#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:15:43 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181022 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/02/2210272.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_2210272_Fobs loop_ _publ_author_name 'Yang, De-Suo' _publ_section_title ; N'-[1-(5-Bromo-2-hydroxyphenyl)methylidene]isonicotinohydrazide ; _journal_coeditor_code HG2091 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3792 _journal_page_last o3793 _journal_volume 62 _journal_year 2006 _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 100.448 _cell_angle_gamma 90.000 _cell_length_a 8.5626 _cell_length_b 15.8752 _cell_length_c 9.3681 _exptl_crystal_F_000 640.00 _reflns_d_resolution_high 0.7696 _cod_data_source_file hg2091Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 260.65 _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 13675.36 14320.84 625.79 o 4 0 0 948.44 820.23 40.92 o 6 0 0 455.53 501.72 31.43 o 8 0 0 1135.35 1197.19 84.81 o 1 1 0 357.69 337.77 12.54 o 2 1 0 689.12 699.88 23.36 o 3 1 0 3547.39 3575.86 112.67 o 4 1 0 754.88 781.24 27.63 o 5 1 0 2857.39 2877.37 92.95 o 6 1 0 430.94 496.04 23.93 o 7 1 0 550.58 548.93 27.52 o 8 1 0 55.96 64.71 11.77 o 9 1 0 144.28 175.31 20.70 o 10 1 0 20.22 9.21 22.48 o 0 2 0 3807.46 4094.31 179.63 o 1 2 0 1250.66 1292.29 41.24 o 2 2 0 589.69 651.95 24.07 o 3 2 0 622.31 559.01 21.88 o 4 2 0 151.50 161.53 12.09 o 5 2 0 339.10 390.89 19.33 o 6 2 0 9.93 8.21 5.91 o 7 2 0 391.86 335.00 20.71 o 8 2 0 31.06 51.11 12.81 o 9 2 0 963.10 1066.73 62.50 o 10 2 0 1.11 -4.14 28.55 o 1 3 0 4267.25 4507.09 140.41 o 2 3 0 2874.06 2967.15 93.43 o 3 3 0 4.40 1.79 2.89 o 4 3 0 7608.45 7315.17 228.73 o 5 3 0 346.19 363.34 18.36 o 6 3 0 3543.40 3578.63 126.69 o 7 3 0 359.34 375.69 24.92 o 8 3 0 223.64 312.15 52.36 o 9 3 0 51.94 47.23 15.49 o 10 3 0 0.08 11.50 22.89 o 0 4 0 4769.02 4696.15 207.11 o 1 4 0 9039.47 9104.11 282.36 o 2 4 0 4155.33 4274.17 134.02 o 3 4 0 1823.38 1897.94 61.51 o 4 4 0 45.88 36.76 5.36 o 5 4 0 3.38 0.38 4.90 o 6 4 0 2.54 7.51 7.34 o 7 4 0 200.77 228.45 17.47 o 8 4 0 237.97 251.30 23.23 o 9 4 0 331.16 320.60 27.38 o 10 4 0 203.28 175.76 33.91 o 1 5 0 884.16 919.22 30.90 o 2 5 0 1725.01 1922.86 61.78 o 3 5 0 8553.08 8926.46 278.02 o 4 5 0 18.69 14.38 4.49 o 5 5 0 2805.85 2753.99 98.62 o 6 5 0 15.44 -4.00 7.79 o 7 5 0 233.09 218.24 20.39 o 8 5 0 37.99 44.13 14.07 o 9 5 0 5.71 3.61 15.76 o 10 5 0 12.07 36.38 24.59 o 0 6 0 3521.58 3389.61 151.60 o 1 6 0 48.00 53.02 5.93 o 2 6 0 2633.71 2539.91 81.37 o 3 6 0 169.94 206.94 10.61 o 4 6 0 60.48 51.05 8.22 o 5 6 0 0.25 0.98 6.21 o 6 6 0 91.23 93.81 13.81 o 7 6 0 783.13 837.91 61.13 o 8 6 0 298.07 319.57 33.23 o 9 6 0 77.82 103.55 21.31 o 10 6 0 94.64 123.19 24.57 o 1 7 0 271.37 283.78 16.31 o 2 7 0 2675.74 2655.75 85.38 o 3 7 0 337.38 352.97 19.85 o 4 7 0 2194.23 2165.63 87.12 o 5 7 0 250.75 220.06 24.66 o 6 7 0 1461.76 1395.50 62.46 o 7 7 0 6.34 3.59 10.97 o 8 7 0 32.85 27.16 14.37 o 9 7 0 4.41 5.52 24.26 o 10 7 0 0.84 -14.32 21.67 o 0 8 0 2224.43 2298.41 105.54 o 1 8 0 6110.79 6117.13 192.20 o 2 8 0 2853.95 2938.88 94.48 o 3 8 0 569.95 573.14 22.40 o 4 8 0 6.15 10.50 9.53 o 5 8 0 46.17 26.00 10.41 o 6 8 0 14.07 8.91 10.75 o 7 8 0 188.79 163.56 27.69 o 8 8 0 1.23 -4.86 13.22 o 9 8 0 106.42 106.66 22.33 o 10 8 0 1.04 -0.15 20.41 o 1 9 0 14.74 27.39 5.85 o 2 9 0 1201.66 1155.12 40.23 o 3 9 0 350.65 388.28 20.31 o 4 9 0 1043.85 938.66 43.87 o 5 9 0 503.68 493.84 30.37 o 6 9 0 287.13 256.18 23.02 o 7 9 0 337.02 348.09 27.67 o 8 9 0 5.87 1.15 13.93 o 9 9 0 15.88 15.77 18.12 o 0 10 0 4627.15 4637.89 208.94 o 1 10 0 22.57 22.28 6.92 o 2 10 0 949.21 978.88 35.38 o 3 10 0 53.31 65.06 15.04 o 4 10 0 121.86 114.79 14.63 o 5 10 0 18.56 13.25 11.00 o 6 10 0 74.27 84.86 15.73 o 7 10 0 19.94 28.79 14.00 o 8 10 0 678.06 628.47 40.79 o 9 10 0 9.68 -0.98 18.11 o 1 11 0 74.19 101.04 11.71 o 2 11 0 347.54 317.56 29.12 o 3 11 0 1137.54 1199.83 54.41 o 4 11 0 401.61 380.74 26.50 o 5 11 0 1144.96 1117.50 57.83 o 6 11 0 135.88 156.40 19.68 o 7 11 0 290.64 273.35 25.70 o 8 11 0 58.51 78.81 21.70 o 9 11 0 7.28 3.24 19.26 o 0 12 0 12.22 8.88 11.38 o 1 12 0 2577.59 2505.26 83.53 o 2 12 0 2.66 0.39 9.68 o 3 12 0 89.29 108.40 15.19 o 4 12 0 70.12 65.51 14.06 o 5 12 0 27.60 13.56 12.80 o 6 12 0 24.26 15.07 14.29 o 7 12 0 90.68 125.64 19.94 o 8 12 0 83.50 70.13 22.82 o 1 13 0 1642.83 1505.25 65.86 o 2 13 0 149.74 192.00 26.07 o 3 13 0 37.14 30.94 13.14 o 4 13 0 405.89 392.83 29.12 o 5 13 0 55.14 76.23 16.78 o 6 13 0 246.57 269.32 25.86 o 7 13 0 39.69 62.64 18.69 o 8 13 0 142.81 130.91 27.43 o 0 14 0 238.86 258.97 29.92 o 1 14 0 3411.90 3447.39 139.14 o 2 14 0 125.98 146.88 18.03 o 3 14 0 95.22 123.96 17.66 o 4 14 0 43.56 66.38 15.71 o 5 14 0 0.33 4.54 13.79 o 6 14 0 13.16 15.78 15.30 o 7 14 0 81.65 95.14 19.81 o 8 14 0 57.11 101.79 44.76 o 1 15 0 399.14 422.90 65.25 o 2 15 0 3.49 16.76 12.91 o 3 15 0 170.34 189.81 24.20 o 4 15 0 158.73 152.46 24.77 o 5 15 0 191.32 197.43 25.13 o 6 15 0 11.14 16.42 16.18 o 7 15 0 60.34 63.79 22.67 o 0 16 0 24.06 59.07 32.01 o 1 16 0 285.66 257.58 28.87 o 2 16 0 407.67 457.84 33.19 o 3 16 0 129.75 175.46 24.05 o 4 16 0 24.94 41.91 17.41 o 5 16 0 11.27 15.64 16.10 o 6 16 0 0.59 -9.77 16.76 o 1 17 0 1.01 6.32 20.32 o 2 17 0 176.80 211.56 27.21 o 3 17 0 8.19 8.88 20.62 o 4 17 0 117.37 91.13 21.00 o 5 17 0 137.03 198.44 40.21 o 6 17 0 107.09 121.93 24.00 o 0 18 0 9.96 8.75 30.25 o 1 18 0 27.27 28.04 23.55 o 2 18 0 31.87 26.87 19.19 o 3 18 0 71.94 62.65 21.78 o 4 18 0 3.84 -2.27 17.62 o 5 18 0 2.58 4.82 17.83 o 1 19 0 12.85 22.01 37.33 o 2 19 0 23.89 11.37 23.51 o 3 19 0 104.84 86.16 24.00 o 4 19 0 100.29 180.68 37.28 o 0 20 0 56.11 -3.66 36.89 o 1 20 0 11.74 -3.47 42.15 o 2 20 0 5.25 38.91 28.74 o -7 0 1 809.41 802.18 45.00 o -5 0 1 3384.38 3351.95 184.77 o -3 0 1 5468.14 5461.79 292.91 o -1 0 1 4.62 -18.72 12.48 o 1 0 1 84.93 89.85 6.53 o 3 0 1 13412.53 13699.90 600.29 o 5 0 1 4851.46 4844.54 217.63 o 7 0 1 1054.40 1026.61 54.91 o 9 0 1 728.15 654.71 83.01 o -11 1 1 33.56 84.30 37.57 o -10 1 1 276.58 309.79 55.14 o -9 1 1 10.82 8.94 15.65 o -8 1 1 433.90 416.92 27.84 o -7 1 1 31.40 36.17 14.05 o -6 1 1 12.15 5.92 6.19 o -5 1 1 151.90 158.64 10.68 o -4 1 1 784.75 790.18 28.00 o -3 1 1 23.12 44.02 4.50 o -2 1 1 6941.73 7152.12 221.87 o -1 1 1 1261.06 1337.37 47.15 o 0 1 1 470.20 503.48 16.55 o 1 1 1 84.34 81.35 4.23 o 2 1 1 448.94 419.29 15.09 o 3 1 1 868.95 869.00 29.76 o 4 1 1 314.31 316.61 14.37 o 5 1 1 4.61 7.24 4.99 o 6 1 1 1334.63 1311.00 46.25 o 7 1 1 419.10 454.10 27.05 o 8 1 1 899.39 927.89 47.03 o 9 1 1 22.53 29.01 17.56 o 10 1 1 303.23 318.53 43.52 o -11 2 1 43.61 13.02 31.20 o -10 2 1 0.12 -9.22 25.16 o -9 2 1 7.65 -4.09 17.53 o -8 2 1 503.54 569.27 38.60 o -7 2 1 31.87 30.76 9.18 o -6 2 1 2042.55 2036.78 67.98 o -5 2 1 1174.71 1187.19 41.23 o -4 2 1 7244.84 7307.52 228.43 o -3 2 1 2013.01 2112.77 74.72 o -2 2 1 27026.58 27422.62 922.96 o -1 2 1 523.00 542.89 18.42 o 0 2 1 14761.38 15091.47 512.98 o 1 2 1 1425.23 1321.57 46.38 o 2 2 1 5530.77 5666.23 176.44 o 3 2 1 1156.46 1126.66 41.45 o 4 2 1 3420.43 3206.06 112.46 o 5 2 1 137.15 172.32 11.20 o 6 2 1 1324.85 1272.35 49.53 o 7 2 1 111.80 115.49 12.76 o 8 2 1 5.53 7.27 11.41 o 9 2 1 52.84 63.51 19.67 o 10 2 1 29.17 -0.16 42.18 o -10 3 1 34.96 30.04 30.52 o -9 3 1 208.25 206.28 54.56 o -8 3 1 75.45 92.72 13.28 o -7 3 1 393.29 407.34 30.05 o -6 3 1 72.66 85.13 9.97 o -5 3 1 47.51 73.41 7.81 o -4 3 1 658.19 644.77 23.89 o -3 3 1 5052.79 4923.81 154.30 o -2 3 1 16293.98 16958.49 524.15 o -1 3 1 16339.64 17239.45 532.72 o 0 3 1 2472.83 2560.63 80.58 o 1 3 1 16958.67 16547.16 559.53 o 2 3 1 196.63 182.67 9.42 o 3 3 1 1225.43 1135.86 37.81 o 4 3 1 862.69 865.39 33.32 o 5 3 1 1051.20 1034.86 40.47 o 6 3 1 260.37 243.31 16.65 o 7 3 1 594.61 551.37 33.82 o 8 3 1 52.14 46.35 15.63 o 9 3 1 171.12 178.59 31.93 o 10 3 1 22.43 38.82 24.54 o -10 4 1 3.64 21.70 27.81 o -9 4 1 73.98 67.30 37.30 o -8 4 1 145.09 150.64 20.37 o -7 4 1 1222.55 1188.41 48.34 o -6 4 1 404.10 456.79 46.62 o -5 4 1 57.44 81.11 8.08 o -4 4 1 563.75 524.81 20.61 o -3 4 1 60.13 76.40 8.11 o -2 4 1 3403.06 3397.02 107.12 o -1 4 1 3112.90 3147.26 108.62 o 0 4 1 2496.32 2542.27 80.36 o 1 4 1 5423.67 5478.06 208.76 o 2 4 1 3449.38 3429.89 118.15 o 3 4 1 42.93 45.27 5.82 o 4 4 1 3294.16 3229.61 103.42 o 5 4 1 4061.39 3978.82 139.69 o 6 4 1 604.70 570.39 27.80 o 7 4 1 380.80 353.71 50.87 o 8 4 1 38.70 27.35 18.08 o 9 4 1 0.70 -0.59 16.47 o 10 4 1 20.96 23.09 19.14 o -10 5 1 16.45 50.93 33.98 o -9 5 1 22.96 40.48 17.11 o -8 5 1 296.03 278.00 27.86 o -7 5 1 31.53 25.56 10.31 o -6 5 1 131.24 125.37 15.18 o -5 5 1 0.92 -5.59 4.92 o -4 5 1 2157.68 2086.53 74.66 o -3 5 1 65.80 64.47 6.57 o -2 5 1 5485.65 5702.91 178.64 o -1 5 1 678.48 662.22 23.39 o 0 5 1 13803.23 14307.65 442.97 o 1 5 1 724.65 752.33 25.74 o 2 5 1 6472.53 6472.09 220.82 o 3 5 1 979.85 1049.76 39.57 o 4 5 1 1.64 16.67 5.69 o 5 5 1 90.30 101.22 13.68 o 6 5 1 942.81 883.14 44.02 o 7 5 1 39.52 49.28 13.18 o 8 5 1 495.28 451.04 31.84 o 9 5 1 65.05 53.22 15.61 o 10 5 1 167.01 184.77 34.99 o -10 6 1 29.25 19.54 21.93 o -9 6 1 62.94 74.57 20.05 o -8 6 1 249.98 262.59 38.59 o -7 6 1 889.98 867.92 44.58 o -6 6 1 321.68 346.27 34.95 o -5 6 1 1149.70 1161.44 50.41 o -4 6 1 2340.96 2354.50 77.01 o -3 6 1 2763.99 2720.69 95.81 o -2 6 1 313.36 328.09 14.25 o -1 6 1 1353.17 1388.45 46.00 o 0 6 1 189.08 185.37 9.49 o 1 6 1 3235.33 3180.02 100.85 o 2 6 1 3579.53 3466.94 120.22 o 3 6 1 684.59 614.48 25.75 o 4 6 1 1761.13 1666.16 61.27 o 5 6 1 2197.42 2050.04 85.31 o 6 6 1 973.96 996.24 48.19 o 7 6 1 521.29 517.13 33.28 o 8 6 1 201.69 183.22 21.61 o 9 6 1 12.11 -13.44 13.75 o 10 6 1 6.05 -50.05 33.37 o -10 7 1 35.78 28.47 23.80 o -9 7 1 228.97 290.63 31.63 o -8 7 1 30.41 53.73 17.35 o -7 7 1 43.23 51.92 13.17 o -6 7 1 2.93 6.93 9.31 o -5 7 1 242.02 250.89 16.78 o -4 7 1 982.46 1034.66 41.53 o -3 7 1 5029.59 5137.12 196.96 o -2 7 1 1700.57 1658.44 54.98 o -1 7 1 4264.69 3989.04 126.30 o 0 7 1 358.94 302.65 13.70 o 1 7 1 6500.05 6559.49 205.25 o 2 7 1 2453.86 2494.01 80.14 o 3 7 1 374.25 377.60 27.27 o 4 7 1 128.74 134.49 14.20 o 5 7 1 296.11 318.98 31.29 o 6 7 1 75.22 70.31 13.80 o 7 7 1 393.60 357.63 30.16 o 8 7 1 1.10 8.79 13.60 o 9 7 1 262.67 295.45 28.26 o 10 7 1 6.79 33.28 21.87 o -10 8 1 0.16 -27.14 22.90 o -9 8 1 97.47 87.67 21.56 o -8 8 1 484.41 508.91 40.49 o -7 8 1 9.31 0.07 13.51 o -6 8 1 962.70 987.74 47.43 o -5 8 1 118.46 140.41 15.95 o -4 8 1 1200.53 1053.71 41.75 o -3 8 1 20.35 19.62 5.52 o -2 8 1 734.80 723.32 26.84 o -1 8 1 1.28 7.27 5.06 o 0 8 1 600.59 602.56 22.84 o 1 8 1 197.59 190.54 10.62 o 2 8 1 2073.66 2042.34 66.71 o 3 8 1 216.45 186.50 15.79 o 4 8 1 1801.83 1671.65 71.08 o 5 8 1 26.10 42.83 11.55 o 6 8 1 1430.21 1386.46 63.26 o 7 8 1 170.85 144.51 27.05 o 8 8 1 6.14 -5.20 13.12 o 9 8 1 16.31 -1.87 14.86 o -9 9 1 1.06 12.32 19.58 o -8 9 1 122.69 91.59 20.91 o -7 9 1 87.78 89.99 16.60 o -6 9 1 32.00 17.99 11.24 o -5 9 1 12.12 6.86 9.58 o -4 9 1 254.52 208.92 22.31 o -3 9 1 1602.20 1604.22 54.52 o -2 9 1 1877.17 1845.47 61.68 o -1 9 1 1378.41 1288.28 44.47 o 0 9 1 1931.74 1958.85 64.85 o 1 9 1 2153.84 2094.05 69.02 o 2 9 1 65.01 100.73 9.11 o 3 9 1 207.26 217.35 18.12 o 4 9 1 31.09 49.92 11.27 o 5 9 1 109.27 101.33 15.04 o 6 9 1 260.83 226.32 21.81 o 7 9 1 195.69 228.60 26.83 o 8 9 1 213.53 224.56 24.74 o 9 9 1 67.93 56.82 18.65 o -9 10 1 15.74 -9.31 35.11 o -8 10 1 25.84 43.02 19.16 o -7 10 1 395.86 402.78 38.04 o -6 10 1 54.25 63.76 14.38 o -5 10 1 913.77 841.68 60.18 o -4 10 1 991.83 960.21 47.74 o -3 10 1 2969.41 2875.31 103.02 o -2 10 1 169.33 163.92 11.63 o -1 10 1 3.91 4.10 6.50 o 0 10 1 237.17 266.88 20.09 o 1 10 1 1719.95 1630.75 55.29 o 2 10 1 460.06 543.17 34.46 o 3 10 1 2491.92 2428.87 99.17 o 4 10 1 12.93 18.41 10.85 o 5 10 1 1288.79 1291.90 59.64 o 6 10 1 236.54 194.77 21.35 o 7 10 1 74.96 67.86 16.92 o 8 10 1 3.15 -1.65 14.79 o 9 10 1 17.16 -0.91 16.84 o -9 11 1 41.73 78.68 24.02 o -8 11 1 35.28 61.61 20.08 o -7 11 1 0.67 -18.13 15.09 o -6 11 1 1.02 -7.55 12.28 o -5 11 1 9.43 26.36 11.64 o -4 11 1 5.39 9.16 10.05 o -3 11 1 330.61 347.09 27.62 o -2 11 1 1974.08 1849.55 62.54 o -1 11 1 1123.54 1053.73 38.38 o 0 11 1 2573.76 2564.82 84.46 o 1 11 1 6.40 12.43 7.12 o 2 11 1 1382.13 1286.79 69.39 o 3 11 1 125.73 160.44 32.38 o 4 11 1 176.37 174.61 18.90 o 5 11 1 1.06 -0.02 11.53 o 6 11 1 284.23 259.96 24.60 o 7 11 1 308.52 374.51 43.25 o 8 11 1 37.43 36.57 16.99 o 9 11 1 4.41 -27.22 22.48 o -9 12 1 0.16 1.56 37.57 o -8 12 1 40.56 17.61 19.62 o -7 12 1 30.72 32.02 17.97 o -6 12 1 132.25 155.51 19.49 o -5 12 1 275.58 293.41 25.98 o -4 12 1 132.62 118.87 15.85 o -3 12 1 1013.10 1041.06 48.68 o -2 12 1 20.34 7.88 9.94 o -1 12 1 56.87 58.31 11.65 o 0 12 1 209.93 234.28 15.16 o 1 12 1 793.68 741.98 38.47 o 2 12 1 725.93 743.82 39.70 o 3 12 1 405.05 425.19 28.99 o 4 12 1 707.89 658.67 38.84 o 5 12 1 11.53 21.40 17.91 o 6 12 1 302.44 394.85 38.46 o 7 12 1 1.36 16.20 19.16 o 8 12 1 23.62 11.37 19.74 o -8 13 1 14.80 29.81 31.08 o -7 13 1 31.00 36.70 18.81 o -6 13 1 8.23 -0.14 12.67 o -5 13 1 73.96 74.36 15.92 o -4 13 1 8.37 25.19 12.89 o -3 13 1 486.57 473.93 34.58 o -2 13 1 481.33 409.73 28.65 o -1 13 1 1150.45 1192.16 51.76 o 0 13 1 161.24 148.90 14.36 o 1 13 1 19.29 29.95 12.04 o 2 13 1 225.84 252.33 22.13 o 3 13 1 35.09 37.18 13.39 o 4 13 1 0.11 3.01 15.71 o 5 13 1 33.50 40.13 15.06 o 6 13 1 6.46 25.29 15.51 o 7 13 1 284.96 313.36 33.83 o 8 13 1 121.14 109.25 23.06 o -8 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