#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/23/2222328.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_2222328_Fobs loop_ _publ_author_name 'Cao, Guo-Biao' 'Lu, Xu-Hui' _publ_section_title ; (E)-N'-(3,5-Dibromo-2-hydroxybenzylidene)-2-methoxybenzohydrazide ; _journal_coeditor_code HB5004 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1587 _journal_volume 65 _journal_year 2009 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.476 _cell_angle_gamma 90.000 _cell_length_a 10.8861 _cell_length_b 12.9559 _cell_length_c 10.9647 _exptl_crystal_F_000 840.00 _reflns_d_resolution_high 0.7830 _[local]_cod_data_source_file hb5004Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P1 in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 322.78 _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, z+1/2' 'x+1/2, y+1/2, 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 3 1 -13 340.46 299.45 64.00 o 5 1 -13 231.16 262.69 50.27 o 4 2 -13 166.55 138.27 61.63 o 6 2 -13 48.04 57.87 44.39 o 5 3 -13 380.17 289.18 72.69 o 4 0 -12 696.53 992.37 101.92 o 6 0 -12 704.24 586.26 87.70 o 8 0 -12 613.12 680.28 97.18 o 3 1 -12 137.76 138.02 36.03 o 5 1 -12 129.19 101.87 39.94 o 7 1 -12 40.98 96.11 46.22 o 4 2 -12 136.70 108.20 38.24 o 6 2 -12 2.40 3.92 36.77 o 8 2 -12 25.74 53.75 46.23 o 5 3 -12 287.59 288.52 47.57 o 7 3 -12 286.31 340.15 58.07 o 6 4 -12 208.83 169.11 49.08 o 7 5 -12 69.33 59.26 64.00 o 3 1 -11 1120.25 1068.60 103.90 o 5 1 -11 660.45 635.78 60.84 o 7 1 -11 114.95 186.99 46.21 o 9 1 -11 40.98 16.69 44.66 o 2 2 -11 674.15 467.74 64.00 o 4 2 -11 104.72 95.19 33.40 o 6 2 -11 93.81 69.41 37.88 o 8 2 -11 314.45 337.36 52.37 o 3 3 -11 104.59 86.31 32.51 o 5 3 -11 892.04 781.41 63.75 o 7 3 -11 331.27 439.58 54.77 o 9 3 -11 152.00 149.25 49.25 o 4 4 -11 342.08 483.81 51.66 o 6 4 -11 414.62 423.33 51.32 o 8 4 -11 253.02 257.60 53.25 o 5 5 -11 286.66 314.65 49.25 o 7 5 -11 8.59 -20.81 39.81 o 6 6 -11 63.68 112.03 45.31 o 8 6 -11 69.15 20.54 71.90 o 7 7 -11 340.17 213.33 83.75 o 2 0 -10 640.41 665.27 69.53 o 4 0 -10 1721.35 1629.19 123.26 o 6 0 -10 1135.82 1228.61 112.98 o 8 0 -10 1363.09 1369.25 123.26 o 10 0 -10 245.55 283.65 78.22 o 1 1 -10 569.22 620.26 44.85 o 3 1 -10 531.75 529.84 45.25 o 5 1 -10 1484.87 1657.49 92.70 o 7 1 -10 446.70 489.44 55.23 o 9 1 -10 424.91 464.75 55.54 o 2 2 -10 4362.26 4255.20 183.53 o 4 2 -10 739.84 856.60 60.31 o 6 2 -10 169.97 121.41 38.25 o 8 2 -10 247.65 222.58 45.53 o 10 2 -10 48.05 89.16 46.92 o 3 3 -10 811.95 699.79 54.11 o 5 3 -10 235.16 363.04 43.64 o 7 3 -10 74.88 110.70 44.25 o 9 3 -10 109.47 135.40 46.21 o 4 4 -10 493.08 750.50 58.07 o 6 4 -10 974.29 1090.67 75.42 o 8 4 -10 349.89 376.97 52.53 o 10 4 -10 23.90 8.80 41.24 o 5 5 -10 648.85 650.81 57.97 o 7 5 -10 102.66 115.77 42.19 o 9 5 -10 74.57 69.69 47.01 o 4 6 -10 144.89 218.07 60.05 o 6 6 -10 44.28 43.88 49.38 o 8 6 -10 20.89 51.64 43.83 o 5 7 -10 78.05 112.98 64.79 o 7 7 -10 190.71 179.75 49.53 o 6 8 -10 383.47 488.28 93.23 o 8 8 -10 56.67 33.97 78.22 o 7 9 -10 168.86 155.65 81.38 o 1 1 -9 3669.34 4047.45 165.59 o 3 1 -9 1553.81 1481.20 78.21 o 5 1 -9 1176.01 1207.32 72.06 o 7 1 -9 214.60 245.37 40.12 o 9 1 -9 80.07 32.71 35.14 o 11 1 -9 27.33 34.51 43.23 o 0 2 -9 551.90 542.01 52.15 o 2 2 -9 747.38 1042.34 59.78 o 4 2 -9 526.81 430.20 42.42 o 6 2 -9 440.30 534.31 51.39 o 8 2 -9 218.88 234.65 42.28 o 10 2 -9 102.14 78.41 39.65 o 1 3 -9 185.34 263.89 40.30 o 3 3 -9 103.85 267.39 33.71 o 5 3 -9 2711.91 2791.34 130.81 o 7 3 -9 888.96 842.24 62.87 o 9 3 -9 607.22 621.74 95.21 o 11 3 -9 117.64 142.85 45.51 o 2 4 -9 2057.98 1953.92 138.27 o 4 4 -9 137.79 79.41 30.91 o 6 4 -9 199.46 162.20 37.19 o 8 4 -9 445.95 459.29 53.63 o 10 4 -9 45.02 83.22 41.95 o 3 5 -9 2639.97 2920.22 182.51 o 5 5 -9 919.88 910.62 65.25 o 7 5 -9 57.28 40.01 43.06 o 9 5 -9 51.14 56.45 52.54 o 4 6 -9 702.93 813.81 88.49 o 6 6 -9 344.69 338.95 46.51 o 8 6 -9 118.73 97.78 43.41 o 10 6 -9 129.79 130.82 46.66 o 5 7 -9 775.80 767.19 94.02 o 7 7 -9 766.73 894.72 146.96 o 9 7 -9 267.79 332.27 54.37 o 6 8 -9 1446.32 1340.01 135.90 o 8 8 -9 894.42 883.33 116.14 o 5 9 -9 212.91 199.11 70.32 o 7 9 -9 262.34 405.32 89.28 o 6 10 -9 58.37 133.53 75.85 o 0 0 -8 2105.68 1927.85 127.21 o 2 0 -8 415.43 295.50 44.25 o 4 0 -8 877.87 872.27 80.59 o 6 0 -8 2832.91 2947.08 192.78 o 8 0 -8 2390.59 2243.10 161.18 o 10 0 -8 899.50 969.45 104.29 o 12 0 -8 50.67 57.68 60.05 o 1 1 -8 1460.77 1445.73 68.98 o 3 1 -8 1651.60 1685.85 82.69 o 5 1 -8 1349.29 1265.48 74.51 o 7 1 -8 931.11 870.07 63.10 o 9 1 -8 299.23 275.95 44.04 o 11 1 -8 302.93 336.17 73.48 o 0 2 -8 4142.06 4128.28 237.03 o 2 2 -8 7804.16 8168.08 325.15 o 4 2 -8 3515.51 3309.42 157.23 o 6 2 -8 1603.79 1649.05 87.93 o 8 2 -8 49.13 64.53 35.45 o 10 2 -8 101.77 103.16 39.38 o 12 2 -8 131.55 108.55 49.69 o 1 3 -8 2046.76 1416.65 112.98 o 3 3 -8 3870.83 3415.06 151.90 o 5 3 -8 957.99 892.07 60.52 o 7 3 -8 241.59 222.10 38.44 o 9 3 -8 129.00 124.69 38.27 o 11 3 -8 86.77 79.61 45.00 o 2 4 -8 1052.02 1159.08 89.28 o 4 4 -8 1529.66 1313.98 76.24 o 6 4 -8 2296.06 2309.31 113.41 o 8 4 -8 1062.08 1070.18 53.75 o 10 4 -8 349.95 336.66 51.40 o 1 5 -8 394.38 341.32 47.41 o 3 5 -8 98.18 66.37 38.71 o 5 5 -8 714.26 695.46 53.18 o 7 5 -8 278.08 327.16 44.54 o 9 5 -8 384.87 427.43 38.50 o 11 5 -8 94.19 60.72 41.96 o -6 6 -8 281.20 137.48 70.32 o 2 6 -8 2582.34 2485.66 165.13 o 4 6 -8 934.01 925.21 94.02 o 6 6 -8 119.55 104.45 35.29 o 8 6 -8 122.47 132.67 29.79 o 10 6 -8 120.08 116.36 34.08 o 3 7 -8 1396.10 1658.42 122.47 o 5 7 -8 423.38 555.44 75.85 o 7 7 -8 135.66 166.17 42.13 o 9 7 -8 95.70 77.89 32.11 o -6 8 -8 507.57 583.89 97.97 o 4 8 -8 1682.38 1533.59 130.37 o 6 8 -8 102.38 43.46 59.26 o 8 8 -8 221.35 250.14 46.23 o 10 8 -8 11.36 -6.96 35.06 o -7 9 -8 334.78 364.24 99.55 o 5 9 -8 1457.23 1788.79 143.01 o 7 9 -8 457.82 478.01 90.86 o 9 9 -8 11.22 1.98 43.09 o -6 10 -8 114.29 309.72 97.97 o 6 10 -8 350.18 308.93 82.96 o 8 10 -8 68.40 21.33 70.32 o 7 11 -8 503.36 493.81 101.92 o -1 1 -7 4821.75 4697.16 266.26 o 1 1 -7 4737.66 3920.75 165.19 o 3 1 -7 5652.45 6231.97 246.66 o 5 1 -7 2851.03 2744.38 126.52 o 7 1 -7 672.86 676.69 35.37 o 9 1 -7 25.27 -11.31 31.47 o 11 1 -7 0.92 -26.86 37.99 o 0 2 -7 381.02 448.78 42.67 o 2 2 -7 1755.40 1959.16 89.93 o 4 2 -7 148.78 264.19 35.55 o 6 2 -7 628.95 693.97 51.12 o 8 2 -7 243.45 247.05 32.72 o 10 2 -7 304.82 249.31 43.17 o 12 2 -7 18.25 -40.85 37.38 o -1 3 -7 5944.78 5676.88 319.20 o 1 3 -7 2242.27 2341.86 142.22 o 3 3 -7 1685.11 1710.51 82.39 o 5 3 -7 1195.44 1288.99 70.07 o 7 3 -7 2213.66 1992.21 74.97 o 9 3 -7 358.16 345.37 31.68 o 11 3 -7 180.43 237.34 48.60 o -6 4 -7 1147.66 624.97 83.75 o 0 4 -7 3455.88 4158.31 218.07 o 2 4 -7 948.44 974.54 55.84 o 4 4 -7 1593.13 1728.18 86.28 o 6 4 -7 1015.65 997.00 45.71 o 8 4 -7 1473.47 1569.75 64.67 o 10 4 -7 258.93 270.46 36.19 o 12 4 -7 42.08 -19.00 45.43 o -5 5 -7 1832.45 865.16 106.66 o 1 5 -7 9404.59 8010.05 473.27 o 3 5 -7 6058.08 5917.80 246.10 o 5 5 -7 2997.56 2970.82 134.73 o 7 5 -7 841.35 884.59 45.23 o 9 5 -7 54.24 45.26 25.79 o 11 5 -7 96.64 80.30 33.22 o -6 6 -7 838.86 737.17 98.76 o -4 6 -7 881.75 817.76 94.02 o 2 6 -7 6547.05 6144.62 361.08 o 4 6 -7 2897.84 2909.44 130.99 o 6 6 -7 1126.61 1160.74 52.63 o 8 6 -7 193.83 227.57 31.35 o 10 6 -7 223.87 228.55 34.38 o -7 7 -7 1478.44 1072.96 128.79 o -5 7 -7 603.41 663.69 86.12 o 3 7 -7 368.16 454.31 60.84 o 5 7 -7 1655.97 1765.09 132.74 o 7 7 -7 1542.88 1562.30 67.33 o 9 7 -7 649.30 607.50 44.51 o 11 7 -7 106.16 67.06 52.35 o -8 8 -7 38.40 -44.25 76.64 o -6 8 -7 1444.93 1857.53 161.97 o -4 8 -7 1978.27 2104.04 165.13 o 2 8 -7 789.05 750.60 77.43 o 4 8 -7 146.46 150.91 52.15 o 6 8 -7 1142.46 1076.91 111.40 o 8 8 -7 592.30 549.29 42.52 o 10 8 -7 425.19 408.70 101.07 o -7 9 -7 472.82 517.52 105.08 o -5 9 -7 222.66 248.09 73.48 o 3 9 -7 1862.33 2032.14 146.17 o 5 9 -7 1269.70 1364.51 122.47 o 7 9 -7 429.09 517.69 53.91 o 9 9 -7 171.94 197.29 79.01 o -6 10 -7 247.07 429.82 91.65 o -4 10 -7 26.61 95.60 70.32 o 4 10 -7 1960.11 1739.01 144.59 o 6 10 -7 372.56 411.64 81.38 o 8 10 -7 7.73 -10.00 39.31 o -5 11 -7 1020.87 1184.36 134.32 o 5 11 -7 184.75 188.83 69.53 o 7 11 -7 328.60 382.41 82.96 o -4 12 -7 739.99 888.07 116.14 o 6 12 -7 591.63 550.70 98.76 o 0 0 -6 12276.27 15630.59 846.20 o 2 0 -6 3093.98 2918.64 175.40 o 4 0 -6 1357.19 1374.78 94.81 o 6 0 -6 2648.21 2457.86 94.24 o 8 0 -6 2776.45 2799.33 180.93 o 10 0 -6 1595.96 1528.85 124.05 o 12 0 -6 342.89 318.41 75.06 o -1 1 -6 3739.00 4121.17 225.97 o 1 1 -6 4397.27 3483.91 150.84 o 3 1 -6 585.88 739.10 41.55 o 5 1 -6 2025.10 2160.11 99.33 o 7 1 -6 1947.21 1923.64 68.35 o 9 1 -6 828.21 857.33 63.19 o 11 1 -6 431.64 491.45 55.30 o 13 1 -6 123.54 79.78 47.80 o 0 2 -6 13597.26 15318.50 820.92 o 2 2 -6 15957.11 15585.96 602.40 o 4 2 -6 15004.90 13743.60 667.64 o 6 2 -6 2221.81 2064.59 73.24 o 8 2 -6 693.50 624.02 36.10 o 10 2 -6 296.27 256.18 42.75 o 12 2 -6 177.76 150.70 45.16 o -5 3 -6 838.04 820.13 82.96 o -1 3 -6 2449.84 2532.28 146.96 o 1 3 -6 2449.74 3038.27 118.61 o 3 3 -6 6105.08 6161.47 248.32 o 5 3 -6 3464.42 3640.48 114.99 o 7 3 -6 472.38 365.04 27.36 o 9 3 -6 167.23 177.92 26.95 o 11 3 -6 33.11 23.31 37.99 o -6 4 -6 2828.71 3904.68 242.56 o -4 4 -6 7059.15 7274.47 448.78 o 0 4 -6 6436.08 6451.18 353.97 o 2 4 -6 430.33 376.83 31.85 o 4 4 -6 2518.78 2159.41 102.75 o 6 4 -6 1139.45 1199.51 49.17 o 8 4 -6 802.74 845.96 44.76 o 10 4 -6 646.03 603.52 57.39 o 12 4 -6 86.90 71.80 45.00 o -5 5 -6 402.69 48.99 45.83 o 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3203.03 2810.39 188.83 o 5 9 -6 801.19 835.65 56.24 o 7 9 -6 449.81 561.11 50.45 o 9 9 -6 138.62 74.12 41.71 o -6 10 -6 108.96 65.58 72.69 o -4 10 -6 708.60 703.98 99.55 o -2 10 -6 857.02 888.86 98.76 o 4 10 -6 123.35 163.55 54.52 o 6 10 -6 158.02 141.27 37.68 o 8 10 -6 328.67 415.17 50.96 o -7 11 -6 47.75 75.06 84.54 o -5 11 -6 689.88 635.24 105.08 o -3 11 -6 2739.05 2430.35 195.95 o 3 11 -6 76.07 50.57 48.99 o 5 11 -6 409.49 391.10 77.43 o 7 11 -6 348.27 361.13 49.47 o 9 11 -6 390.88 355.59 57.52 o -6 12 -6 374.78 318.41 89.28 o -4 12 -6 347.88 361.08 82.96 o 4 12 -6 952.97 890.44 103.50 o 6 12 -6 519.85 430.46 52.75 o 8 12 -6 195.01 143.85 58.86 o -5 13 -6 369.36 415.59 101.13 o -3 13 -6 3.57 -19.75 60.84 o 5 13 -6 1084.35 856.47 115.35 o -5 1 -5 3049.70 3020.56 197.53 o -1 1 -5 4823.37 4478.30 248.88 o 1 1 -5 10951.56 9147.50 366.34 o 3 1 -5 6005.93 5693.82 234.63 o 5 1 -5 3403.48 3606.07 91.37 o 7 1 -5 1937.04 1879.21 65.87 o 9 1 -5 271.51 251.17 26.41 o 11 1 -5 115.66 120.67 40.12 o 13 1 -5 27.88 -16.20 43.08 o -4 2 -5 251.92 341.32 41.09 o 0 2 -5 3145.78 2892.56 174.61 o 2 2 -5 4656.29 5311.53 210.56 o 4 2 -5 1558.09 1203.84 45.56 o 6 2 -5 559.67 546.59 29.37 o 8 2 -5 489.82 440.53 30.33 o 10 2 -5 88.18 77.60 25.68 o 12 2 -5 109.36 80.28 42.28 o -3 3 -5 8111.53 9045.88 519.89 o -1 3 -5 10591.80 11012.44 591.79 o 1 3 -5 10742.10 11423.21 435.69 o 3 3 -5 1133.49 1019.36 53.35 o 5 3 -5 183.39 319.31 21.45 o 7 3 -5 4164.90 4133.57 131.75 o 9 3 -5 950.73 885.16 45.85 o 11 3 -5 872.91 870.94 50.49 o 13 3 -5 67.14 106.10 48.14 o -4 4 -5 5420.20 5963.69 358.71 o -2 4 -5 4993.63 5092.07 201.47 o 0 4 -5 7354.52 7017.69 395.84 o 2 4 -5 2697.93 2559.51 109.73 o 4 4 -5 3295.26 3409.12 107.55 o 6 4 -5 495.34 389.96 33.42 o 8 4 -5 1340.32 1205.14 63.56 o 10 4 -5 682.70 605.82 60.01 o 12 4 -5 27.84 -36.22 30.93 o -3 5 -5 789.97 851.73 79.80 o -1 5 -5 1360.25 1623.66 90.86 o 1 5 -5 9067.31 8345.06 474.06 o 3 5 -5 6174.18 6022.00 239.48 o 5 5 -5 6413.42 6100.35 185.84 o 7 5 -5 1715.50 1695.22 64.83 o 9 5 -5 81.38 72.92 39.43 o 11 5 -5 307.77 310.70 37.01 o -2 6 -5 86.46 185.67 41.09 o 0 6 -5 2369.22 2584.42 143.80 o 2 6 -5 8905.00 8207.58 472.48 o 4 6 -5 5058.46 5233.90 160.75 o 6 6 -5 2752.17 2698.40 92.14 o 8 6 -5 412.46 402.72 33.58 o 10 6 -5 403.53 327.34 35.92 o 12 6 -5 98.02 86.12 45.79 o -3 7 -5 6503.78 6936.30 422.70 o -1 7 -5 9571.12 9045.09 571.24 o 1 7 -5 4946.89 4554.15 272.59 o 3 7 -5 1398.01 1408.75 105.08 o 5 7 -5 1569.51 1422.85 69.07 o 7 7 -5 1993.61 2038.19 76.60 o 9 7 -5 880.20 886.66 49.60 o 11 7 -5 150.60 134.41 46.35 o -4 8 -5 3689.02 3512.79 240.19 o -2 8 -5 5715.21 5375.85 351.60 o 0 8 -5 4539.94 4599.97 263.10 o 2 8 -5 1019.23 1115.62 88.49 o 4 8 -5 535.31 649.57 42.05 o 6 8 -5 886.16 1143.97 57.14 o 8 8 -5 1946.97 1877.72 77.19 o 10 8 -5 1284.24 1347.44 66.03 o -3 9 -5 366.49 399.00 67.16 o -1 9 -5 1592.62 1534.38 131.16 o 1 9 -5 3713.59 3218.09 206.22 o 3 9 -5 4338.39 3493.83 230.71 o 5 9 -5 1310.33 1271.92 68.51 o 7 9 -5 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