#------------------------------------------------------------------------------ #$Date: 2016-04-03 05:01:12 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181212 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/91/2229169.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_2229169_Fobs loop_ _publ_author_name 'Ha, Kwang' _publ_section_title ; 4-Bromo-2-{[(pyridin-3-ylmethyl)imino]methyl}phenol ; _journal_coeditor_code NG5109 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o518 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 103.704 _cell_angle_gamma 90.000 _cell_length_a 14.0947 _cell_length_b 6.0994 _cell_length_c 14.0373 _exptl_crystal_F_000 584.00 _reflns_d_resolution_high 0.7491 _cod_data_source_file ng5109Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C13H11BrN2O' _shelx_refln_list_code 4 _shelx_f_calc_maximum 202.56 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_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 2307.96 2257.86 23.71 o 3 0 0 158.65 174.02 10.87 o 4 0 0 4188.11 4190.57 45.05 o 5 0 0 4181.95 4104.83 48.50 o 6 0 0 5024.86 4931.75 58.40 o 7 0 0 2938.21 3002.10 47.13 o 8 0 0 4212.91 4220.00 60.64 o 9 0 0 3193.62 3047.94 53.72 o 10 0 0 1835.59 1747.13 42.74 o 11 0 0 1180.61 1217.30 44.29 o 12 0 0 64.04 74.23 14.75 o 13 0 0 3920.95 4030.93 77.06 o 14 0 0 2.09 26.80 12.77 o 15 0 0 1381.93 1388.55 81.68 o 16 0 0 76.57 63.63 34.89 o 17 0 0 190.67 274.06 55.68 o 1 1 0 2640.91 2768.65 25.92 o 2 1 0 1122.02 1147.36 14.29 o 3 1 0 12054.14 11752.80 70.30 o 4 1 0 2624.42 2631.21 27.82 o 5 1 0 8798.89 8759.30 56.82 o 6 1 0 1361.95 1294.60 20.10 o 7 1 0 5721.01 5702.55 48.78 o 8 1 0 3147.77 3194.69 37.26 o 9 1 0 1163.50 1130.05 23.50 o 10 1 0 893.85 864.98 22.08 o 11 1 0 696.77 742.02 21.86 o 12 1 0 1936.28 1960.34 36.13 o 13 1 0 474.27 442.57 20.14 o 14 1 0 507.20 534.96 27.77 o 15 1 0 379.78 365.34 25.23 o 16 1 0 1048.07 1137.71 49.53 o 17 1 0 1.68 -1.87 20.17 o 18 1 0 451.27 495.49 72.83 o 1 2 0 767.40 791.05 23.86 o 2 2 0 5899.42 5866.81 51.73 o 3 2 0 900.56 961.42 18.94 o 4 2 0 4102.93 4012.78 64.62 o 5 2 0 6356.69 6828.03 56.97 o 6 2 0 3203.87 3190.54 38.53 o 7 2 0 423.54 384.03 14.48 o 8 2 0 3077.17 3113.65 42.00 o 9 2 0 1164.25 1193.78 27.25 o 10 2 0 1491.48 1493.76 38.41 o 11 2 0 1787.59 1749.01 36.53 o 12 2 0 64.11 59.12 12.64 o 13 2 0 804.64 838.52 40.19 o 14 2 0 151.80 161.60 23.86 o 15 2 0 513.86 585.12 37.97 o 16 2 0 26.97 30.62 18.11 o 17 2 0 82.38 77.59 23.44 o 1 3 0 4717.83 4757.24 77.00 o 2 3 0 333.76 327.82 17.11 o 3 3 0 931.06 876.27 21.83 o 4 3 0 18.16 30.16 6.36 o 5 3 0 1593.62 1528.69 27.35 o 6 3 0 183.12 166.25 10.99 o 7 3 0 1441.66 1556.43 29.60 o 8 3 0 473.79 455.74 17.59 o 9 3 0 292.99 289.38 17.19 o 10 3 0 21.07 13.56 12.12 o 11 3 0 10.59 23.84 13.13 o 12 3 0 933.85 933.08 50.59 o 13 3 0 401.99 371.36 30.01 o 14 3 0 433.15 442.26 34.70 o 15 3 0 20.86 2.77 15.33 o 16 3 0 78.37 33.05 44.20 o 0 4 0 805.55 786.35 49.42 o 1 4 0 0.09 7.71 9.53 o 2 4 0 252.09 199.86 16.89 o 3 4 0 0.39 14.60 8.07 o 4 4 0 891.33 938.52 37.27 o 5 4 0 26.39 11.34 7.08 o 6 4 0 206.01 217.15 14.82 o 7 4 0 109.43 82.42 14.06 o 8 4 0 161.80 134.69 17.59 o 9 4 0 36.87 20.93 15.41 o 10 4 0 146.90 150.61 28.98 o 11 4 0 39.85 45.47 20.54 o 12 4 0 64.44 72.98 35.53 o 13 4 0 45.67 59.23 24.83 o 14 4 0 77.80 79.74 27.90 o 15 4 0 54.89 68.19 28.48 o 1 5 0 1.96 1.80 9.42 o 2 5 0 99.22 96.35 15.11 o 3 5 0 317.55 337.82 19.49 o 4 5 0 2.58 -0.25 7.27 o 5 5 0 420.25 373.00 45.46 o 6 5 0 319.64 295.98 23.07 o 7 5 0 264.44 252.18 31.12 o 8 5 0 1.06 -7.79 14.21 o 9 5 0 175.40 185.06 30.71 o 10 5 0 5.24 18.57 18.39 o 11 5 0 68.05 72.44 24.77 o 12 5 0 1.67 -16.07 18.49 o 13 5 0 1.80 9.80 22.00 o 14 5 0 38.69 50.92 28.16 o 0 6 0 95.47 74.38 30.21 o 1 6 0 269.78 249.58 17.62 o 2 6 0 33.06 22.88 10.98 o 3 6 0 48.71 42.05 13.61 o 4 6 0 1.65 12.72 11.40 o 5 6 0 64.17 43.33 18.63 o 6 6 0 6.55 10.70 16.81 o 7 6 0 154.12 149.30 28.75 o 8 6 0 3.68 -7.94 17.85 o 9 6 0 19.14 2.59 17.58 o 10 6 0 0.04 -4.60 9.57 o 11 6 0 13.63 -3.25 13.82 o 12 6 0 42.97 24.04 27.63 o 1 7 0 30.04 41.85 16.24 o 2 7 0 0.60 -0.97 11.48 o 3 7 0 20.72 15.89 17.42 o 4 7 0 52.46 57.07 22.93 o 5 7 0 1.64 3.86 17.40 o 6 7 0 58.07 47.89 43.72 o 7 7 0 16.79 12.59 30.44 o 8 7 0 1.04 2.76 16.48 o 9 7 0 43.39 6.54 13.69 o 0 8 0 215.66 300.68 57.68 o 1 8 0 0.76 9.18 23.17 o 2 8 0 25.29 9.66 25.18 o 3 8 0 0.74 17.62 31.44 o -18 1 1 2.69 34.07 40.14 o -17 1 1 97.92 86.69 41.86 o -16 1 1 28.20 41.92 17.54 o -15 1 1 118.34 137.77 18.53 o -14 1 1 4.05 3.79 10.15 o -13 1 1 31.59 51.15 12.36 o -12 1 1 36.19 28.13 8.51 o -11 1 1 841.34 822.42 22.32 o -10 1 1 26.03 24.54 6.38 o -9 1 1 896.93 896.60 28.07 o -8 1 1 242.81 222.17 10.51 o -7 1 1 2155.39 2319.62 28.14 o -6 1 1 389.93 488.99 12.76 o -5 1 1 8.69 13.15 3.13 o -4 1 1 470.19 467.19 9.89 o -3 1 1 261.24 258.97 10.62 o -2 1 1 140.00 157.52 6.69 o -1 1 1 2067.50 2077.13 16.84 o 0 1 1 4981.69 4983.57 36.53 o 1 1 1 553.60 559.71 11.12 o 2 1 1 498.59 498.28 14.60 o 3 1 1 631.61 571.46 11.42 o 4 1 1 3397.73 3438.52 33.61 o 5 1 1 1031.50 1028.73 19.13 o 6 1 1 169.61 140.74 8.50 o 7 1 1 1.50 3.65 4.12 o 8 1 1 403.38 355.15 13.64 o 9 1 1 114.17 105.89 9.89 o 10 1 1 786.48 755.62 21.32 o 11 1 1 134.36 113.65 11.65 o 12 1 1 37.36 31.04 8.75 o 13 1 1 85.62 81.46 12.08 o 14 1 1 3.82 3.36 10.99 o 15 1 1 50.17 63.66 18.54 o 16 1 1 2.61 -3.74 15.23 o 17 1 1 279.56 319.24 46.79 o -17 2 1 8.57 0.16 17.28 o -16 2 1 305.86 337.59 31.91 o -15 2 1 80.64 51.92 17.38 o -14 2 1 320.61 323.02 27.72 o -13 2 1 130.25 164.84 18.86 o -12 2 1 143.68 156.94 17.27 o -11 2 1 128.74 132.54 15.21 o -10 2 1 502.54 471.03 18.75 o -9 2 1 35.10 23.93 6.83 o -8 2 1 1703.50 1708.11 29.87 o -7 2 1 174.57 153.13 12.19 o -6 2 1 356.47 296.40 11.63 o -5 2 1 491.26 416.76 22.58 o -4 2 1 2108.70 2210.49 31.86 o -3 2 1 2174.72 2178.56 29.26 o -2 2 1 2473.62 2539.02 52.10 o -1 2 1 6058.26 6310.27 93.39 o 0 2 1 5495.52 5901.93 59.16 o 1 2 1 1128.11 1082.17 23.06 o 2 2 1 134.98 146.18 12.81 o 3 2 1 594.96 544.95 13.93 o 4 2 1 556.57 622.19 14.70 o 5 2 1 6875.51 7171.62 59.44 o 6 2 1 322.41 338.71 13.12 o 7 2 1 690.01 675.02 18.80 o 8 2 1 769.91 788.76 21.68 o 9 2 1 477.93 435.01 17.80 o 10 2 1 944.71 1005.77 30.39 o 11 2 1 711.98 646.38 23.86 o 12 2 1 556.69 586.33 28.94 o 13 2 1 197.67 188.94 24.30 o 14 2 1 392.39 417.11 32.86 o 15 2 1 27.40 16.99 17.06 o 16 2 1 91.77 88.27 22.73 o 17 2 1 9.32 -0.02 19.73 o -17 3 1 268.99 350.22 50.88 o -16 3 1 66.42 48.53 41.58 o -15 3 1 389.22 470.02 43.22 o -14 3 1 100.95 115.35 22.77 o -13 3 1 734.80 759.69 40.24 o -12 3 1 11.25 -0.45 11.56 o -11 3 1 812.48 895.33 32.23 o -10 3 1 205.53 188.46 17.85 o -9 3 1 1236.77 1246.36 34.40 o -8 3 1 485.61 456.81 23.31 o -7 3 1 1657.17 1754.52 43.10 o -6 3 1 1285.44 1270.01 33.18 o -5 3 1 1528.91 1553.68 31.23 o -4 3 1 2556.89 2542.29 38.12 o -3 3 1 1038.82 1037.14 37.05 o -2 3 1 4605.89 4809.69 63.46 o -1 3 1 456.27 423.86 22.44 o 0 3 1 2349.48 2420.44 108.88 o 1 3 1 288.06 273.15 14.92 o 2 3 1 2517.42 2454.94 37.30 o 3 3 1 223.42 236.11 13.34 o 4 3 1 1556.24 1573.71 33.77 o 5 3 1 50.11 42.72 7.19 o 6 3 1 1386.83 1302.48 28.17 o 7 3 1 422.30 442.82 18.26 o 8 3 1 777.53 792.15 22.82 o 9 3 1 881.63 865.28 30.16 o 10 3 1 640.08 679.70 27.83 o 11 3 1 328.98 393.88 41.44 o 12 3 1 286.33 338.89 29.82 o 13 3 1 205.75 229.28 28.75 o 14 3 1 98.90 100.14 22.35 o 15 3 1 222.89 212.66 36.88 o 16 3 1 63.87 18.45 25.40 o -16 4 1 239.19 268.67 42.69 o -15 4 1 0.71 17.65 14.58 o -14 4 1 321.71 431.40 43.91 o -13 4 1 0.10 -7.49 14.19 o -12 4 1 587.72 610.89 47.17 o -11 4 1 98.57 57.64 16.91 o -10 4 1 1441.12 1528.85 52.87 o -9 4 1 225.15 220.08 24.79 o -8 4 1 1471.88 1566.51 42.61 o -7 4 1 22.37 20.06 8.00 o -6 4 1 1124.67 1103.85 29.03 o -5 4 1 1642.88 1621.89 34.83 o -4 4 1 444.02 457.71 21.84 o -3 4 1 1001.93 974.25 27.36 o -2 4 1 1574.50 1749.22 42.60 o -1 4 1 1024.44 967.38 77.45 o 0 4 1 229.15 196.34 19.11 o 1 4 1 1637.81 1727.89 40.76 o 2 4 1 119.20 117.02 11.79 o 3 4 1 4802.81 5025.24 61.41 o 4 4 1 934.65 889.01 25.05 o 5 4 1 7647.55 8053.04 119.80 o 6 4 1 169.63 157.30 17.95 o 7 4 1 242.49 198.40 19.26 o 8 4 1 60.90 82.16 15.61 o 9 4 1 766.61 792.56 46.42 o 10 4 1 534.13 543.71 42.32 o 11 4 1 461.98 506.57 42.62 o 12 4 1 383.91 342.81 37.53 o 13 4 1 368.20 399.72 42.39 o 14 4 1 428.78 446.49 45.18 o 15 4 1 35.31 54.10 27.77 o -14 5 1 39.01 31.63 25.30 o -13 5 1 514.57 509.55 48.62 o -12 5 1 115.08 81.31 26.99 o -11 5 1 275.89 308.40 53.76 o -10 5 1 149.84 146.03 30.03 o -9 5 1 440.10 456.62 39.66 o -8 5 1 449.63 509.43 40.47 o -7 5 1 1596.64 1718.27 90.14 o -6 5 1 22.78 8.71 12.64 o -5 5 1 52.68 66.71 11.49 o -4 5 1 1172.53 1197.25 33.84 o -3 5 1 1046.69 1124.63 33.29 o -2 5 1 2578.62 2769.56 49.48 o -1 5 1 140.89 136.90 13.99 o 0 5 1 1367.04 1383.66 40.63 o 1 5 1 19.25 11.24 9.20 o 2 5 1 946.85 991.74 31.02 o 3 5 1 53.35 37.68 12.03 o 4 5 1 484.78 531.70 33.79 o 5 5 1 35.88 38.59 12.63 o 6 5 1 1778.16 1961.32 54.15 o 7 5 1 86.66 65.18 20.30 o 8 5 1 491.83 545.25 42.46 o 9 5 1 202.65 209.50 32.67 o 10 5 1 532.65 728.76 51.89 o 11 5 1 321.86 130.75 148.17 o 12 5 1 70.94 37.60 46.99 o 13 5 1 115.97 118.33 47.09 o 14 5 1 52.17 68.93 30.07 o -12 6 1 48.92 13.08 23.69 o -11 6 1 5.02 -11.99 11.99 o -9 6 1 131.17 15.07 18.31 o -8 6 1 434.02 560.80 61.95 o -7 6 1 110.83 120.09 28.16 o -6 6 1 217.56 315.25 46.99 o -5 6 1 585.88 649.28 65.25 o -4 6 1 78.77 91.35 17.22 o -3 6 1 321.23 399.47 24.04 o -2 6 1 213.46 248.08 18.57 o -1 6 1 385.89 448.94 33.17 o 0 6 1 401.70 452.29 39.92 o 1 6 1 608.02 711.83 29.88 o 2 6 1 92.75 90.79 15.18 o 3 6 1 656.26 719.20 35.19 o 4 6 1 3.23 0.69 10.62 o 5 6 1 375.24 467.73 30.67 o 6 6 1 66.80 70.63 22.73 o 7 6 1 242.24 303.81 59.54 o 8 6 1 126.47 115.07 27.83 o 9 6 1 200.04 -6.60 19.09 o 10 6 1 64.04 -1.12 11.15 o 11 6 1 207.68 -0.98 14.19 o 12 6 1 18.50 5.68 13.83 o -9 7 1 52.23 2.50 11.67 o -8 7 1 50.76 -0.61 10.47 o -7 7 1 249.69 428.81 60.26 o -6 7 1 15.51 16.45 14.50 o -5 7 1 9.21 5.40 24.94 o -4 7 1 226.48 330.66 62.89 o -3 7 1 45.18 44.10 40.35 o -2 7 1 372.99 422.95 28.02 o -1 7 1 92.09 110.32 17.84 o 0 7 1 34.96 54.23 15.80 o 1 7 1 3.82 -8.47 12.03 o 2 7 1 212.59 306.00 28.34 o 3 7 1 0.17 2.66 13.54 o 4 7 1 202.46 236.07 34.79 o 5 7 1 4.23 9.92 18.60 o 6 7 1 192.78 71.13 87.10 o 7 7 1 9.39 -1.95 16.11 o 8 7 1 166.62 54.46 71.85 o 9 7 1 0.91 1.61 19.46 o -3 8 1 19.13 23.38 32.46 o -2 8 1 24.33 36.02 31.68 o -1 8 1 22.97 28.73 25.01 o 0 8 1 10.95 4.55 20.75 o 1 8 1 87.35 110.11 33.31 o 2 8 1 4.90 11.66 26.16 o -18 0 2 260.45 326.65 54.82 o -17 0 2 418.51 509.59 64.26 o -16 0 2 1041.94 1125.76 83.40 o -15 0 2 1981.35 1925.77 101.34 o -14 0 2 6.33 30.11 16.48 o -13 0 2 32.58 24.09 12.19 o -12 0 2 848.23 819.65 32.08 o -11 0 2 5762.07 5899.60 109.87 o -10 0 2 70.52 60.79 15.21 o -9 0 2 4997.23 4907.76 66.05 o -8 0 2 28.50 29.75 7.25 o -7 0 2 7363.37 7381.93 75.06 o -6 0 2 639.39 566.67 16.98 o -5 0 2 8863.82 8870.28 91.25 o -3 0 2 15294.17 15177.02 195.96 o -2 0 2 9007.80 9089.33 169.61 o -1 0 2 758.07 780.69 15.60 o 0 0 2 3041.85 3122.45 38.43 o 1 0 2 792.39 749.11 26.24 o 2 0 2 69.33 77.20 8.95 o 3 0 2 17396.21 17012.84 126.16 o 4 0 2 16456.26 15899.69 124.73 o 5 0 2 183.87 176.02 12.16 o 6 0 2 6755.25 6775.18 77.25 o 7 0 2 19.99 23.06 7.98 o 8 0 2 8490.19 8671.26 99.28 o 9 0 2 1466.59 1494.01 40.29 o 10 0 2 7968.70 8133.87 104.63 o 11 0 2 790.34 716.39 32.94 o 12 0 2 567.70 599.77 32.29 o 13 0 2 501.84 517.69 32.35 o 14 0 2 570.35 609.57 36.23 o 15 0 2 260.37 263.90 29.79 o 16 0 2 922.88 1078.77 85.87 o -18 1 2 273.91 289.88 63.63 o -17 1 2 66.81 57.93 27.64 o -16 1 2 277.55 307.12 29.16 o -15 1 2 497.92 535.61 46.22 o -14 1 2 646.94 670.56 40.70 o -13 1 2 209.39 207.66 19.06 o -12 1 2 5036.72 5141.51 62.28 o -11 1 2 300.84 318.07 14.87 o -10 1 2 3810.94 3830.06 43.16 o -9 1 2 1.59 3.39 4.51 o -8 1 2 4116.96 4049.01 39.53 o -7 1 2 3151.99 3277.67 37.78 o -6 1 2 5910.72 5852.20 43.20 o -5 1 2 791.25 716.64 12.33 o -4 1 2 11559.30 11522.48 79.72 o -3 1 2 7662.14 7582.03 91.52 o -2 1 2 9407.28 9595.79 79.47 o -1 1 2 1284.51 1275.25 13.64 o 0 1 2 8278.89 8469.36 65.60 o 1 1 2 36605.77 32853.23 326.57 o 2 1 2 250.80 256.20 11.35 o 3 1 2 12546.79 12128.03 111.82 o 4 1 2 265.25 243.76 9.13 o 5 1 2 4531.08 4234.21 42.40 o 6 1 2 3.38 6.10 4.30 o 7 1 2 3559.56 3394.20 39.23 o 8 1 2 8.79 5.19 5.16 o 9 1 2 3889.11 3829.53 47.02 o 10 1 2 30.16 30.08 7.71 o 11 1 2 1923.58 1905.38 49.39 o 12 1 2 780.62 814.76 25.63 o 13 1 2 761.30 836.41 30.42 o 14 1 2 592.52 645.61 32.25 o 15 1 2 552.87 674.45 40.23 o 16 1 2 240.75 279.74 31.80 o 17 1 2 30.10 52.17 21.64 o -18 2 2 41.68 52.42 27.64 o -17 2 2 438.14 517.61 64.80 o -16 2 2 67.19 85.19 20.74 o -15 2 2 585.18 652.26 32.05 o -14 2 2 95.04 106.72 16.61 o -13 2 2 901.98 977.22 34.78 o -12 2 2 16.78 10.23 9.33 o -11 2 2 1774.24 1781.36 42.04 o -10 2 2 6.47 6.75 7.25 o -9 2 2 949.88 901.13 22.16 o -8 2 2 322.94 341.75 13.60 o -7 2 2 1581.89 1414.54 26.00 o -6 2 2 2204.51 2308.67 38.71 o -5 2 2 5652.62 5876.82 54.50 o -4 2 2 3783.20 4060.61 42.02 o -3 2 2 1604.54 1484.10 17.83 o -2 2 2 138.75 127.03 11.08 o -1 2 2 2763.16 2718.72 28.15 o 0 2 2 6664.67 6647.46 64.43 o 1 2 2 2730.33 2812.64 39.84 o 2 2 2 5702.13 5626.02 60.79 o 3 2 2 2151.31 2135.45 38.28 o 4 2 2 6388.41 6522.88 57.98 o 5 2 2 3125.58 3523.33 50.00 o 6 2 2 1241.46 1113.22 24.34 o 7 2 2 26.81 20.24 5.70 o 8 2 2 2838.71 2956.50 42.47 o 9 2 2 400.00 380.25 17.24 o 10 2 2 1394.80 1360.76 38.40 o 11 2 2 1.71 2.45 9.00 o 12 2 2 668.76 691.48 31.33 o 13 2 2 172.99 196.24 25.46 o 14 2 2 771.47 824.08 43.52 o 15 2 2 346.36 350.61 31.74 o 16 2 2 294.68 320.25 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