#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:24:51 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181232 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/10/2231044.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_2231044_Fobs loop_ _publ_author_name 'Guo, Hai-Chang' 'Liu, Shi-Yong' 'Wang, Xiao-Ling' _publ_section_title ; (E)-N'-(5-Bromo-2-hydroxybenzylidene)-3-methylbenzohydrazide ; _journal_coeditor_code CV5119 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1878 _journal_volume 67 _journal_year 2011 _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 112.297 _cell_angle_gamma 90.000 _cell_length_a 7.1379 _cell_length_b 27.4043 _cell_length_c 7.8591 _exptl_crystal_F_000 672.00 _reflns_d_resolution_high 0.7829 _cod_data_source_file cv5119Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 324.45 _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 105268.47 95514.63 3229.35 o 4 0 0 2005.23 1915.07 94.56 o 1 1 0 1828.65 1847.46 40.43 o 2 1 0 331.63 354.26 25.79 o 3 1 0 3413.51 3333.90 129.90 o 4 1 0 788.50 789.90 39.83 o 5 1 0 373.46 460.98 36.80 o 7 1 0 8.61 53.49 54.44 o 1 2 0 3.35 20.08 16.24 o 2 2 0 58.06 87.22 11.01 o 3 2 0 954.20 1039.34 68.77 o 4 2 0 1036.96 1122.55 46.76 o 5 2 0 247.14 235.92 43.94 o 7 2 0 8.22 -65.91 43.94 o 1 3 0 2003.06 2029.13 45.39 o 2 3 0 1793.09 1856.75 46.59 o 3 3 0 6404.85 6289.64 229.24 o 4 3 0 161.50 195.00 24.83 o 5 3 0 1194.60 1269.39 85.96 o 6 3 0 16.20 53.35 35.34 o 8 3 0 0.13 -25.32 40.66 o 0 4 0 3379.80 2942.81 112.71 o 1 4 0 86.77 64.09 10.15 o 2 4 0 326.16 258.00 18.71 o 3 4 0 10.99 36.82 10.38 o 4 4 0 186.93 192.94 37.25 o 5 4 0 218.19 170.97 43.94 o 6 4 0 65.44 46.80 46.80 o 7 4 0 58.72 47.76 45.85 o 8 4 0 0.33 19.78 46.32 o 1 5 0 4454.54 4528.67 96.50 o 2 5 0 1106.80 1061.13 30.45 o 3 5 0 4241.16 4126.56 184.31 o 4 5 0 549.24 594.10 56.35 o 5 5 0 219.32 231.68 47.76 o 6 5 0 19.51 14.20 29.63 o 7 5 0 4.64 -13.37 41.07 o 8 5 0 1.23 -59.22 59.22 o 0 6 0 10061.90 9646.18 663.83 o 1 6 0 4252.23 4345.72 115.15 o 2 6 0 1940.01 1917.26 39.93 o 3 6 0 43.41 75.54 10.32 o 4 6 0 40.32 45.27 15.00 o 5 6 0 65.75 78.31 19.70 o 6 6 0 32.96 62.25 32.95 o 7 6 0 0.59 89.78 49.67 o 8 6 0 0.88 -59.88 39.92 o 1 7 0 152.25 168.89 11.39 o 2 7 0 4214.84 4121.71 77.94 o 3 7 0 884.34 835.25 30.05 o 4 7 0 960.28 1016.64 32.54 o 5 7 0 135.76 166.39 36.77 o 6 7 0 22.94 53.71 30.00 o 7 7 0 18.91 3.82 46.80 o 8 7 0 0.17 -57.72 38.48 o 0 8 0 201.43 209.14 21.01 o 1 8 0 5093.11 5041.45 109.72 o 2 8 0 387.20 464.30 24.56 o 3 8 0 284.88 277.50 14.51 o 4 8 0 2.64 17.32 11.66 o 5 8 0 142.25 134.05 28.68 o 6 8 0 110.09 137.18 63.99 o 7 8 0 13.87 -15.28 44.89 o 8 8 0 12.14 56.35 69.73 o 1 9 0 567.32 595.38 34.14 o 2 9 0 487.58 447.80 20.78 o 3 9 0 584.13 550.77 19.40 o 4 9 0 694.48 776.21 34.19 o 5 9 0 26.12 59.93 34.86 o 6 9 0 2.61 -41.26 27.51 o 7 9 0 0.00 23.88 46.80 o 8 9 0 39.06 -47.39 42.90 o 0 10 0 4936.14 4993.40 133.31 o 1 10 0 7879.64 7646.41 163.71 o 2 10 0 599.89 621.43 25.15 o 3 10 0 55.49 39.78 8.89 o 4 10 0 87.71 58.85 29.40 o 5 10 0 586.04 655.35 37.22 o 6 10 0 18.56 3.91 30.97 o 7 10 0 200.45 254.07 57.31 o 8 10 0 3.16 -4.99 48.23 o 1 11 0 340.03 365.03 43.49 o 2 11 0 8330.87 8269.04 178.66 o 3 11 0 207.07 199.10 19.47 o 4 11 0 2312.35 2352.66 70.66 o 5 11 0 10.65 0.48 20.79 o 6 11 0 107.07 166.47 37.08 o 7 11 0 36.69 82.14 51.58 o 8 11 0 2.58 -9.86 86.44 o 0 12 0 2549.99 2889.33 84.72 o 1 12 0 17175.78 17960.89 370.95 o 2 12 0 523.74 587.17 28.08 o 3 12 0 952.75 1077.76 65.88 o 4 12 0 126.11 152.62 21.95 o 5 12 0 16.86 14.14 21.38 o 6 12 0 108.88 148.76 37.64 o 7 12 0 4.60 -58.26 45.85 o 1 13 0 395.58 459.63 23.50 o 2 13 0 1744.86 1648.56 48.70 o 3 13 0 1449.81 1410.93 46.82 o 4 13 0 866.14 812.24 38.46 o 5 13 0 534.25 490.44 35.10 o 6 13 0 8.01 54.20 34.98 o 7 13 0 9.28 -63.99 45.85 o 0 14 0 429.70 537.45 65.43 o 1 14 0 2423.46 2225.35 49.11 o 2 14 0 336.57 378.53 24.39 o 3 14 0 323.41 317.14 25.23 o 4 14 0 200.46 218.27 25.38 o 5 14 0 139.24 167.04 27.93 o 6 14 0 99.57 131.84 46.80 o 7 14 0 73.35 55.40 52.53 o 1 15 0 5.21 9.40 9.65 o 2 15 0 4233.14 4089.68 131.87 o 3 15 0 86.18 135.53 25.19 o 4 15 0 2154.55 2131.94 72.03 o 5 15 0 86.02 133.49 27.82 o 6 15 0 139.27 65.13 31.56 o 7 15 0 1.45 -36.30 50.62 o 0 16 0 235.58 331.90 52.06 o 1 16 0 2922.32 2782.90 60.51 o 2 16 0 74.15 97.35 18.50 o 3 16 0 8.46 18.37 17.11 o 4 16 0 26.37 34.68 22.09 o 5 16 0 71.12 72.88 26.31 o 6 16 0 30.16 2.14 28.32 o 7 16 0 10.84 6.69 48.71 o 1 17 0 371.38 351.45 25.95 o 2 17 0 3060.10 2872.71 89.01 o 3 17 0 345.67 375.07 29.04 o 4 17 0 779.37 726.70 47.46 o 5 17 0 1.32 14.89 25.52 o 6 17 0 0.57 12.94 29.55 o 7 17 0 23.69 44.89 57.31 o 0 18 0 1428.89 1460.90 56.45 o 1 18 0 2797.33 2802.19 76.43 o 2 18 0 225.87 219.86 24.78 o 3 18 0 219.11 240.79 26.82 o 4 18 0 1.07 5.71 23.61 o 5 18 0 50.40 40.76 32.72 o 6 18 0 11.70 -10.54 30.38 o 7 18 0 2.42 -71.64 47.76 o 1 19 0 241.13 284.36 33.48 o 2 19 0 574.34 548.44 43.94 o 3 19 0 542.34 597.24 44.42 o 4 19 0 624.52 509.79 43.16 o 5 19 0 71.11 28.55 31.32 o 6 19 0 59.32 26.71 32.26 o 7 19 0 0.00 -21.01 58.26 o 0 20 0 308.05 384.92 55.40 o 1 20 0 1515.34 1518.59 53.12 o 2 20 0 175.49 198.69 33.77 o 3 20 0 2.32 -3.86 22.28 o 4 20 0 7.30 20.86 25.49 o 5 20 0 272.26 265.59 36.54 o 6 20 0 58.79 34.41 32.99 o 1 21 0 309.24 301.77 35.33 o 2 21 0 1525.26 1471.80 55.22 o 3 21 0 814.76 927.11 48.23 o 4 21 0 566.08 639.15 43.89 o 5 21 0 148.39 161.16 34.24 o 6 21 0 39.28 47.05 39.12 o 0 22 0 2407.67 2521.59 137.54 o 1 22 0 792.32 816.66 42.14 o 2 22 0 510.94 508.42 36.59 o 3 22 0 3.08 -2.69 24.23 o 4 22 0 15.77 -24.81 30.61 o 5 22 0 78.15 56.56 32.94 o 6 22 0 12.60 -1.23 34.06 o 1 23 0 341.33 511.22 122.26 o 2 23 0 165.65 191.13 49.33 o 3 23 0 348.91 409.53 68.04 o 4 23 0 110.75 93.25 32.33 o 5 23 0 5.51 35.15 32.31 o 6 23 0 0.43 -18.33 34.90 o 0 24 0 643.00 857.72 82.14 o 1 24 0 1674.59 1753.09 82.36 o 2 24 0 109.04 124.93 57.23 o 3 24 0 399.24 372.25 37.99 o 4 24 0 40.86 10.44 30.67 o 5 24 0 0.27 -48.52 32.35 o 6 24 0 14.65 38.58 43.77 o 1 25 0 148.60 152.95 37.94 o 2 25 0 6.50 -9.89 24.85 o 3 25 0 458.64 440.51 41.45 o 4 25 0 19.20 -37.45 30.60 o 5 25 0 73.33 56.58 47.68 o 0 26 0 2407.92 2395.51 140.41 o 1 26 0 16.30 -3.84 56.35 o 2 26 0 918.19 943.90 69.73 o 3 26 0 99.38 61.50 31.64 o 4 26 0 5.68 -38.21 31.63 o 5 26 0 6.83 -3.20 36.18 o 1 27 0 374.46 378.24 49.47 o 2 27 0 32.54 65.99 39.42 o 3 27 0 809.56 837.54 65.32 o 4 27 0 7.62 -2.48 34.15 o 5 27 0 165.65 233.33 50.91 o 0 28 0 1717.64 1807.14 125.12 o 1 28 0 0.88 7.83 37.37 o 2 28 0 246.69 276.52 48.57 o 3 28 0 9.46 20.54 31.92 o 4 28 0 129.98 80.89 38.20 o 5 28 0 3.15 -53.40 41.29 o 1 29 0 189.58 175.57 44.91 o 2 29 0 3.90 -16.79 57.79 o 3 29 0 491.48 548.87 59.97 o 4 29 0 31.15 33.37 57.31 o 0 30 0 943.48 1162.41 106.02 o 1 30 0 6.59 49.16 42.29 o 2 30 0 336.54 323.91 53.98 o 3 30 0 0.14 -4.04 43.09 o 4 30 0 1.04 -29.50 44.29 o 1 31 0 136.29 141.22 46.76 o 2 31 0 42.77 -6.64 42.22 o 3 31 0 402.21 417.51 61.04 o 0 32 0 1151.19 1215.90 113.66 o 1 32 0 17.93 35.60 48.23 o 2 32 0 289.82 313.26 57.14 o 3 32 0 2.58 37.51 46.50 o 1 33 0 83.25 169.68 49.31 o 2 33 0 26.22 92.13 47.86 o 0 34 0 371.53 427.91 85.01 o 1 34 0 69.00 66.41 48.40 o 2 34 0 89.98 160.95 53.15 o -7 0 1 42.88 148.05 52.53 o -5 0 1 364.95 423.13 50.62 o -3 0 1 186.35 171.93 25.79 o -1 0 1 6945.60 6876.10 238.79 o 1 0 1 17698.62 17190.72 589.33 o 3 0 1 216.86 238.79 31.52 o 5 0 1 551.73 606.52 62.08 o -7 1 1 19.98 19.10 45.85 o -6 1 1 920.36 859.41 110.80 o -5 1 1 26.67 37.25 31.52 o -4 1 1 9252.03 9061.44 237.05 o -3 1 1 87.34 127.64 26.74 o -2 1 1 25767.96 25232.46 610.55 o -1 1 1 453.95 479.45 16.54 o 0 1 1 794.36 868.90 20.21 o 1 1 1 709.66 704.62 24.29 o 2 1 1 6999.56 6909.49 175.93 o 3 1 1 276.85 264.86 23.61 o 4 1 1 2223.95 2250.19 173.84 o 5 1 1 63.88 82.23 28.65 o 6 1 1 36.28 20.12 33.43 o 7 1 1 8.02 2.87 52.53 o -7 2 1 127.47 69.73 50.62 o -6 2 1 393.32 427.57 41.20 o -5 2 1 776.67 773.67 63.52 o -4 2 1 6282.30 6032.72 202.97 o -3 2 1 144.94 160.87 17.40 o -2 2 1 28731.34 28828.58 498.69 o -1 2 1 9470.27 9491.27 363.91 o 0 2 1 11136.49 10917.03 189.88 o 1 2 1 11061.29 10917.67 220.84 o 2 2 1 3.62 11.14 9.86 o 3 2 1 2182.67 2327.19 71.87 o 4 2 1 36.95 44.38 32.47 o 5 2 1 7.19 -31.52 24.31 o 6 2 1 40.43 -29.97 31.40 o 7 2 1 23.80 70.68 53.49 o -8 3 1 130.04 121.30 62.08 o -7 3 1 70.00 101.30 36.69 o -6 3 1 47.85 75.35 28.67 o -5 3 1 56.12 30.39 22.01 o -4 3 1 2060.00 1944.95 67.38 o -3 3 1 335.77 348.65 16.75 o -2 3 1 7969.02 7928.85 141.34 o -1 3 1 6599.97 6908.99 124.77 o 0 3 1 687.16 704.57 15.39 o 1 3 1 5774.68 5731.20 119.02 o 2 3 1 1226.74 1137.08 32.42 o 3 3 1 841.73 870.14 49.67 o 4 3 1 1325.17 1274.55 52.56 o 5 3 1 102.84 56.31 26.91 o 6 3 1 120.84 111.34 35.41 o 7 3 1 1.78 -45.85 53.49 o 8 3 1 0.51 -42.98 56.35 o -8 4 1 161.49 187.21 71.64 o -7 4 1 160.41 217.19 50.62 o -6 4 1 364.66 335.13 35.80 o -5 4 1 575.32 605.21 60.87 o -4 4 1 2291.17 2385.56 61.48 o -3 4 1 0.06 9.03 6.95 o -2 4 1 9336.61 9503.07 168.65 o -1 4 1 6075.45 6181.07 110.00 o 0 4 1 1694.12 1675.17 32.44 o 1 4 1 7683.27 7551.95 155.03 o 2 4 1 133.66 146.67 13.99 o 3 4 1 237.19 246.43 27.70 o 4 4 1 22.49 36.30 25.79 o 5 4 1 73.50 60.12 32.47 o 6 4 1 13.25 30.56 46.80 o 7 4 1 1.20 -9.55 53.49 o -8 5 1 69.32 46.80 61.13 o -7 5 1 11.66 2.87 33.27 o -6 5 1 303.26 253.48 35.34 o -5 5 1 90.21 103.29 20.00 o -4 5 1 190.76 214.20 18.02 o -3 5 1 2422.85 2442.34 52.39 o -2 5 1 1390.95 1421.06 30.48 o -1 5 1 4268.59 4207.12 76.78 o 0 5 1 669.72 697.68 20.40 o 1 5 1 4.08 9.26 4.88 o 2 5 1 2932.10 2913.08 67.08 o 3 5 1 566.30 520.90 28.67 o 4 5 1 1172.64 1169.10 64.95 o 5 5 1 96.54 111.88 29.50 o 6 5 1 41.42 34.39 51.58 o 7 5 1 0.23 -33.91 35.12 o -8 6 1 68.13 -2.87 61.13 o -7 6 1 74.31 77.69 36.03 o -6 6 1 168.90 238.26 35.48 o -5 6 1 329.94 374.37 28.38 o -4 6 1 678.54 652.34 24.26 o -3 6 1 0.06 14.55 7.21 o -2 6 1 288.17 328.33 12.29 o -1 6 1 6452.33 6260.93 112.54 o 0 6 1 2604.84 2648.77 50.31 o 1 6 1 8458.87 8374.54 172.79 o 2 6 1 1331.61 1309.70 34.91 o 3 6 1 233.54 274.09 17.93 o 4 6 1 45.83 47.76 25.79 o 5 6 1 152.70 199.03 32.58 o 6 6 1 11.21 5.97 31.65 o 7 6 1 43.17 6.37 37.80 o -8 7 1 45.68 26.74 64.95 o -7 7 1 12.97 -7.08 34.88 o -6 7 1 275.07 241.81 35.29 o -5 7 1 9.19 5.00 21.91 o -4 7 1 2412.07 2312.53 52.13 o -3 7 1 1016.14 938.40 25.17 o -2 7 1 2165.04 2201.06 65.16 o -1 7 1 1478.96 1414.26 30.28 o 0 7 1 11.67 18.88 7.66 o 1 7 1 1991.95 1998.82 46.37 o 2 7 1 320.05 291.52 13.75 o 3 7 1 2514.89 2366.92 52.77 o 4 7 1 230.34 268.61 24.31 o 5 7 1 112.84 166.20 41.07 o 6 7 1 2.55 -42.72 49.19 o 7 7 1 1.48 41.15 37.85 o -8 8 1 3.14 -24.83 70.68 o -7 8 1 26.32 -19.02 40.59 o -6 8 1 139.57 209.44 34.98 o -5 8 1 55.22 55.40 23.13 o -4 8 1 18.19 13.10 10.69 o -3 8 1 93.32 111.84 16.02 o -2 8 1 2947.48 2955.88 69.28 o -1 8 1 1533.08 1496.85 42.19 o 0 8 1 5257.44 5157.12 94.77 o 1 8 1 764.77 727.26 21.49 o 2 8 1 1043.24 1038.36 26.89 o 3 8 1 201.74 197.13 14.79 o 4 8 1 70.94 90.97 16.67 o 5 8 1 25.07 4.78 33.43 o 6 8 1 277.52 259.46 42.15 o 7 8 1 52.28 33.11 39.57 o -8 9 1 30.17 -43.94 63.04 o -7 9 1 23.56 43.20 36.94 o -6 9 1 19.36 17.03 30.28 o -5 9 1 487.64 481.26 30.58 o -4 9 1 75.04 66.90 16.44 o -3 9 1 4888.92 4776.82 91.59 o -2 9 1 665.20 597.76 34.26 o -1 9 1 2464.68 2302.29 47.31 o 0 9 1 121.63 138.60 16.16 o 1 9 1 50.09 47.89 7.43 o 2 9 1 900.43 873.12 24.19 o 3 9 1 680.53 599.45 22.61 o 4 9 1 716.88 657.59 40.25 o 5 9 1 271.26 305.65 47.76 o 6 9 1 131.01 124.71 37.41 o 7 9 1 1.54 16.49 40.52 o -8 10 1 36.30 94.56 76.41 o -7 10 1 74.57 26.33 36.68 o -6 10 1 452.30 479.76 45.55 o -5 10 1 357.19 374.33 28.80 o -4 10 1 726.61 694.02 32.00 o -3 10 1 762.67 877.41 66.05 o -2 10 1 577.86 565.18 29.33 o -1 10 1 574.21 563.42 18.34 o 0 10 1 6399.41 6168.20 113.79 o 1 10 1 2534.03 2520.70 58.64 o 2 10 1 1959.91 1947.97 43.22 o 3 10 1 1.27 13.85 10.08 o 4 10 1 11.85 19.30 20.81 o 5 10 1 44.27 121.30 39.16 o 6 10 1 77.94 36.32 38.68 o 7 10 1 16.76 -4.54 46.80 o -8 11 1 0.11 87.87 78.32 o -7 11 1 67.85 78.38 37.27 o -6 11 1 0.31 23.32 37.25 o -5 11 1 828.75 863.08 81.41 o -4 11 1 4.80 2.23 14.59 o -3 11 1 4355.72 4340.36 101.97 o -2 11 1 126.22 115.44 14.68 o -1 11 1 2917.58 2853.13 58.33 o 0 11 1 26.65 27.24 8.06 o 1 11 1 2258.28 2261.03 54.20 o 2 11 1 404.02 400.06 16.31 o 3 11 1 3488.17 3411.61 86.82 o 4 11 1 119.00 135.60 26.67 o 5 11 1 122.13 154.73 43.94 o 6 11 1 8.54 -7.24 32.79 o 7 11 1 28.88 40.28 73.07 o -8 12 1 1.60 98.38 79.28 o -7 12 1 6.04 -2.97 36.39 o -6 12 1 142.76 178.75 39.05 o -5 12 1 5.41 21.56 20.60 o -4 12 1 449.85 452.59 28.11 o -3 12 1 561.49 574.57 28.13 o -2 12 1 611.13 622.28 29.60 o -1 12 1 1569.90 1668.26 38.46 o 0 12 1 10156.94 9945.98 180.09 o 1 12 1 33.86 39.11 8.33 o 2 12 1 3760.22 3578.63 72.25 o 3 12 1 38.64 65.66 17.35 o 4 12 1 0.05 2.34 34.39 o 5 12 1 127.84 130.54 31.66 o 6 12 1 43.14 62.83 47.76 o 7 12 1 57.80 -9.34 41.20 o -8 13 1 2.54 45.85 84.05 o -7 13 1 0.21 -54.00 36.00 o -6 13 1 0.97 -13.14 24.20 o -5 13 1 478.94 485.31 40.10 o -4 13 1 28.65 9.67 17.52 o -3 13 1 4092.55 3723.94 91.69 o -2 13 1 161.98 224.03 19.84 o -1 13 1 3050.31 3001.23 62.17 o 0 13 1 413.31 475.33 26.88 o 1 13 1 16.33 21.99 9.61 o 2 13 1 0.24 19.03 13.64 o 3 13 1 1222.36 1217.97 44.39 o 4 13 1 1.58 -17.14 22.84 o 5 13 1 451.33 514.15 71.16 o 6 13 1 0.06 -6.98 36.25 o 7 13 1 14.58 33.10 88.83 o -8 14 1 8.81 -72.59 72.59 o -7 14 1 4.50 29.41 41.47 o -6 14 1 257.63 289.12 33.37 o -5 14 1 7.52 17.11 21.40 o -4 14 1 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