0 71.98 -18.33 74.02 o 13 15 0 5994.53 6058.75 304.89 o 14 15 0 50.43 -11.91 203.49 o 15 15 0 9455.42 10618.49 874.52 o 0 16 0 4400.77 4526.98 214.57 o 1 16 0 25.95 11.41 23.14 o 2 16 0 440.28 366.45 27.40 o 3 16 0 640.86 601.14 32.86 o 4 16 0 8604.43 8285.45 180.75 o 5 16 0 89.49 76.16 18.44 o 6 16 0 903.28 699.21 34.23 o 7 16 0 32.99 -28.45 45.65 o 8 16 0 1055.09 918.85 58.61 o 9 16 0 249.90 164.03 62.51 o 10 16 0 317.54 418.06 81.74 o 11 16 0 146.97 155.67 84.21 o 12 16 0 2805.60 3165.25 215.99 o 13 16 0 847.54 811.80 143.81 o 14 16 0 283.51 354.23 242.92 o 15 16 0 26.01 70.35 125.93 o 16 16 0 10344.88 9572.83 1163.96 o 1 17 0 12130.96 11313.81 295.36 o 2 17 0 39.70 69.40 24.46 o 3 17 0 616.69 588.81 34.02 o 4 17 0 24.21 57.56 27.84 o 5 17 0 48.92 -24.50 25.55 o 6 17 0 61.31 41.28 64.31 o 7 17 0 149.32 91.87 42.49 o 8 17 0 0.59 -24.44 55.72 o 9 17 0 1636.33 1623.39 97.94 o 10 17 0 1000.73 978.60 136.21 o 11 17 0 12.24 -19.63 82.42 o 12 17 0 736.80 807.89 83.76 o 13 17 0 898.72 832.20 131.92 o 14 17 0 18.81 -120.73 120.73 o 15 17 0 32198.17 33695.93 1433.75 o 16 17 0 35.48 290.01 129.36 o 17 17 0 3726.30 3206.31 540.30 o 0 18 0 5187.50 5666.29 315.49 o 1 18 0 83.32 99.79 44.99 o 2 18 0 2431.22 2858.38 258.04 o 3 18 0 104.03 108.72 50.46 o 4 18 0 2271.17 2324.10 105.61 o 5 18 0 49.64 144.63 63.16 o 6 18 0 1015.03 1194.20 75.94 o 7 18 0 309.86 230.03 79.60 o 8 18 0 320.74 346.58 77.34 o 9 18 0 79.48 76.43 69.84 o 10 18 0 389.58 539.03 87.27 o 11 18 0 364.50 422.59 89.36 o 12 18 0 25.36 54.20 70.13 o 13 18 0 0.92 22.40 103.73 o 14 18 0 16874.34 16377.84 728.71 o 15 18 0 495.73 654.46 147.24 o 16 18 0 28883.80 30308.50 1611.93 o 17 18 0 229.30 -121.46 240.20 o 18 18 0 68.62 275.78 298.76 o 1 19 0 1130.58 1314.87 162.43 o 2 19 0 0.55 -41.45 126.26 o 3 19 0 1812.90 1956.92 199.33 o 4 19 0 97.55 76.88 73.87 o 5 19 0 81.37 10.64 90.26 o 6 19 0 357.39 355.39 65.79 o 7 19 0 1966.69 1700.03 103.57 o 8 19 0 63.97 42.34 63.65 o 9 19 0 13621.02 14400.83 489.06 o 10 19 0 149.02 83.83 69.32 o 11 19 0 257.02 330.12 80.38 o 12 19 0 94.83 100.02 76.16 o 13 19 0 564.04 893.87 114.55 o 14 19 0 167.35 99.03 104.88 o 15 19 0 5448.99 6129.99 291.16 o 16 19 0 0.89 -114.59 127.84 o 17 19 0 4617.79 4589.78 286.97 o 18 19 0 244.09 123.67 136.88 o 19 19 0 990.28 862.66 177.72 o 0 20 0 6806.74 7139.40 639.51 o 1 20 0 35.01 59.97 162.22 o 2 20 0 144.96 304.55 166.34 o 3 20 0 8.46 227.39 373.44 o 4 20 0 1314.63 1555.36 287.50 o 5 20 0 234.08 175.40 75.06 o 6 20 0 274.53 493.30 95.79 o 7 20 0 9.27 22.25 70.79 o 8 20 0 4460.29 4503.45 186.74 o 9 20 0 0.63 -5.52 91.52 o 10 20 0 8513.70 8841.01 323.77 o 11 20 0 0.85 -15.21 76.65 o 12 20 0 211.37 124.96 112.81 o 13 20 0 40.86 60.44 100.47 o 14 20 0 479.12 341.66 116.09 o 15 20 0 467.74 437.57 131.23 o 16 20 0 432.27 351.75 109.68 o 17 20 0 144.70 244.51 135.68 o 18 20 0 706.26 504.08 130.47 o 19 20 0 118.77 276.25 192.48 o 20 20 0 4990.70 5705.29 522.59 o 1 21 0 136.65 270.57 155.79 o 2 21 0 5.11 -63.60 151.27 o 3 21 0 257.86 308.26 108.80 o 4 21 0 314.20 -27.77 348.61 o 5 21 0 3956.24 4846.35 502.01 o 6 21 0 796.72 1012.40 107.38 o 7 21 0 1188.47 1175.61 103.04 o 8 21 0 2.79 66.68 83.85 o 9 21 0 776.28 763.30 91.66 o 10 21 0 12.96 -75.62 75.62 o 11 21 0 103.54 164.23 82.65 o 12 21 0 91.75 21.43 119.63 o 13 21 0 5031.23 5334.92 250.64 o 14 21 0 607.68 635.75 109.54 o 15 21 0 10035.85 10098.00 414.63 o 16 21 0 2.30 72.72 99.99 o 17 21 0 848.87 897.35 113.23 o 18 21 0 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84.67 o 9 23 0 1063.69 1116.28 111.82 o 10 23 0 217.57 417.00 99.66 o 11 23 0 6.55 -60.84 121.75 o 12 23 0 8.09 -63.06 119.81 o 13 23 0 614.74 369.75 108.86 o 14 23 0 45.00 157.70 96.82 o 15 23 0 163.64 134.39 98.97 o 16 23 0 54.86 -54.56 89.34 o 17 23 0 1743.79 1955.66 283.65 o 18 23 0 184.92 185.01 89.29 o 19 23 0 1808.06 1850.54 198.86 o 20 23 0 35.12 107.61 85.39 o 21 23 0 0.07 -0.73 51.76 o 22 23 0 0.67 -17.35 40.85 o 0 24 0 17795.17 15597.61 1242.62 o 1 24 0 674.68 446.39 289.29 o 2 24 0 11050.56 12522.08 1023.67 o 3 24 0 54.56 564.96 293.01 o 4 24 0 59.05 547.73 300.68 o 5 24 0 293.47 144.80 173.82 o 6 24 0 1799.54 2119.61 216.19 o 7 24 0 325.40 397.56 90.75 o 8 24 0 9.57 89.42 90.44 o 9 24 0 108.19 266.87 137.84 o 10 24 0 153.26 232.27 90.43 o 11 24 0 532.27 395.30 109.35 o 12 24 0 112.07 372.08 236.22 o 13 24 0 38.45 108.94 128.25 o 14 24 0 164.25 192.11 134.96 o 15 24 0 0.88 174.31 103.52 o 16 24 0 579.60 673.21 118.46 o 17 24 0 15.89 -47.77 57.96 o 18 24 0 677.62 601.30 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0 82.18 116.48 126.70 o 14 26 0 692.21 777.31 101.07 o 15 26 0 2.92 13.92 78.61 o 16 26 0 1340.09 1826.97 119.68 o 17 26 0 162.96 80.60 115.15 o 18 26 0 610.59 614.82 121.88 o 19 26 0 18.84 -0.11 57.30 o 1 27 0 746.79 229.91 218.42 o 2 27 0 7.99 -122.56 223.11 o 3 27 0 4347.17 4589.48 476.23 o 4 27 0 439.47 384.03 193.00 o 5 27 0 8629.59 7933.57 376.70 o 6 27 0 161.36 127.62 90.13 o 7 27 0 595.71 735.84 123.32 o 8 27 0 144.19 184.73 75.37 o 9 27 0 3741.54 4077.34 349.16 o 10 27 0 155.95 10.40 100.25 o 11 27 0 734.55 691.73 104.04 o 12 27 0 16.44 -98.76 98.76 o 13 27 0 182.28 81.92 84.05 o 14 27 0 11.73 -48.44 74.69 o 15 27 0 656.77 758.65 109.72 o 16 27 0 12.61 77.47 64.74 o 17 27 0 72.06 27.02 37.06 o 2 28 0 923.39 355.46 235.69 o 3 28 0 8.88 179.06 315.99 o 4 28 0 10.51 247.13 270.98 o 5 28 0 49.99 -3.21 113.52 o 6 28 0 4969.28 5876.85 402.98 o 7 28 0 11.03 -0.58 127.38 o 8 28 0 11.53 -82.35 85.11 o 9 28 0 39.12 80.84 164.66 o 10 28 0 2569.72 2797.13 263.21 o 11 28 0 5.21 -15.27 57.00 o 12 28 0 2602.67 2687.70 161.61 o 13 28 0 35.10 130.77 57.57 o 14 28 0 2177.78 2643.87 122.75 o 15 28 0 67.79 119.20 43.63 o 16 28 0 674.11 951.43 177.73 o 5 29 0 32.77 -39.02 126.88 o 6 29 0 40.91 48.35 86.01 o 7 29 0 2340.93 2309.67 207.78 o 8 29 0 58.37 52.96 67.15 o 9 29 0 1721.86 1996.40 106.72 o 10 29 0 1.40 -24.45 53.22 o 11 29 0 0.86 3.81 53.06 o 12 29 0 7.66 -10.08 47.63 o 13 29 0 106.88 79.61 56.02 o 14 29 0 244.19 175.72 69.65 o 4 30 0 144.88 166.63 111.09 o 5 30 0 1.61 -20.62 32.50 o 6 30 0 17.77 -2.23 84.48 o 7 30 0 2.58 99.30 48.44 o 8 30 0 24.03 47.06 46.44 o 9 30 0 35.85 58.10 50.36 o 10 30 0 450.09 373.07 75.77 o 11 30 0 1.36 43.56 70.21 o 12 30 0 151.97 226.75 83.09 o 4 31 0 5.98 40.28 102.94 o 5 31 0 78.46 134.63 60.60 o 6 31 0 9.77 896.14 615.22 o 7 31 0 24.16 20.11 43.02 o 8 31 0 72.19 30.65 54.40 o 9 31 0 1064.91 1309.90 197.94 o 2 32 0 154.97 110.13 61.29 o 3 32 0 66.82 130.23 49.79 o 5 32 0 109.86 -32.56 40.22 o 0 1 1 80.71 2.28 3.90 o 1 1 1 6.42 2.52 2.41 o -1 2 1 5474.83 323.29 947.78 o 0 2 1 53.29 5.24 8.61 o 1 2 1 5440.22 670.49 864.63 o 2 2 1 16.39 10.72 4.33 o -2 3 1 2894.94 2632.06 55.36 o 0 3 1 25.40 19.38 7.07 o 2 3 1 3009.07 2618.47 53.37 o 3 3 1 67.32 62.18 3.67 o -3 4 1 67942.87 69818.25 1193.21 o -2 4 1 823.54 820.65 17.40 o -1 4 1 30159.37 28341.55 520.30 o 0 4 1 141.71 230.28 11.25 o 1 4 1 29738.23 28655.88 519.87 o 2 4 1 810.84 815.40 17.85 o 3 4 1 67940.70 69810.25 1230.12 o 4 4 1 85.65 68.64 5.69 o -4 5 1 18245.93 16622.99 286.42 o -3 5 1 26489.13 24427.80 428.29 o -2 5 1 13907.36 12814.43 228.25 o -1 5 1 4419.72 4060.68 74.67 o 0 5 1 1129.16 1068.16 23.46 o 1 5 1 4470.31 4144.22 77.09 o 2 5 1 13842.02 12872.34 236.19 o 3 5 1 26572.10 23980.42 442.87 o 4 5 1 18257.09 16653.41 295.58 o 5 5 1 68.58 51.77 5.52 o -5 6 1 2842.43 2796.72 50.89 o -4 6 1 2931.89 3004.55 54.24 o -3 6 1 54398.41 54385.85 966.11 o -2 6 1 12377.22 12056.60 209.16 o -1 6 1 11462.87 10591.15 187.47 o 0 6 1 39.19 55.77 6.31 o 1 6 1 11036.31 10410.84 193.80 o 2 6 1 12552.13 12123.50 230.20 o 3 6 1 54870.74 55314.13 1034.27 o 4 6 1 2974.61 2947.86 57.95 o 5 6 1 2826.98 2740.78 52.65 o 6 6 1 88.66 105.65 10.20 o -6 7 1 664.53 685.14 20.26 o -5 7 1 7826.94 7204.80 126.69 o -4 7 1 19931.53 18062.75 311.82 o -3 7 1 71.16 65.22 7.32 o -2 7 1 16700.15 15361.05 264.41 o -1 7 1 8690.30 7780.47 140.84 o 0 7 1 1098.61 989.97 22.59 o 1 7 1 8782.60 7909.06 141.03 o 2 7 1 16446.73 15227.39 281.69 o 3 7 1 70.32 64.34 7.74 o 4 7 1 19855.23 18062.09 343.73 o 5 7 1 7761.94 7233.69 135.47 o 6 7 1 325.24 389.87 14.71 o 7 7 1 198.21 219.39 15.78 o -7 8 1 33368.36 34418.08 615.23 o -6 8 1 1021.30 1186.85 25.86 o -5 8 1 13581.85 13253.92 236.79 o -4 8 1 3386.82 3495.21 66.72 o -3 8 1 748.16 750.16 17.95 o -2 8 1 222.83 168.91 8.88 o -1 8 1 39227.34 37713.23 660.70 o 0 8 1 411.04 482.63 15.27 o 1 8 1 38975.72 36939.39 682.80 o 2 8 1 206.25 147.47 10.54 o 3 8 1 746.08 783.57 19.75 o 4 8 1 3491.35 3592.62 71.63 o 5 8 1 13573.35 13183.83 253.35 o 6 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