#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/84/2218430.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_2218430_Fobs loop_ _publ_author_name 'Cai, Mingjian' 'Zhang, Mingjie' 'Hu, Yongliang' _publ_section_title ; (E)-4-[(4-Amino-5-bromopyridin-3-yl)iminomethyl]phenol ; _journal_coeditor_code HK2438 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1053 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.651 _cell_angle_gamma 90.000 _cell_length_a 4.9607 _cell_length_b 15.5864 _cell_length_c 14.9060 _exptl_crystal_F_000 584.00 _reflns_d_resolution_high 0.7604 _[local]_cod_data_source_file hk2438Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' R80305F in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 179.68 _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+1/2' '-x, -y, -z' 'x-1/2, -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 2805.83 2519.96 56.39 o 4 0 0 3964.50 4123.58 86.51 o 6 0 0 86.77 23.51 30.99 o 1 1 0 222.99 224.33 2.87 o 2 1 0 90.93 85.44 3.23 o 3 1 0 931.09 849.40 14.20 o 4 1 0 259.80 259.18 6.12 o 5 1 0 565.80 601.66 45.37 o 6 1 0 66.81 28.22 18.36 o 0 2 0 1629.11 1485.11 25.21 o 1 2 0 6037.49 5454.26 48.73 o 2 2 0 1263.82 1345.99 15.38 o 3 2 0 2706.82 2838.75 40.43 o 4 2 0 79.54 74.53 6.28 o 5 2 0 490.27 493.20 32.33 o 6 2 0 0.78 -1.14 18.54 o 1 3 0 1925.85 1999.99 22.92 o 2 3 0 3862.33 4065.19 51.34 o 3 3 0 20.05 23.12 4.65 o 4 3 0 513.01 498.78 8.87 o 5 3 0 10.24 14.79 12.27 o 6 3 0 440.69 514.30 75.36 o 0 4 0 4597.47 4571.75 57.74 o 1 4 0 9755.11 9205.67 65.32 o 2 4 0 48.09 35.80 5.94 o 3 4 0 3387.04 3439.39 52.55 o 4 4 0 461.68 474.31 13.10 o 5 4 0 50.25 48.26 17.11 o 6 4 0 5.54 16.73 23.32 o 1 5 0 810.73 773.47 9.68 o 2 5 0 2361.31 2487.16 29.13 o 3 5 0 169.33 150.48 7.48 o 4 5 0 260.94 281.53 13.60 o 5 5 0 190.39 194.83 45.50 o 6 5 0 39.51 40.85 17.28 o 0 6 0 9302.72 9089.28 171.35 o 1 6 0 975.47 1112.05 16.09 o 2 6 0 3221.33 2983.93 44.06 o 3 6 0 161.60 167.89 6.25 o 4 6 0 1315.44 1363.29 40.39 o 5 6 0 46.05 31.57 17.02 o 6 6 0 25.23 19.65 19.30 o 1 7 0 8.62 4.56 3.35 o 2 7 0 2174.39 2386.77 46.59 o 3 7 0 873.78 865.39 30.18 o 4 7 0 378.66 398.93 23.16 o 5 7 0 79.10 77.99 27.11 o 6 7 0 451.19 306.14 104.20 o 0 8 0 3864.32 3761.27 77.60 o 1 8 0 3622.87 3575.24 56.87 o 2 8 0 1600.94 1576.45 34.53 o 3 8 0 975.31 989.99 25.59 o 4 8 0 393.00 397.93 18.89 o 5 8 0 9.57 -12.78 28.22 o 1 9 0 94.97 90.19 7.79 o 2 9 0 20.34 10.35 6.95 o 3 9 0 0.29 0.65 10.02 o 4 9 0 879.35 911.29 32.61 o 5 9 0 11.07 12.17 16.88 o 0 10 0 2055.26 2041.72 97.00 o 1 10 0 7112.73 7686.86 256.05 o 2 10 0 867.31 870.33 24.53 o 3 10 0 1242.90 1316.86 32.72 o 4 10 0 186.93 196.61 37.64 o 5 10 0 128.22 146.62 35.22 o 1 11 0 227.13 214.34 17.97 o 2 11 0 10.07 7.69 9.01 o 3 11 0 103.64 128.58 21.13 o 4 11 0 368.22 328.26 69.85 o 5 11 0 165.12 165.79 36.64 o 0 12 0 5164.65 5282.55 52.53 o 1 12 0 475.82 479.93 11.76 o 2 12 0 1691.55 1667.52 37.32 o 3 12 0 20.46 17.51 10.48 o 4 12 0 315.75 293.38 65.90 o 5 12 0 2.21 -3.27 13.11 o 1 13 0 173.79 176.99 11.99 o 2 13 0 174.64 158.61 29.63 o 3 13 0 161.33 134.08 30.53 o 4 13 0 96.23 64.94 26.46 o 5 13 0 100.30 84.86 37.56 o 0 14 0 69.02 53.53 21.14 o 1 14 0 423.63 402.47 18.44 o 2 14 0 630.21 638.58 22.19 o 3 14 0 381.10 422.22 32.21 o 4 14 0 56.54 48.16 19.84 o 1 15 0 702.06 683.05 26.94 o 2 15 0 66.06 81.70 18.83 o 3 15 0 1.34 -8.94 14.63 o 4 15 0 68.90 74.16 21.70 o 0 16 0 535.16 513.23 36.11 o 1 16 0 424.19 477.76 28.06 o 2 16 0 21.40 7.74 11.87 o 3 16 0 330.02 239.99 63.23 o 4 16 0 1.10 25.35 14.82 o 1 17 0 141.11 128.03 27.61 o 2 17 0 18.54 14.70 11.58 o 3 17 0 35.63 15.42 11.07 o 0 18 0 1114.72 1129.85 60.23 o 1 18 0 242.76 174.40 51.91 o 2 18 0 587.90 636.24 25.50 o 3 18 0 14.76 -0.13 15.30 o 1 19 0 12.33 16.60 10.51 o 2 19 0 23.29 20.41 12.60 o 0 20 0 228.01 181.04 90.00 o 1 20 0 111.00 84.13 46.14 o -5 0 1 665.36 646.59 33.94 o -3 0 1 157.75 175.04 10.04 o -1 0 1 6677.87 6413.03 62.29 o 1 0 1 10356.27 10262.30 137.44 o 3 0 1 2163.78 2180.51 46.10 o 5 0 1 26.37 45.50 22.87 o -6 1 1 165.13 123.05 51.30 o -5 1 1 164.06 151.24 37.79 o -4 1 1 590.01 595.52 13.28 o -3 1 1 830.78 759.81 17.47 o -2 1 1 6556.49 6058.72 104.35 o -1 1 1 1026.33 933.91 16.64 o 1 1 1 96.47 147.22 4.34 o 2 1 1 1823.07 1886.44 22.74 o 3 1 1 1.88 1.24 2.94 o 4 1 1 107.95 119.49 6.76 o 5 1 1 42.01 20.16 13.21 o 6 1 1 73.77 72.41 25.17 o -6 2 1 57.19 48.88 20.50 o -5 2 1 168.80 122.07 26.56 o -4 2 1 15.23 10.68 3.81 o -3 2 1 110.41 106.09 7.99 o -2 2 1 1357.60 1438.24 15.12 o -1 2 1 1624.87 1654.36 22.40 o 0 2 1 55.97 96.81 2.74 o 1 2 1 17812.61 18027.16 279.01 o 2 2 1 6590.73 6674.26 118.91 o 3 2 1 1649.68 1614.93 27.69 o 4 2 1 976.19 1011.05 20.98 o 5 2 1 437.11 456.61 28.99 o 6 2 1 387.17 293.22 88.43 o -6 3 1 375.29 263.35 79.56 o -5 3 1 280.39 297.31 27.97 o -4 3 1 51.13 59.47 9.60 o -3 3 1 5524.35 5669.85 84.73 o -2 3 1 216.22 246.45 5.12 o -1 3 1 6294.22 5976.58 48.50 o 0 3 1 6158.51 6218.38 62.09 o 1 3 1 9649.03 9424.70 115.06 o 2 3 1 275.65 290.24 4.86 o 3 3 1 60.74 50.30 5.41 o 4 3 1 54.89 46.42 10.37 o 5 3 1 0.08 18.26 10.50 o 6 3 1 56.81 28.61 15.92 o -6 4 1 102.68 51.94 22.88 o -5 4 1 21.27 16.18 10.51 o -4 4 1 78.60 67.84 11.18 o -3 4 1 27.76 27.45 5.32 o -2 4 1 338.24 332.23 8.05 o -1 4 1 14.44 7.14 2.67 o 0 4 1 2399.91 2178.12 16.09 o 1 4 1 4867.88 4837.05 55.98 o 2 4 1 35.95 39.19 5.60 o 3 4 1 93.69 84.18 5.51 o 4 4 1 1149.05 1210.85 35.23 o 5 4 1 363.12 407.24 38.29 o 6 4 1 3.46 -5.46 22.22 o -6 5 1 280.11 221.80 64.84 o -5 5 1 374.04 334.53 85.12 o -4 5 1 701.10 746.29 18.48 o -3 5 1 1738.42 1903.05 38.11 o -2 5 1 4041.69 3763.14 64.62 o -1 5 1 2679.94 2690.38 35.06 o 0 5 1 3368.26 3078.38 38.57 o 1 5 1 1515.77 1495.37 22.50 o 2 5 1 1661.31 1642.84 34.24 o 3 5 1 41.49 41.69 7.14 o 4 5 1 44.33 47.17 12.14 o 5 5 1 46.25 20.07 13.88 o 6 5 1 52.99 27.56 23.22 o -6 6 1 118.60 63.22 32.04 o -5 6 1 279.24 267.14 34.78 o -4 6 1 113.24 102.35 15.58 o -3 6 1 26.71 33.67 5.56 o -2 6 1 749.71 877.49 20.75 o -1 6 1 2573.36 2670.24 34.83 o 0 6 1 1819.95 1994.89 31.56 o 1 6 1 3130.36 3075.88 51.49 o 2 6 1 312.01 359.78 10.15 o 3 6 1 1047.31 1045.99 25.30 o 4 6 1 158.96 161.73 10.47 o 5 6 1 831.03 803.53 36.76 o 6 6 1 121.91 70.38 41.23 o -6 7 1 21.24 28.16 19.21 o -5 7 1 290.19 235.60 53.80 o -4 7 1 716.87 761.17 25.16 o -3 7 1 241.78 245.85 8.77 o -2 7 1 1875.45 1728.54 32.21 o -1 7 1 2318.59 2435.00 24.46 o 0 7 1 5086.38 5037.37 73.68 o 1 7 1 108.91 144.76 5.37 o 2 7 1 1907.41 1908.21 35.19 o 3 7 1 271.60 293.09 10.94 o 4 7 1 199.81 194.51 40.56 o 5 7 1 53.81 34.23 24.34 o 6 7 1 0.17 12.04 17.92 o -6 8 1 1.57 11.15 27.47 o -5 8 1 333.71 334.49 39.61 o -4 8 1 208.28 206.02 18.64 o -3 8 1 0.93 5.68 6.79 o -2 8 1 1260.18 1279.04 24.65 o -1 8 1 409.87 574.93 12.81 o 0 8 1 2964.80 3024.20 63.37 o 1 8 1 569.65 507.97 8.48 o 2 8 1 2819.80 2826.16 56.35 o 3 8 1 1004.16 1052.59 22.68 o 4 8 1 346.58 358.50 25.29 o 5 8 1 171.74 127.44 49.84 o -5 9 1 681.87 746.60 39.14 o -4 9 1 66.07 59.38 13.52 o -3 9 1 1979.41 2069.01 44.29 o -2 9 1 559.23 550.77 18.35 o -1 9 1 10121.12 9833.31 158.20 o 0 9 1 206.07 212.52 7.47 o 1 9 1 1670.29 1640.25 27.23 o 2 9 1 131.69 135.53 23.67 o 3 9 1 148.89 158.39 13.69 o 4 9 1 10.36 -2.14 18.38 o 5 9 1 53.50 14.83 23.35 o -5 10 1 1.17 12.71 14.12 o -4 10 1 63.35 51.27 12.98 o -3 10 1 32.53 28.47 11.51 o -2 10 1 404.64 396.17 16.27 o -1 10 1 57.06 50.41 8.91 o 0 10 1 770.46 781.88 22.22 o 1 10 1 204.57 197.24 6.90 o 2 10 1 4480.80 4504.26 99.46 o 3 10 1 37.81 33.78 13.26 o 4 10 1 416.19 418.07 33.02 o 5 10 1 137.96 87.46 40.12 o -5 11 1 19.84 47.14 16.27 o -4 11 1 169.38 171.88 42.36 o -3 11 1 811.37 765.53 42.47 o -2 11 1 966.84 968.54 33.43 o -1 11 1 251.29 233.78 9.74 o 0 11 1 147.43 127.87 19.72 o 1 11 1 2474.40 2493.14 48.41 o 2 11 1 693.32 656.18 20.70 o 3 11 1 334.88 331.24 28.13 o 4 11 1 12.31 16.84 15.59 o 5 11 1 9.09 0.06 23.67 o -5 12 1 55.32 73.23 17.79 o -4 12 1 146.48 87.67 24.68 o -3 12 1 61.40 50.84 15.56 o -2 12 1 41.77 34.23 6.11 o -1 12 1 492.53 485.02 14.72 o 0 12 1 22.55 15.39 6.54 o 1 12 1 4172.44 4181.73 42.37 o 2 12 1 811.70 800.68 22.70 o 3 12 1 605.37 647.24 20.40 o 4 12 1 10.85 21.38 12.68 o 5 12 1 260.15 220.79 69.90 o -5 13 1 0.36 19.32 7.13 o -4 13 1 1669.84 1828.27 106.66 o -3 13 1 5.38 8.24 10.99 o -2 13 1 1706.10 1721.04 35.83 o -1 13 1 1.82 0.97 8.35 o 0 13 1 5776.98 5706.77 92.00 o 1 13 1 200.88 196.56 11.76 o 2 13 1 173.14 168.55 28.74 o 3 13 1 3.50 2.66 10.61 o 4 13 1 91.81 52.34 20.05 o -4 14 1 21.22 32.35 16.81 o -3 14 1 21.78 13.65 8.59 o -2 14 1 113.03 109.05 19.13 o -1 14 1 58.27 57.08 10.51 o 0 14 1 672.99 640.79 17.21 o 1 14 1 445.09 441.47 15.50 o 2 14 1 761.81 782.28 25.63 o 3 14 1 312.40 285.39 48.64 o 4 14 1 54.42 33.48 17.44 o -4 15 1 101.46 73.58 29.82 o -3 15 1 1161.22 1251.27 43.67 o -2 15 1 73.47 43.99 10.90 o -1 15 1 1223.90 1199.32 39.04 o 0 15 1 204.11 181.14 29.28 o 1 15 1 2312.87 2306.14 54.57 o 2 15 1 205.60 180.83 36.04 o 3 15 1 39.79 27.33 13.22 o 4 15 1 1.04 11.03 13.41 o -4 16 1 0.66 4.49 16.16 o -3 16 1 35.06 30.07 12.69 o -2 16 1 130.52 109.00 29.17 o -1 16 1 24.31 29.17 9.67 o 0 16 1 447.32 422.09 17.08 o 1 16 1 658.55 594.73 22.38 o 2 16 1 763.60 755.83 22.15 o 3 16 1 3.70 11.26 10.55 o 4 16 1 209.53 125.92 73.59 o -3 17 1 272.20 222.94 57.13 o -2 17 1 148.76 138.79 28.79 o -1 17 1 761.88 737.44 24.63 o 0 17 1 427.30 442.14 21.51 o 1 17 1 239.96 222.57 42.71 o 2 17 1 227.11 183.44 47.49 o 3 17 1 35.69 29.43 12.72 o -3 18 1 11.32 30.98 14.01 o -2 18 1 33.36 44.05 16.20 o -1 18 1 62.18 44.81 15.44 o 0 18 1 19.20 15.47 12.40 o 1 18 1 308.56 266.51 34.36 o 2 18 1 69.06 51.30 17.70 o 3 18 1 215.21 171.47 57.09 o -2 19 1 361.60 267.08 80.15 o -1 19 1 11.64 24.23 15.08 o 0 19 1 1292.05 1379.92 38.25 o 1 19 1 180.99 112.64 31.58 o 2 19 1 154.80 111.74 32.63 o -1 20 1 83.85 75.67 29.10 o 0 20 1 206.00 144.43 76.96 o 1 20 1 317.08 258.79 93.54 o -6 0 2 794.51 758.62 75.59 o -4 0 2 3366.22 3630.55 71.93 o -2 0 2 7831.61 7498.73 185.07 o 0 0 2 99.77 143.12 4.80 o 2 0 2 338.69 331.47 7.00 o 4 0 2 257.61 235.60 27.15 o 6 0 2 16.81 13.34 15.19 o -6 1 2 13.87 16.02 14.00 o -5 1 2 75.58 58.86 23.34 o -4 1 2 224.50 236.66 12.74 o -3 1 2 1261.66 1201.15 26.40 o -2 1 2 814.64 859.55 13.55 o -1 1 2 6376.34 6269.45 66.99 o 0 1 2 122.36 99.44 2.23 o 1 1 2 15833.42 15390.24 146.35 o 2 1 2 4747.52 4777.40 56.96 o 3 1 2 3716.80 3917.52 65.71 o 4 1 2 236.60 222.66 14.11 o 5 1 2 291.31 299.81 26.44 o 6 1 2 31.05 22.85 17.60 o -6 2 2 276.62 198.44 61.55 o -5 2 2 57.23 59.02 15.24 o -4 2 2 404.15 374.30 9.75 o -3 2 2 4922.41 4937.64 66.88 o -2 2 2 2386.45 2410.26 32.27 o -1 2 2 1337.75 1169.45 14.34 o 0 2 2 2452.88 2507.60 27.71 o 2 2 2 28.14 12.17 4.01 o 3 2 2 526.18 562.35 16.03 o 4 2 2 90.87 76.90 13.87 o 5 2 2 8.05 1.71 13.66 o 6 2 2 3.21 10.89 14.06 o -6 3 2 0.79 1.16 21.08 o -5 3 2 138.97 105.65 24.19 o -4 3 2 633.56 668.15 18.89 o -3 3 2 4.24 3.21 4.85 o -2 3 2 8042.14 8054.60 108.45 o -1 3 2 2869.67 2951.82 22.14 o 0 3 2 14473.37 13759.00 107.10 o 1 3 2 3843.31 4141.11 43.69 o 2 3 2 4519.02 4186.44 84.03 o 3 3 2 38.23 44.91 7.06 o 4 3 2 1033.52 1065.16 47.03 o 5 3 2 5.73 12.28 9.66 o 6 3 2 46.07 21.92 20.14 o -6 4 2 114.33 84.21 29.47 o -5 4 2 279.20 306.04 25.64 o -4 4 2 153.50 152.44 10.80 o -3 4 2 1352.33 1230.66 24.68 o -2 4 2 850.02 825.95 13.53 o -1 4 2 2107.17 1936.39 16.25 o 0 4 2 370.09 335.25 4.49 o 1 4 2 437.34 478.36 5.88 o 2 4 2 465.21 497.95 6.18 o 3 4 2 566.03 567.59 8.52 o 4 4 2 21.47 18.72 8.83 o 5 4 2 20.04 18.72 18.42 o 6 4 2 42.21 4.92 21.06 o -6 5 2 41.16 18.68 23.19 o -5 5 2 503.69 459.15 28.16 o -4 5 2 26.51 25.13 9.46 o -3 5 2 269.39 259.53 9.83 o -2 5 2 1776.15 1716.57 43.86 o -1 5 2 37.84 66.86 4.02 o 0 5 2 856.01 837.68 7.21 o 1 5 2 2161.33 1977.51 27.75 o 2 5 2 1505.13 1446.39 21.82 o 3 5 2 4303.73 4693.63 109.82 o 4 5 2 527.38 591.07 33.44 o 5 5 2 268.07 214.74 55.90 o 6 5 2 177.27 109.01 40.65 o -6 6 2 43.45 37.76 20.54 o -5 6 2 91.56 68.99 23.15 o -4 6 2 584.30 608.97 15.66 o -3 6 2 100.45 111.71 8.36 o -2 6 2 3202.79 3081.07 38.51 o -1 6 2 1301.34 1432.84 25.80 o 0 6 2 5870.58 6017.92 62.29 o 1 6 2 15.47 20.03 3.72 o 2 6 2 72.86 73.37 8.76 o 3 6 2 154.78 178.21 7.86 o 4 6 2 88.99 83.58 14.80 o 5 6 2 0.32 -8.57 21.89 o 6 6 2 263.24 192.61 56.75 o -6 7 2 153.11 67.73 37.52 o -5 7 2 148.17 125.90 36.98 o -4 7 2 132.81 100.18 14.54 o -3 7 2 852.79 844.53 20.44 o -2 7 2 116.57 100.44 5.51 o -1 7 2 4784.69 4337.29 49.11 o 0 7 2 1680.81 1804.07 22.79 o 1 7 2 7488.76 7316.80 114.39 o 2 7 2 2145.96 2255.25 40.97 o 3 7 2 1468.17 1520.45 38.51 o 4 7 2 44.97 47.77 16.43 o 5 7 2 445.77 483.85 46.58 o 6 7 2 70.35 42.36 63.21 o -6 8 2 248.46 170.35 104.33 o -5 8 2 235.47 258.65 34.20 o -4 8 2 135.88 135.11 28.66 o -3 8 2 1877.91 1867.07 32.01 o -2 8 2 1507.68 1583.85 37.41 o -1 8 2 48.33 28.40 5.30 o 0 8 2 87.66 76.68 11.47 o 1 8 2 345.19 329.92 9.08 o 2 8 2 0.89 5.22 6.13 o 3 8 2 2.45 6.01 5.70 o 4 8 2 12.54 15.45 11.15 o 5 8 2 2.56 -0.13 23.21 o -5 9 2 111.37 80.00 27.98 o -4 9 2 518.95 584.01 51.13 o -3 9 2 31.74 24.57 9.19 o -2 9 2 1799.55 1869.29 43.78 o -1 9 2 685.00 747.42 14.02 o 0 9 2 5762.15 5568.91 90.88 o 1 9 2 50.09 42.43 8.29 o 2 9 2 3223.47 3105.08 73.24 o 3 9 2 55.18 79.24 16.75 o 4 9 2 381.86 424.24 36.28 o 5 9 2 66.91 39.00 22.59 o -5 10 2 321.50 332.32 39.11 o -4 10 2 67.97 55.47 19.63 o -3 10 2 2538.23 2511.80 46.53 o -2 10 2 85.60 88.62 7.19 o -1 10 2 463.12 415.34 9.82 o 0 10 2 65.20 56.08 9.34 o 1 10 2 690.39 712.27 18.48 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