#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/70/2227041.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_2227041_Fobs loop_ _publ_author_name 'Yang, Yu-Hua' 'Wu, Jian-Chao' 'Gong, Shang-Sheng' 'Wang, Jiu-Si' _publ_section_title ; 4-Bromo-2-({4-[(hydroxyimino)methyl]phenyl}iminomethyl)phenol ; _journal_coeditor_code PV2295 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2014 _journal_volume 66 _journal_year 2010 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 4.4279 _cell_length_b 12.1790 _cell_length_c 23.1960 _exptl_crystal_F_000 640.00 _reflns_d_resolution_high 0.6540 _[local]_cod_data_source_file pv2295Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' _m100524d' _shelx_refln_list_code 4 _shelx_f_calc_maximum 170.41 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x+1/2, -y, 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 5988.13 5901.28 75.67 o 4 0 0 16.82 8.59 10.47 o 1 1 0 3827.20 4278.44 91.75 o 2 1 0 2664.50 2641.06 36.65 o 3 1 0 4749.20 4772.34 90.00 o 4 1 0 1098.85 1101.09 45.82 o 5 1 0 37.70 20.20 33.55 o 0 2 0 4380.10 4705.21 145.60 o 1 2 0 7398.76 7802.50 150.92 o 2 2 0 2521.51 2495.14 33.90 o 3 2 0 1854.05 1851.43 50.64 o 4 2 0 74.01 67.13 30.92 o 5 2 0 39.05 32.95 36.41 o 6 2 0 318.60 255.91 60.09 o 1 3 0 3273.70 3355.68 37.38 o 2 3 0 319.65 304.51 12.04 o 3 3 0 2121.09 1999.97 43.86 o 4 3 0 1513.03 1451.38 57.24 o 5 3 0 14.23 25.40 38.23 o 6 3 0 12.47 18.57 30.33 o 0 4 0 4005.65 3987.68 260.71 o 1 4 0 21186.92 23701.57 473.21 o 2 4 0 251.82 284.46 14.44 o 3 4 0 1221.81 1151.88 38.80 o 4 4 0 96.72 85.35 21.82 o 5 4 0 22.55 16.99 31.24 o 6 4 0 0.03 -1.34 31.56 o 1 5 0 359.71 444.82 14.91 o 2 5 0 79.74 84.95 12.60 o 3 5 0 2884.38 2892.29 79.22 o 4 5 0 1197.84 1106.41 38.11 o 5 5 0 2008.50 1994.68 105.18 o 6 5 0 7.32 -1.13 31.32 o 0 6 0 5628.86 5224.29 442.30 o 1 6 0 558.10 460.78 19.38 o 2 6 0 4217.07 4534.59 119.57 o 3 6 0 19.51 24.78 12.41 o 4 6 0 829.72 836.52 48.38 o 5 6 0 124.48 111.20 84.69 o 6 6 0 88.39 43.03 103.98 o 1 7 0 1307.92 1366.60 35.90 o 2 7 0 2615.30 2693.21 60.01 o 3 7 0 417.18 437.88 35.04 o 4 7 0 307.48 359.93 28.70 o 5 7 0 96.41 123.88 118.44 o 6 7 0 130.99 59.72 193.14 o 0 8 0 5135.02 4950.02 488.14 o 1 8 0 19.28 32.12 14.40 o 2 8 0 1303.51 1358.44 41.55 o 3 8 0 98.02 94.58 41.07 o 4 8 0 3.43 1.12 15.37 o 5 8 0 0.08 14.37 32.03 o 1 9 0 125.22 130.65 26.83 o 2 9 0 2520.72 2712.50 77.43 o 3 9 0 261.63 255.02 25.18 o 4 9 0 1235.74 1283.50 73.23 o 5 9 0 54.29 39.02 65.10 o 0 10 0 812.68 737.09 52.50 o 1 10 0 2343.22 2334.10 62.36 o 2 10 0 525.46 506.05 34.57 o 3 10 0 58.98 63.93 27.83 o 4 10 0 106.21 105.96 53.09 o 5 10 0 3.11 6.16 28.48 o 1 11 0 672.14 697.03 37.27 o 2 11 0 11.98 17.83 12.46 o 3 11 0 755.55 816.53 51.66 o 4 11 0 262.29 299.00 37.94 o 5 11 0 300.68 301.93 54.01 o 0 12 0 18.52 19.12 21.85 o 1 12 0 950.08 989.41 45.52 o 2 12 0 48.43 62.36 22.30 o 3 12 0 94.35 104.46 35.94 o 4 12 0 13.07 16.10 15.62 o 5 12 0 18.20 16.48 54.39 o 1 13 0 552.21 533.28 39.54 o 2 13 0 8.20 11.29 11.09 o 3 13 0 621.83 617.08 41.20 o 4 13 0 131.50 118.01 38.82 o 0 14 0 173.10 152.68 94.16 o 1 14 0 425.42 398.60 46.09 o 2 14 0 443.05 462.59 37.54 o 3 14 0 14.71 13.95 17.90 o 4 14 0 5.76 -1.32 19.30 o 1 15 0 12.90 17.28 18.87 o 2 15 0 248.00 221.17 53.81 o 3 15 0 82.29 61.45 42.02 o 0 16 0 902.90 860.90 111.18 o 1 16 0 108.21 127.09 69.57 o 2 16 0 81.03 74.61 45.06 o 3 16 0 27.28 24.22 28.13 o 1 17 0 0.19 13.42 17.17 o 2 17 0 332.08 395.55 53.54 o 0 18 0 238.92 350.22 106.23 o 1 18 0 147.52 97.60 201.66 o 1 0 1 21.54 19.33 3.38 o 2 0 1 6006.79 6097.53 70.47 o 3 0 1 76.21 91.79 12.66 o 4 0 1 2124.24 1967.22 93.56 o 5 0 1 9.64 8.05 15.82 o -5 1 1 27.20 19.66 35.68 o -4 1 1 19.60 18.71 10.42 o -3 1 1 807.03 817.86 27.45 o -2 1 1 3043.62 2901.35 46.59 o -1 1 1 1768.09 1738.20 39.42 o 0 1 1 2256.70 2393.99 48.12 o 1 1 1 1847.32 1801.48 27.16 o 2 1 1 3032.00 2878.46 67.31 o 3 1 1 602.48 599.94 21.85 o 4 1 1 35.06 31.61 17.85 o 5 1 1 40.53 34.06 38.07 o -6 2 1 24.62 24.41 67.62 o -5 2 1 529.57 506.52 72.63 o -4 2 1 889.25 796.59 39.47 o -3 2 1 1222.92 1168.45 34.88 o -2 2 1 1350.58 1297.04 29.57 o -1 2 1 3830.21 3811.05 191.61 o 0 2 1 1475.66 1459.12 14.52 o 1 2 1 3422.38 3497.87 92.76 o 2 2 1 1656.47 1577.50 24.45 o 3 2 1 1277.30 1239.90 29.14 o 4 2 1 886.96 839.11 33.07 o 5 2 1 520.84 465.37 70.14 o 6 2 1 28.93 30.57 48.47 o -6 3 1 41.25 33.14 75.26 o -5 3 1 5.17 6.83 35.63 o -4 3 1 17.38 17.03 9.40 o -3 3 1 274.75 246.68 21.09 o -2 3 1 1443.68 1426.46 26.01 o -1 3 1 3566.02 3590.11 53.51 o 0 3 1 5854.20 6500.92 51.56 o 1 3 1 2908.43 2978.49 38.06 o 2 3 1 1386.19 1347.95 27.84 o 3 3 1 280.89 248.79 19.43 o 4 3 1 9.59 10.41 8.37 o 5 3 1 2.75 14.65 19.13 o -6 4 1 75.63 32.52 80.62 o -5 4 1 1650.91 1590.53 144.55 o -4 4 1 339.75 320.97 26.48 o -3 4 1 2998.18 2862.20 102.78 o -2 4 1 12.77 9.42 4.63 o -1 4 1 1394.94 1395.45 21.79 o 0 4 1 508.17 530.83 10.78 o 1 4 1 1757.63 1711.12 36.02 o 2 4 1 38.02 39.61 18.97 o 3 4 1 3056.81 3008.53 70.30 o 4 4 1 357.80 330.88 31.21 o 5 4 1 1622.48 1577.21 145.70 o 6 4 1 92.32 48.52 103.09 o -6 5 1 49.21 35.82 60.98 o -5 5 1 511.85 459.02 84.47 o -4 5 1 1013.82 998.02 39.55 o -3 5 1 681.52 631.33 43.61 o -2 5 1 907.18 962.21 23.36 o -1 5 1 7197.61 7729.09 194.24 o 0 5 1 39.37 38.50 5.91 o 1 5 1 7873.54 8269.15 80.27 o 2 5 1 1058.65 1125.45 31.33 o 3 5 1 709.33 709.29 41.82 o 4 5 1 944.43 975.55 44.19 o 5 5 1 603.71 533.95 91.25 o 6 5 1 31.32 19.56 49.11 o -6 6 1 3.05 0.97 17.96 o -5 6 1 11.16 9.26 17.27 o -4 6 1 1234.93 1266.25 65.51 o -3 6 1 608.30 568.46 37.55 o -2 6 1 2487.51 2662.11 87.14 o -1 6 1 1060.88 1133.82 20.21 o 0 6 1 479.78 478.92 13.20 o 1 6 1 1096.66 1173.23 25.35 o 2 6 1 2632.93 2833.95 91.10 o 3 6 1 731.71 732.83 42.18 o 4 6 1 1493.92 1526.34 82.89 o 5 6 1 65.88 60.68 46.71 o 6 6 1 1.14 -2.09 31.88 o -6 7 1 8.61 5.88 14.37 o -5 7 1 149.26 136.71 48.34 o -4 7 1 94.76 82.71 43.16 o -3 7 1 240.34 248.62 32.82 o -2 7 1 1533.29 1533.15 43.97 o -1 7 1 2733.41 2786.47 51.90 o 0 7 1 3014.44 3108.86 39.40 o 1 7 1 2551.58 2582.22 55.34 o 2 7 1 1366.20 1314.45 38.52 o 3 7 1 205.34 196.71 21.97 o 4 7 1 105.85 96.35 40.11 o 5 7 1 104.06 104.04 103.00 o 6 7 1 34.57 17.74 23.79 o -6 8 1 131.42 69.20 209.30 o -5 8 1 105.57 75.77 114.20 o -4 8 1 1127.20 1057.62 79.20 o -3 8 1 311.44 303.38 26.90 o -2 8 1 1190.85 1149.18 36.93 o -1 8 1 57.04 55.49 8.52 o 0 8 1 21.43 22.94 9.87 o 1 8 1 38.21 44.13 17.99 o 2 8 1 1206.62 1232.02 38.55 o 3 8 1 330.59 335.44 25.58 o 4 8 1 1083.71 1090.77 51.65 o 5 8 1 115.47 101.84 79.88 o -5 9 1 166.33 142.41 55.51 o -4 9 1 35.89 31.36 14.93 o -3 9 1 51.70 60.12 28.48 o -2 9 1 1430.09 1455.33 54.10 o -1 9 1 680.96 655.70 38.58 o 0 9 1 8774.28 8856.44 180.63 o 1 9 1 842.24 817.91 29.54 o 2 9 1 1414.86 1407.90 44.87 o 3 9 1 32.49 41.27 20.25 o 4 9 1 30.36 22.40 23.26 o 5 9 1 171.47 153.60 47.03 o -5 10 1 114.18 80.65 93.21 o -4 10 1 175.56 185.30 79.92 o -3 10 1 470.46 454.29 31.60 o -2 10 1 344.98 367.81 32.73 o -1 10 1 2240.21 2207.17 57.91 o 0 10 1 57.83 54.10 12.32 o 1 10 1 2257.60 2257.15 56.33 o 2 10 1 536.88 545.88 34.88 o 3 10 1 401.27 399.82 31.60 o 4 10 1 109.75 132.49 68.95 o 5 10 1 206.15 218.02 45.35 o -5 11 1 3.68 4.88 22.27 o -4 11 1 114.93 89.92 45.79 o -3 11 1 539.11 532.79 44.86 o -2 11 1 340.35 364.82 28.59 o -1 11 1 2088.34 2105.41 79.50 o 0 11 1 658.70 643.56 31.88 o 1 11 1 1654.15 1692.42 68.88 o 2 11 1 362.75 344.03 28.82 o 3 11 1 502.21 528.46 44.23 o 4 11 1 87.68 82.48 47.32 o 5 11 1 0.03 3.75 18.61 o -4 12 1 74.24 76.61 54.78 o -3 12 1 686.50 737.54 56.97 o -2 12 1 865.25 839.67 45.22 o -1 12 1 31.52 29.11 17.35 o 0 12 1 367.73 352.58 50.23 o 1 12 1 1.57 9.28 7.24 o 2 12 1 852.52 828.47 48.73 o 3 12 1 760.04 792.61 55.61 o 4 12 1 76.50 68.68 64.43 o 5 12 1 181.62 102.18 233.94 o -4 13 1 20.67 18.00 12.26 o -3 13 1 221.80 254.38 55.68 o -2 13 1 162.11 173.54 57.14 o -1 13 1 1700.36 1786.76 87.74 o 0 13 1 298.35 327.26 46.77 o 1 13 1 1823.18 1874.99 76.87 o 2 13 1 163.01 178.99 58.67 o 3 13 1 185.04 204.73 58.85 o 4 13 1 27.24 16.60 23.69 o -4 14 1 180.12 114.00 95.74 o -3 14 1 472.77 508.16 39.39 o -2 14 1 149.47 151.81 46.19 o -1 14 1 106.13 68.34 29.19 o 0 14 1 835.51 843.54 57.02 o 1 14 1 118.06 113.16 54.79 o 2 14 1 130.22 130.18 56.06 o 3 14 1 577.83 613.19 39.01 o 4 14 1 129.80 102.12 122.10 o -3 15 1 240.07 201.43 42.52 o -2 15 1 354.67 352.48 43.22 o -1 15 1 171.33 178.66 76.90 o 0 15 1 834.04 894.88 51.25 o 1 15 1 163.96 163.58 80.83 o 2 15 1 372.30 365.33 49.88 o 3 15 1 284.65 260.11 53.57 o -3 16 1 178.08 116.14 153.13 o -2 16 1 146.73 118.74 91.65 o -1 16 1 190.17 199.90 89.80 o 0 16 1 28.19 23.55 20.32 o 1 16 1 194.52 195.14 102.48 o 2 16 1 160.28 92.39 35.31 o 3 16 1 151.88 89.24 92.31 o -2 17 1 90.94 58.49 63.47 o -1 17 1 95.01 36.49 33.64 o 0 17 1 595.73 697.97 72.72 o 1 17 1 88.67 71.41 50.69 o 2 17 1 104.46 93.44 75.25 o 0 18 1 26.81 29.52 28.88 o 1 18 1 57.19 23.52 85.28 o 0 0 2 1391.37 1417.47 45.83 o 1 0 2 2009.46 2045.31 23.48 o 2 0 2 1417.90 1297.82 22.33 o 3 0 2 815.50 768.26 27.30 o 4 0 2 13.44 10.50 8.65 o 5 0 2 389.84 381.83 35.71 o -5 1 2 33.45 26.05 33.29 o -4 1 2 622.94 603.73 36.28 o -3 1 2 273.84 253.20 16.13 o -2 1 2 2011.06 1994.01 32.33 o -1 1 2 5307.34 5728.31 126.37 o 0 1 2 333.36 328.37 8.12 o 1 1 2 5570.96 6099.10 79.33 o 2 1 2 1790.45 1677.23 25.03 o 3 1 2 415.85 395.90 19.67 o 4 1 2 546.63 551.27 37.71 o 5 1 2 30.63 32.04 42.79 o -6 2 2 76.65 46.22 97.82 o -5 2 2 278.69 247.10 61.62 o -4 2 2 544.49 510.58 39.37 o -3 2 2 1012.81 970.70 32.00 o -2 2 2 1139.11 1049.18 24.58 o -1 2 2 2995.84 2871.46 56.07 o 0 2 2 14465.92 16454.21 324.66 o 1 2 2 3162.52 3195.78 49.94 o 2 2 2 1113.25 1073.01 21.14 o 3 2 2 1005.65 977.50 25.11 o 4 2 2 475.42 469.15 31.09 o 5 2 2 322.59 288.73 60.47 o 6 2 2 56.34 32.85 92.08 o -6 3 2 81.99 30.86 111.80 o -5 3 2 167.09 176.60 120.23 o -4 3 2 379.40 357.88 22.23 o -3 3 2 1671.74 1630.75 39.28 o -2 3 2 2755.97 2706.80 38.05 o -1 3 2 838.71 863.04 16.19 o 0 3 2 6533.49 6822.94 115.81 o 1 3 2 1262.58 1222.18 25.04 o 2 3 2 2773.22 2747.03 40.47 o 3 3 2 1726.13 1651.78 41.75 o 4 3 2 363.94 366.45 29.10 o 5 3 2 167.45 178.83 145.32 o -6 4 2 54.82 35.15 131.39 o -5 4 2 408.69 344.27 48.90 o -4 4 2 635.79 606.57 38.34 o -3 4 2 416.09 387.03 25.85 o -2 4 2 1434.78 1403.59 29.51 o -1 4 2 4610.63 4718.23 57.29 o 0 4 2 287.48 292.30 9.04 o 1 4 2 4642.37 4653.40 126.56 o 2 4 2 1414.35 1451.34 32.83 o 3 4 2 376.23 367.70 26.13 o 4 4 2 857.94 821.12 43.56 o 5 4 2 373.58 316.01 47.88 o 6 4 2 67.90 44.53 112.44 o -6 5 2 61.40 31.78 33.43 o -5 5 2 119.86 134.52 154.13 o -4 5 2 32.12 27.02 16.78 o -3 5 2 2355.86 2303.67 61.74 o -2 5 2 1767.98 1761.99 36.19 o -1 5 2 2501.87 2561.59 36.13 o 0 5 2 2511.80 2386.60 27.69 o 1 5 2 2580.99 2655.57 35.38 o 2 5 2 1873.57 1944.55 44.94 o 3 5 2 2190.57 2264.76 73.45 o 4 5 2 14.36 18.92 10.45 o 5 5 2 60.11 84.74 77.48 o -6 6 2 312.69 249.40 48.45 o -5 6 2 186.05 169.23 110.80 o -4 6 2 578.70 566.77 34.67 o -3 6 2 423.81 435.28 30.76 o -2 6 2 980.75 997.44 33.28 o -1 6 2 1591.69 1483.14 37.01 o 0 6 2 1818.12 1746.87 25.02 o 1 6 2 1548.30 1503.33 28.69 o 2 6 2 765.70 751.33 26.00 o 3 6 2 498.97 524.87 33.31 o 4 6 2 524.56 531.39 31.65 o 5 6 2 133.35 133.33 64.10 o -6 7 2 5.82 12.92 21.21 o -5 7 2 585.48 562.71 63.46 o -4 7 2 514.69 524.69 35.37 o -3 7 2 216.80 211.73 27.37 o -2 7 2 705.32 707.88 29.66 o -1 7 2 2061.02 2052.53 36.23 o 0 7 2 830.17 855.62 18.61 o 1 7 2 2179.34 2127.08 47.93 o 2 7 2 579.31 574.12 36.37 o 3 7 2 262.14 242.97 24.52 o 4 7 2 560.29 640.58 44.98 o 5 7 2 557.63 648.81 107.94 o 6 7 2 4.68 12.75 33.19 o -6 8 2 0.51 8.89 22.24 o -5 8 2 115.80 132.50 98.07 o -4 8 2 44.08 37.89 21.05 o -3 8 2 715.95 742.76 41.49 o -2 8 2 914.83 944.60 36.21 o -1 8 2 267.21 282.83 20.95 o 0 8 2 3939.31 3990.32 77.53 o 1 8 2 249.14 246.07 20.15 o 2 8 2 843.07 931.39 41.41 o 3 8 2 656.57 676.38 35.27 o 4 8 2 36.40 27.31 16.48 o 5 8 2 122.67 106.01 105.48 o -5 9 2 71.72 54.41 84.42 o -4 9 2 697.73 734.54 44.70 o -3 9 2 219.48 221.43 41.52 o -2 9 2 1755.24 1790.12 63.65 o -1 9 2 2276.64 2293.45 53.55 o 0 9 2 2.38 7.29 6.07 o 1 9 2 2370.72 2363.74 55.84 o 2 9 2 1675.55 1735.28 64.02 o 3 9 2 211.55 202.55 26.51 o 4 9 2 610.79 671.16 54.85 o 5 9 2 63.90 52.43 71.91 o -5 10 2 71.11 58.58 57.41 o -4 10 2 253.07 245.23 32.88 o -3 10 2 568.26 558.30 35.40 o -2 10 2 1464.16 1541.84 63.89 o -1 10 2 1019.57 1015.14 35.76 o 0 10 2 335.60 345.60 22.73 o 1 10 2 767.56 779.52 44.29 o 2 10 2 1629.14 1631.10 65.47 o 3 10 2 505.74 506.87 34.68 o 4 10 2 225.76 206.96 133.84 o 5 10 2 43.79 31.29 49.45 o -5 11 2 95.45 85.44 85.79 o -4 11 2 273.94 233.11 40.36 o -3 11 2 437.58 438.55 33.65 o -2 11 2 164.57 190.13 64.36 o -1 11 2 410.98 394.79 27.07 o 0 11 2 2446.87 2432.30 72.90 o 1 11 2 226.74 238.12 35.47 o 2 11 2 196.59 225.72 60.45 o 3 11 2 501.76 480.74 47.81 o 4 11 2 325.80 332.27 62.45 o 5 11 2 120.27 92.55 136.85 o -4 12 2 116.86 119.70 59.02 o -3 12 2 56.16 70.22 30.28 o -2 12 2 220.22 230.40 71.05 o -1 12 2 1105.53 1104.14 39.87 o 0 12 2 218.35 248.58 88.48 o 1 12 2 1303.29 1336.89 42.53 o 2 12 2 98.16 97.19 31.73 o 3 12 2 51.50 57.58 26.15 o 4 12 2 134.06 148.15 99.56 o -4 13 2 45.95 34.64 31.62 o -3 13 2 496.93 538.72 53.58 o -2 13 2 240.80 250.95 85.21 o -1 13 2 229.72 232.64 83.30 o 0 13 2 954.12 1002.08 63.59 o 1 13 2 326.11 296.29 29.53 o 2 13 2 272.70 284.30 40.23 o 3 13 2 520.79 538.83 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