#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:19:58 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181004 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/84/2208497.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_2208497_Fobs loop_ _publ_author_name 'Yang, De-Suo' _publ_section_title ; 2,4-Dibromo-6-(4-methylpyridin-2-yliminomethyl)phenol ; _journal_coeditor_code BH2008 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1395 _journal_page_last o1396 _journal_volume 62 _journal_year 2006 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.791 _cell_angle_gamma 90.000 _cell_length_a 6.0775 _cell_length_b 14.2242 _cell_length_c 7.6761 _exptl_crystal_F_000 360.00 _reflns_d_resolution_high 0.7964 _cod_data_source_file bh2008Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 163.67 _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' 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 -14 0 223.49 242.21 20.64 o 3 -14 0 604.58 596.59 38.82 o 4 -14 0 283.45 301.07 19.25 o 1 -13 0 304.54 289.40 15.00 o 2 -13 0 252.88 251.52 14.36 o 3 -13 0 36.37 63.12 12.91 o 4 -13 0 59.99 82.61 11.31 o 5 -13 0 159.18 177.85 16.50 o 0 -12 0 996.11 1056.49 56.68 o 1 -12 0 57.09 62.12 8.21 o 2 -12 0 451.32 462.10 29.43 o 3 -12 0 484.34 450.30 31.04 o 4 -12 0 338.89 356.73 19.97 o 5 -12 0 130.56 161.76 15.70 o 1 -11 0 189.99 199.64 22.01 o 2 -11 0 454.02 466.48 28.67 o 3 -11 0 28.47 30.86 6.24 o 4 -11 0 75.31 99.29 11.06 o 5 -11 0 137.81 125.91 14.03 o 0 -10 0 3360.13 3565.62 169.27 o 1 -10 0 3276.95 3499.12 117.79 o 2 -10 0 344.21 317.12 22.62 o 3 -10 0 83.68 91.23 8.30 o 4 -10 0 135.70 140.31 12.51 o 5 -10 0 99.93 85.10 12.18 o 6 -10 0 120.08 115.00 14.30 o 1 -9 0 1045.68 1004.06 37.76 o 2 -9 0 952.84 938.23 49.81 o 3 -9 0 221.50 227.27 12.24 o 4 -9 0 98.93 93.06 13.89 o 5 -9 0 48.71 43.19 9.70 o 6 -9 0 20.24 20.94 9.34 o 0 -8 0 3557.07 3951.50 185.25 o 1 -8 0 2147.38 2117.56 103.84 o 2 -8 0 399.04 417.42 24.27 o 3 -8 0 229.47 195.42 11.52 o 4 -8 0 251.84 223.29 15.19 o 5 -8 0 160.41 144.35 13.79 o 6 -8 0 134.34 136.30 14.77 o 1 -7 0 3236.66 3516.48 168.85 o 2 -7 0 640.29 585.88 34.22 o 3 -7 0 518.29 533.58 21.74 o 4 -7 0 514.98 481.91 29.63 o 5 -7 0 61.36 65.55 11.92 o 6 -7 0 35.97 23.93 9.00 o 0 -6 0 1248.68 1354.54 66.91 o 1 -6 0 2282.57 2509.49 122.83 o 2 -6 0 3697.01 3957.02 186.84 o 3 -6 0 2338.80 2359.83 80.66 o 4 -6 0 1622.33 1587.84 59.22 o 5 -6 0 158.96 148.31 16.23 o 6 -6 0 36.98 40.37 9.80 o 7 -6 0 25.68 18.36 19.37 o 1 -5 0 939.16 1014.21 53.13 o 2 -5 0 1598.89 1722.71 79.57 o 3 -5 0 250.18 255.13 10.07 o 4 -5 0 283.78 264.22 17.19 o 5 -5 0 265.48 264.32 16.85 o 6 -5 0 85.95 87.34 11.96 o 7 -5 0 12.24 6.62 9.20 o 0 -4 0 37.87 39.94 3.96 o 1 -4 0 2090.45 2150.14 102.19 o 2 -4 0 2218.54 2208.52 74.46 o 3 -4 0 4278.49 4494.01 124.30 o 4 -4 0 2075.46 2079.03 72.79 o 5 -4 0 549.46 547.69 25.73 o 6 -4 0 17.59 16.05 13.75 o 7 -4 0 1.34 8.85 10.19 o 1 -3 0 2114.20 2158.56 106.52 o 2 -3 0 2367.59 2472.51 82.36 o 3 -3 0 842.48 855.71 25.60 o 4 -3 0 109.15 87.49 10.42 o 5 -3 0 932.42 903.28 36.71 o 6 -3 0 166.16 172.21 18.45 o 7 -3 0 6.08 6.07 17.17 o 1 -2 0 6841.87 7127.64 343.90 o 2 -2 0 1314.89 1338.38 37.13 o 3 -2 0 2459.11 2485.53 68.30 o 4 -2 0 778.49 636.71 28.18 o 5 -2 0 244.68 231.74 15.58 o 6 -2 0 352.09 360.19 21.14 o 7 -2 0 89.53 101.44 13.14 o 1 -1 0 3329.04 3329.47 152.06 o 2 -1 0 4665.11 4738.61 124.75 o 3 -1 0 100.95 109.57 14.13 o 4 -1 0 56.78 63.16 7.91 o 5 -1 0 119.45 121.23 11.71 o 6 -1 0 26.44 22.54 8.58 o 7 -1 0 6.28 7.65 9.05 o 1 0 0 4342.10 4408.27 143.96 o 2 0 0 2277.68 2159.30 59.13 o 3 0 0 359.56 366.43 12.23 o 4 0 0 12.95 16.05 8.53 o 5 0 0 152.01 136.86 11.99 o 6 0 0 104.55 113.68 12.43 o 7 0 0 218.82 202.58 17.45 o 1 1 0 3199.04 3249.83 88.09 o 2 1 0 4628.78 4484.90 124.50 o 3 1 0 86.72 85.95 5.28 o 4 1 0 55.15 74.17 11.66 o 5 1 0 120.20 116.78 11.15 o 6 1 0 27.05 32.89 9.18 o 7 1 0 6.24 9.21 9.46 o 0 2 0 167.01 171.32 6.37 o 1 2 0 6945.18 7294.44 150.10 o 2 2 0 1316.92 1302.79 37.11 o 3 2 0 2392.66 2442.08 68.30 o 4 2 0 778.38 752.00 29.01 o 5 2 0 231.20 264.18 16.34 o 6 2 0 359.31 378.04 21.09 o 7 2 0 87.73 94.77 13.33 o 1 3 0 2133.13 2221.79 46.52 o 2 3 0 2352.80 2412.94 66.88 o 3 3 0 865.13 859.81 25.83 o 4 3 0 110.97 100.68 9.60 o 5 3 0 941.68 872.83 50.85 o 6 3 0 165.81 165.73 16.16 o 7 3 0 5.74 4.15 10.09 o 0 4 0 30.37 22.16 3.07 o 1 4 0 2049.29 2109.86 44.63 o 2 4 0 2173.79 2182.86 52.23 o 3 4 0 4320.42 4633.62 124.50 o 4 4 0 2064.41 2009.74 58.20 o 5 4 0 565.97 568.94 35.51 o 6 4 0 16.31 9.44 14.71 o 7 4 0 1.30 -13.49 9.74 o 1 5 0 1014.20 1080.29 23.33 o 2 5 0 1526.90 1565.21 34.39 o 3 5 0 255.30 261.74 10.52 o 4 5 0 297.56 305.37 17.56 o 5 5 0 250.07 228.77 16.76 o 6 5 0 87.47 104.25 13.86 o 7 5 0 12.46 8.51 14.56 o 0 6 0 1263.21 1365.18 46.40 o 1 6 0 2331.71 2545.84 53.77 o 2 6 0 3721.76 3850.35 81.36 o 3 6 0 2343.69 2330.11 65.63 o 4 6 0 1596.27 1638.42 47.58 o 5 6 0 151.92 173.52 27.01 o 6 6 0 37.84 36.68 11.36 o 7 6 0 25.60 39.44 18.16 o 1 7 0 3216.60 3503.92 73.89 o 2 7 0 653.45 628.53 14.99 o 3 7 0 518.69 551.24 18.19 o 4 7 0 508.61 509.90 18.32 o 5 7 0 61.49 83.21 11.40 o 6 7 0 35.84 50.90 15.84 o 0 8 0 3512.34 3803.56 127.66 o 1 8 0 2134.79 2116.86 50.79 o 2 8 0 396.61 382.56 10.34 o 3 8 0 224.07 235.50 8.86 o 4 8 0 272.08 276.79 12.12 o 5 8 0 157.44 149.78 19.47 o 6 8 0 133.75 209.88 25.13 o 1 9 0 1048.17 1056.76 26.53 o 2 9 0 973.53 929.82 21.67 o 3 9 0 220.24 224.07 10.25 o 4 9 0 94.60 105.87 11.83 o 5 9 0 52.63 60.22 14.03 o 6 9 0 20.23 44.15 16.46 o 0 10 0 3343.09 3449.23 116.82 o 1 10 0 3255.47 3393.90 81.29 o 2 10 0 351.31 349.29 11.51 o 3 10 0 83.06 86.79 7.13 o 4 10 0 146.93 158.93 12.13 o 5 10 0 104.25 147.46 19.22 o 6 10 0 119.64 138.84 22.34 o 1 11 0 169.77 178.64 9.69 o 2 11 0 449.14 446.62 14.28 o 3 11 0 26.71 29.81 5.35 o 4 11 0 76.17 82.62 15.21 o 5 11 0 139.94 201.07 21.34 o 0 12 0 1023.68 1082.57 59.85 o 1 12 0 66.31 69.01 6.91 o 2 12 0 442.88 436.58 17.10 o 3 12 0 480.63 464.17 17.63 o 4 12 0 334.10 361.56 19.60 o 5 12 0 128.83 172.48 20.42 o 1 13 0 315.95 298.69 17.79 o 2 13 0 264.63 271.81 13.14 o 3 13 0 36.21 36.09 6.41 o 4 13 0 60.49 74.08 16.68 o 0 14 0 67.27 64.93 14.50 o 1 14 0 16.42 13.01 7.49 o 2 14 0 230.04 211.95 16.04 o 3 14 0 605.23 576.93 41.33 o 4 14 0 280.65 297.85 29.62 o 1 15 0 143.13 135.97 25.95 o 2 15 0 275.21 274.97 18.93 o 3 15 0 26.06 6.30 13.36 o 4 15 0 11.71 6.75 13.86 o 0 16 0 580.97 546.45 39.35 o 1 16 0 160.55 147.39 15.21 o 2 16 0 113.55 111.68 15.65 o 3 16 0 133.80 143.58 22.70 o 1 17 0 71.05 75.41 13.10 o 2 17 0 130.90 152.31 23.51 o 1 -17 1 29.75 33.19 14.50 o 2 -17 1 92.32 103.90 18.66 o 1 -16 1 95.95 118.01 19.38 o 2 -16 1 70.79 71.57 16.51 o -2 -15 1 90.62 87.66 14.20 o -1 -15 1 298.15 327.72 24.74 o 0 -15 1 597.53 536.54 35.42 o 1 -15 1 380.23 426.79 29.12 o 2 -15 1 65.21 80.41 11.11 o 3 -15 1 71.49 76.37 15.84 o -2 -14 1 64.33 60.02 11.63 o -1 -14 1 109.09 118.15 14.03 o 0 -14 1 58.09 58.10 11.44 o 1 -14 1 237.87 240.17 20.86 o 2 -14 1 412.32 376.44 51.61 o 3 -14 1 56.78 70.17 14.95 o 4 -14 1 11.45 38.29 13.89 o -5 -13 1 9.60 3.82 12.38 o -2 -13 1 259.76 261.56 20.70 o -1 -13 1 693.92 677.48 40.25 o 0 -13 1 1038.23 1021.74 57.23 o 1 -13 1 723.52 743.14 42.59 o 2 -13 1 169.67 153.21 12.36 o 3 -13 1 59.82 67.52 14.20 o 4 -13 1 19.43 5.44 11.21 o 5 -13 1 44.30 43.95 10.45 o -5 -12 1 24.59 27.90 12.76 o -4 -12 1 0.52 6.91 12.13 o -3 -12 1 75.27 98.99 9.79 o -2 -12 1 608.06 620.80 36.62 o -1 -12 1 91.87 87.75 11.85 o 0 -12 1 2.89 0.59 6.16 o 1 -12 1 817.23 875.87 45.55 o 2 -12 1 593.25 583.66 25.23 o 3 -12 1 253.54 247.54 14.97 o 4 -12 1 28.09 18.05 11.97 o 5 -12 1 37.96 66.10 11.63 o -6 -11 1 23.28 21.88 9.58 o -5 -11 1 158.20 193.43 16.19 o -4 -11 1 327.67 322.91 20.15 o -3 -11 1 603.12 665.71 26.84 o -2 -11 1 301.71 351.43 21.87 o -1 -11 1 831.50 849.67 32.45 o 0 -11 1 1171.56 1152.07 43.52 o 1 -11 1 365.41 384.69 16.87 o 2 -11 1 596.47 663.12 37.29 o 3 -11 1 567.47 561.99 31.29 o 4 -11 1 434.43 426.15 31.96 o 5 -11 1 54.08 69.23 11.21 o -6 -10 1 15.33 25.91 9.98 o -5 -10 1 107.53 123.08 17.86 o -4 -10 1 29.33 33.07 10.32 o -3 -10 1 187.10 178.93 12.21 o -2 -10 1 729.88 700.63 40.02 o -1 -10 1 690.94 693.23 26.58 o 0 -10 1 60.40 57.88 7.88 o 1 -10 1 674.23 664.09 26.06 o 2 -10 1 371.49 362.51 17.11 o 3 -10 1 56.99 49.67 7.17 o 4 -10 1 503.64 416.42 32.16 o 5 -10 1 234.18 245.16 18.04 o 6 -10 1 35.72 53.98 11.04 o -6 -9 1 14.88 -5.73 12.61 o -5 -9 1 244.76 264.71 17.96 o -4 -9 1 902.74 911.39 36.72 o -3 -9 1 1338.51 1348.47 49.81 o -2 -9 1 961.25 925.77 49.95 o -1 -9 1 48.43 48.12 5.21 o 0 -9 1 14.67 19.54 4.14 o 1 -9 1 292.35 274.51 15.52 o 2 -9 1 934.03 864.40 33.47 o 3 -9 1 2108.66 1998.62 72.05 o 4 -9 1 761.18 788.60 48.34 o 5 -9 1 175.26 164.77 15.03 o 6 -9 1 4.86 -0.24 7.83 o -6 -8 1 76.34 86.53 15.21 o -5 -8 1 52.83 26.54 8.82 o -4 -8 1 136.93 131.28 11.43 o -3 -8 1 78.50 73.57 8.04 o -2 -8 1 1162.95 1167.76 41.65 o -1 -8 1 1056.97 1114.51 39.53 o 0 -8 1 127.20 133.90 7.43 o 1 -8 1 455.81 418.68 25.91 o 2 -8 1 207.36 198.29 25.86 o 3 -8 1 11.84 9.49 4.61 o 4 -8 1 51.79 60.50 12.69 o 5 -8 1 419.15 414.84 22.27 o 6 -8 1 132.06 118.58 14.25 o -7 -7 1 37.59 34.31 10.64 o -6 -7 1 71.11 83.88 17.04 o -5 -7 1 75.74 80.08 10.72 o -4 -7 1 795.96 790.60 32.66 o -3 -7 1 1103.13 1160.33 42.16 o -2 -7 1 1116.43 1129.26 40.42 o -1 -7 1 2344.86 2429.41 117.65 o 0 -7 1 3215.88 3509.76 118.98 o 1 -7 1 1383.21 1393.78 69.62 o 2 -7 1 646.76 622.12 24.46 o 3 -7 1 1314.24 1340.33 48.29 o 4 -7 1 459.64 466.65 34.40 o 5 -7 1 157.89 169.86 14.45 o 6 -7 1 139.56 164.80 16.27 o -7 -6 1 15.23 26.33 9.30 o -6 -6 1 122.06 129.79 26.40 o -5 -6 1 226.77 218.12 35.73 o -4 -6 1 82.34 83.89 9.35 o -3 -6 1 441.60 446.68 19.46 o -2 -6 1 912.83 924.52 33.30 o -1 -6 1 391.92 375.19 21.56 o 0 -6 1 65.76 65.30 4.26 o 1 -6 1 1876.09 1905.41 65.52 o 2 -6 1 2257.69 2280.27 76.72 o 3 -6 1 332.69 326.04 19.41 o 4 -6 1 257.25 266.31 21.39 o 5 -6 1 342.59 312.50 18.92 o 6 -6 1 116.91 99.28 22.72 o -7 -5 1 133.58 138.63 28.66 o -6 -5 1 239.63 259.30 18.23 o -5 -5 1 98.89 85.59 10.78 o -4 -5 1 48.07 60.84 8.56 o -3 -5 1 153.29 177.26 10.82 o -2 -5 1 999.55 1031.29 36.35 o -1 -5 1 5334.65 5644.36 266.22 o 0 -5 1 8447.38 9232.08 306.13 o 1 -5 1 6144.86 6528.76 217.43 o 2 -5 1 1059.68 1095.31 38.95 o 3 -5 1 39.90 36.78 9.55 o 4 -5 1 242.50 228.65 14.66 o 5 -5 1 52.88 56.74 9.48 o 6 -5 1 223.85 235.62 17.92 o 7 -5 1 128.95 135.94 15.49 o -7 -4 1 0.96 -8.14 8.60 o -6 -4 1 59.90 53.29 10.11 o -5 -4 1 330.40 319.37 24.87 o -4 -4 1 146.41 111.30 10.22 o -3 -4 1 117.45 120.96 8.97 o -2 -4 1 2031.16 2121.65 70.47 o -1 -4 1 813.77 883.02 30.12 o 0 -4 1 646.45 626.88 22.33 o 1 -4 1 4175.48 4289.15 144.48 o 2 -4 1 2846.78 2906.51 99.41 o 3 -4 1 583.86 560.39 22.40 o 4 -4 1 20.29 14.07 5.92 o 5 -4 1 290.82 277.19 21.78 o 6 -4 1 17.66 8.99 8.30 o 7 -4 1 19.47 6.38 8.73 o -7 -3 1 80.46 62.69 11.36 o -6 -3 1 97.35 90.16 11.68 o -5 -3 1 237.69 244.54 15.79 o -4 -3 1 626.46 611.73 26.00 o -3 -3 1 857.33 847.92 24.93 o -2 -3 1 2152.09 2211.58 73.60 o -1 -3 1 7469.57 8048.64 264.51 o 0 -3 1 10566.27 11376.80 306.09 o 1 -3 1 3978.12 4148.29 137.35 o 2 -3 1 1646.27 1695.54 58.62 o 3 -3 1 1846.53 1858.00 64.50 o 4 -3 1 597.50 538.61 33.94 o 5 -3 1 212.86 192.53 34.07 o 6 -3 1 206.99 209.25 16.26 o 7 -3 1 85.63 97.55 14.11 o -7 -2 1 1.79 -3.99 7.93 o -6 -2 1 125.34 136.04 13.54 o -5 -2 1 163.16 173.66 13.34 o -4 -2 1 20.42 12.16 5.79 o -3 -2 1 361.72 332.61 15.65 o -2 -2 1 1496.98 1410.21 49.91 o -1 -2 1 2207.78 2271.64 61.50 o 0 -2 1 1049.48 1091.98 36.93 o 1 -2 1 1925.97 1969.65 65.81 o 2 -2 1 2624.11 2721.10 89.04 o 3 -2 1 597.05 570.04 18.72 o 4 -2 1 524.86 504.52 22.96 o 5 -2 1 182.55 175.12 13.57 o 6 -2 1 118.98 111.46 12.61 o 7 -2 1 15.26 0.07 16.73 o -7 -1 1 19.48 16.24 9.04 o -6 -1 1 172.44 159.15 14.11 o -5 -1 1 526.52 512.28 23.97 o -4 -1 1 1816.75 1714.44 61.82 o -3 -1 1 4206.91 4208.33 113.70 o -2 -1 1 2685.21 2567.86 70.33 o -1 -1 1 172.03 175.12 5.65 o 0 -1 1 634.53 663.95 18.52 o 1 -1 1 1876.62 1924.64 51.75 o 2 -1 1 3471.21 3574.31 119.95 o 3 -1 1 3050.71 2924.65 81.48 o 4 -1 1 2041.70 1792.99 92.91 o 5 -1 1 572.05 574.03 25.92 o 6 -1 1 10.00 19.56 8.14 o 7 -1 1 16.97 14.85 10.67 o -7 0 1 8.85 0.14 8.79 o -6 0 1 60.10 77.83 11.18 o -5 0 1 320.24 303.90 17.38 o -4 0 1 147.45 151.17 11.22 o -3 0 1 490.02 451.38 25.86 o -2 0 1 3752.43 3565.21 96.76 o -1 0 1 3529.56 3545.21 118.12 o 0 0 1 472.62 500.04 14.67 o 1 0 1 1170.10 1246.10 34.57 o 2 0 1 901.46 903.10 26.24 o 3 0 1 260.23 283.60 10.60 o 4 0 1 965.33 916.86 54.30 o 5 0 1 981.95 1016.41 47.30 o 6 0 1 291.10 329.80 19.62 o 7 0 1 18.34 31.64 14.38 o -7 1 1 20.60 17.06 9.18 o -6 1 1 173.20 148.49 19.23 o -5 1 1 527.43 508.12 24.04 o -4 1 1 1841.25 1721.28 61.75 o -3 1 1 4196.51 4103.52 140.07 o -2 1 1 2688.70 2573.36 86.48 o -1 1 1 159.10 153.51 5.60 o 0 1 1 651.77 666.49 23.72 o 1 1 1 1887.50 1856.42 51.89 o 2 1 1 3465.68 3555.65 83.71 o 3 1 1 3057.28 2969.47 81.49 o 4 1 1 2045.64 1936.64 80.44 o 5 1 1 576.04 588.19 26.56 o 6 1 1 10.88 11.49 7.73 o 7 1 1 16.81 14.42 9.50 o -7 2 1 1.81 3.43 9.50 o -6 2 1 119.01 145.51 20.83 o -5 2 1 167.35 158.44 13.34 o -4 2 1 23.76 33.00 6.69 o -3 2 1 356.20 348.41 15.44 o -2 2 1 1479.20 1447.88 34.51 o -1 2 1 2192.40 2248.50 61.35 o 0 2 1 1027.85 1060.57 50.57 o 1 2 1 1891.52 1935.20 45.86 o 2 2 1 2603.91 2576.30 62.15 o 3 2 1 613.21 608.32 18.95 o 4 2 1 537.71 530.35 34.52 o 5 2 1 179.66 172.61 13.37 o 6 2 1 111.42 120.04 12.74 o 7 2 1 16.11 23.09 10.12 o -7 3 1 76.30 84.95 13.58 o -6 3 1 106.32 102.86 13.04 o -5 3 1 244.25 226.72 20.43 o -4 3 1 615.36 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