#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2220204.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_2220204_Fobs loop_ _publ_author_name 'Yehye, Wagee A.' 'Ariffin, Azhar' 'Rahman, Noorsaadah A.' 'Ng, Seik Weng' _publ_section_title ; N'-(3-Bromo-5-chloro-2-hydroxybenzylidine)-2-hydroxybenzohydrazide ; _journal_coeditor_code HB2857 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2438 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.461 _cell_angle_gamma 90.000 _cell_length_a 15.8387 _cell_length_b 6.9319 _cell_length_c 12.9951 _exptl_crystal_F_000 736.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file hb2857Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 247.15 _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+1/2' '-x, -y, -z' 'x, -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 1 0 0 288.60 -0.84 0.56 o 2 0 0 420.20 544.85 15.48 o 3 0 0 8467.22 8183.17 142.54 o 4 0 0 899.50 818.16 18.63 o 5 0 0 5696.81 5657.96 100.44 o 6 0 0 4655.55 4312.06 76.76 o 7 0 0 4374.07 4117.89 84.96 o 8 0 0 1144.91 1013.70 26.29 o 9 0 0 8128.82 8524.89 180.69 o 10 0 0 10851.27 10554.79 222.19 o 11 0 0 9772.06 9755.97 208.43 o 12 0 0 1873.73 1916.14 56.48 o 13 0 0 1890.13 1930.85 58.49 o 14 0 0 10485.37 10562.91 229.84 o 15 0 0 495.72 605.40 34.91 o 16 0 0 655.14 681.67 70.15 o 17 0 0 621.88 759.99 77.10 o 18 0 0 104.78 116.04 53.10 o 19 0 0 815.87 942.08 93.19 o 1 1 0 197.27 191.58 4.28 o 2 1 0 399.98 332.86 6.30 o 3 1 0 1235.69 1310.34 20.99 o 4 1 0 1390.98 1425.77 23.31 o 5 1 0 1819.15 1759.32 46.40 o 6 1 0 2118.20 2173.36 42.61 o 7 1 0 87.96 109.86 10.50 o 8 1 0 75.06 62.49 9.77 o 9 1 0 1468.51 1336.21 28.11 o 10 1 0 20.46 31.73 8.76 o 11 1 0 1205.56 1184.04 26.04 o 12 1 0 691.25 706.87 21.18 o 13 1 0 28.13 27.97 11.88 o 14 1 0 53.84 50.88 13.49 o 15 1 0 241.35 248.95 24.63 o 16 1 0 527.20 603.87 55.24 o 17 1 0 121.89 143.88 82.02 o 18 1 0 93.57 138.60 39.40 o 19 1 0 4.28 -36.14 36.32 o 0 2 0 15261.57 16061.66 276.24 o 1 2 0 53396.34 56073.37 613.64 o 2 2 0 2724.51 2697.09 34.06 o 3 2 0 400.76 327.27 9.00 o 4 2 0 4125.48 4026.58 53.05 o 5 2 0 10.33 5.16 4.97 o 6 2 0 267.67 250.22 10.36 o 7 2 0 2423.21 2322.12 43.35 o 8 2 0 7.50 -5.02 8.68 o 9 2 0 2238.88 2318.31 41.10 o 10 2 0 7267.28 7139.86 111.37 o 11 2 0 3609.65 3336.69 165.21 o 12 2 0 4970.47 4821.07 91.21 o 13 2 0 715.49 731.48 56.78 o 14 2 0 402.85 415.91 23.75 o 15 2 0 803.27 844.25 33.09 o 16 2 0 64.88 58.55 20.63 o 17 2 0 347.73 385.04 28.38 o 18 2 0 6.79 -16.69 40.79 o 19 2 0 132.44 152.38 44.42 o 1 3 0 4010.22 3932.32 45.47 o 2 3 0 986.02 843.18 15.35 o 3 3 0 1429.70 1399.80 21.77 o 4 3 0 2472.69 2231.26 35.93 o 5 3 0 9607.97 9617.14 121.55 o 6 3 0 4316.23 4306.54 58.88 o 7 3 0 1035.66 1094.28 21.36 o 8 3 0 3972.23 4070.73 62.59 o 9 3 0 2782.55 2607.67 58.47 o 10 3 0 29.58 14.39 12.85 o 11 3 0 5413.05 5393.89 93.63 o 12 3 0 591.72 620.25 29.60 o 13 3 0 496.38 523.34 29.84 o 14 3 0 548.89 539.05 31.67 o 15 3 0 1972.53 1989.91 66.23 o 16 3 0 1742.35 1679.38 69.19 o 17 3 0 433.66 471.68 54.44 o 18 3 0 42.45 67.08 25.46 o 0 4 0 37.75 36.03 9.08 o 1 4 0 968.57 1037.94 18.79 o 2 4 0 2692.47 2937.42 38.16 o 3 4 0 19.22 34.24 6.87 o 4 4 0 47.86 45.55 7.44 o 5 4 0 45.04 42.56 7.34 o 6 4 0 95.90 83.18 11.47 o 7 4 0 178.31 156.54 14.07 o 8 4 0 190.73 213.91 17.70 o 9 4 0 195.65 229.64 18.78 o 10 4 0 146.50 168.26 18.11 o 11 4 0 1463.46 1495.07 40.46 o 12 4 0 21.79 17.50 17.43 o 13 4 0 0.26 8.23 18.47 o 14 4 0 91.47 54.24 23.92 o 15 4 0 13.23 -10.52 26.98 o 16 4 0 197.43 179.45 30.33 o 17 4 0 130.15 116.33 31.53 o 1 5 0 932.00 919.70 18.50 o 2 5 0 2362.24 2265.85 35.50 o 3 5 0 42.05 53.02 8.95 o 4 5 0 516.27 504.04 14.95 o 5 5 0 6296.80 6339.84 89.21 o 6 5 0 3211.24 3247.58 52.94 o 7 5 0 124.79 117.52 14.64 o 8 5 0 410.51 460.55 24.58 o 9 5 0 2814.00 2939.37 61.77 o 10 5 0 922.50 945.57 36.51 o 11 5 0 179.07 208.02 22.51 o 12 5 0 1603.19 1749.37 54.55 o 13 5 0 114.44 96.34 20.67 o 14 5 0 245.87 275.64 32.89 o 15 5 0 1595.78 1699.52 85.04 o 16 5 0 1185.92 1208.72 53.58 o 0 6 0 2158.61 2180.28 47.31 o 1 6 0 1096.51 1042.21 21.98 o 2 6 0 756.88 787.05 20.17 o 3 6 0 1426.84 1440.04 31.89 o 4 6 0 454.60 523.42 21.14 o 5 6 0 0.74 -10.46 13.34 o 6 6 0 247.12 249.33 20.19 o 7 6 0 1447.69 1525.06 39.18 o 8 6 0 364.36 386.77 29.16 o 9 6 0 248.40 287.81 24.89 o 10 6 0 100.88 108.19 27.48 o 11 6 0 321.67 381.37 35.97 o 12 6 0 211.42 170.78 31.48 o 13 6 0 160.50 241.25 33.69 o 14 6 0 540.18 534.73 41.65 o 1 7 0 32.39 24.07 15.73 o 2 7 0 21.58 6.19 16.10 o 3 7 0 86.52 79.39 17.17 o 4 7 0 843.65 839.84 30.50 o 5 7 0 355.70 341.44 26.24 o 6 7 0 507.59 492.92 35.11 o 7 7 0 31.14 39.08 27.10 o 8 7 0 3.25 -13.42 27.06 o 9 7 0 229.41 205.52 39.99 o 10 7 0 266.42 195.18 34.25 o 11 7 0 119.98 128.10 34.10 o 12 7 0 150.11 93.42 35.54 o 0 8 0 3021.52 3132.56 136.78 o 1 8 0 738.70 783.43 40.38 o 2 8 0 145.68 167.47 29.04 o 3 8 0 133.79 204.16 32.17 o 4 8 0 675.20 752.74 35.70 o 5 8 0 28.91 -16.03 29.90 o 6 8 0 422.61 431.66 39.60 o 7 8 0 347.16 370.69 45.47 o 8 8 0 110.76 133.65 36.35 o 9 8 0 109.83 81.77 36.44 o -19 1 1 21.27 6.77 37.35 o -18 1 1 199.14 216.00 31.47 o -17 1 1 449.97 540.58 34.21 o -16 1 1 171.23 161.07 23.72 o -15 1 1 2446.40 2448.86 51.80 o -14 1 1 3019.76 2895.33 56.46 o -13 1 1 1105.98 1097.71 28.54 o -12 1 1 216.43 197.44 18.93 o -11 1 1 545.88 503.77 21.30 o -10 1 1 2128.36 2114.11 45.75 o -9 1 1 102.63 90.47 23.28 o -8 1 1 1547.01 1365.65 25.46 o -7 1 1 10988.10 11174.08 147.05 o -6 1 1 135.46 119.37 8.30 o -5 1 1 4806.56 5134.29 71.77 o -4 1 1 18429.08 19140.66 251.96 o -3 1 1 13169.09 13494.58 177.96 o -2 1 1 3167.11 3110.49 39.91 o -1 1 1 6508.95 6301.32 96.86 o 0 1 1 2985.40 2780.09 38.98 o 1 1 1 283.09 340.88 7.01 o 2 1 1 19250.13 19718.03 259.19 o 3 1 1 9691.24 9429.41 162.56 o 4 1 1 3482.19 3230.55 60.52 o 5 1 1 1698.08 1702.40 26.99 o 6 1 1 10237.06 10002.63 132.28 o 7 1 1 11595.31 11725.01 154.62 o 8 1 1 2107.48 2167.26 32.65 o 9 1 1 67.75 48.19 8.09 o 10 1 1 2841.23 2575.04 41.93 o 11 1 1 2616.67 2601.11 43.44 o 12 1 1 4378.27 4288.12 65.54 o 13 1 1 4850.41 4791.61 84.15 o 14 1 1 2055.13 2042.15 49.96 o 15 1 1 22.67 9.92 20.15 o 16 1 1 1576.62 1564.91 77.13 o 17 1 1 3088.77 3075.86 103.73 o 18 1 1 1382.49 1472.76 74.65 o 19 1 1 93.04 72.82 40.36 o -19 2 1 570.98 555.02 43.07 o -18 2 1 235.58 242.47 31.64 o -17 2 1 18.97 59.30 26.76 o -16 2 1 341.27 402.44 49.24 o -15 2 1 712.53 752.73 41.18 o -14 2 1 315.95 289.42 19.08 o -13 2 1 5185.62 5026.37 122.56 o -12 2 1 311.78 297.85 17.78 o -11 2 1 2.54 -11.81 10.74 o -10 2 1 5319.18 5515.69 88.21 o -9 2 1 3720.41 3705.18 64.41 o -8 2 1 5683.49 5622.12 82.17 o -7 2 1 0.68 -1.54 7.15 o -6 2 1 1285.87 1258.62 24.03 o -5 2 1 8610.04 8194.29 112.53 o -4 2 1 1181.68 1214.50 21.89 o -3 2 1 1365.71 1323.39 19.10 o -2 2 1 172.60 112.85 4.44 o -1 2 1 204.30 180.15 6.68 o 0 2 1 12851.89 13429.49 149.79 o 1 2 1 61082.01 61730.55 683.04 o 2 2 1 15400.78 15887.63 178.22 o 3 2 1 1609.95 1720.44 28.41 o 4 2 1 3061.39 2976.96 45.28 o 5 2 1 1555.84 1445.35 26.18 o 6 2 1 624.87 582.02 18.50 o 7 2 1 195.94 187.97 12.42 o 8 2 1 1943.51 1844.28 82.52 o 9 2 1 1250.34 1247.12 28.46 o 10 2 1 66.40 51.12 8.97 o 11 2 1 5464.03 5354.65 78.52 o 12 2 1 586.96 645.18 36.14 o 13 2 1 182.41 178.53 20.71 o 14 2 1 1349.70 1333.59 41.51 o 15 2 1 717.34 737.65 40.04 o 16 2 1 856.70 910.06 38.01 o 17 2 1 23.54 13.88 33.97 o 18 2 1 437.06 512.95 53.17 o -18 3 1 143.42 129.68 37.26 o -17 3 1 11.63 2.58 25.16 o -16 3 1 42.04 54.17 21.50 o -15 3 1 307.22 289.06 35.08 o -14 3 1 669.80 678.69 33.57 o -13 3 1 126.03 76.40 20.63 o -12 3 1 107.64 72.39 15.31 o -11 3 1 288.20 299.56 19.37 o -10 3 1 116.93 124.45 13.68 o -9 3 1 382.84 454.45 18.09 o -8 3 1 1810.25 1861.47 38.73 o -7 3 1 119.65 122.07 10.99 o -6 3 1 118.09 102.04 9.86 o -5 3 1 1197.24 1235.80 23.20 o -4 3 1 1977.50 2043.12 26.97 o -3 3 1 510.83 484.37 11.09 o -2 3 1 178.69 217.66 11.06 o -1 3 1 599.94 618.62 13.26 o 0 3 1 816.14 806.33 14.49 o 1 3 1 589.46 648.66 13.85 o 2 3 1 1429.68 1473.54 21.07 o 3 3 1 3954.42 4146.21 53.10 o 4 3 1 30.14 46.43 7.29 o 5 3 1 69.55 100.63 10.49 o 6 3 1 2867.41 2936.45 47.31 o 7 3 1 1081.65 1103.38 24.63 o 8 3 1 975.34 1023.84 24.49 o 9 3 1 15.04 13.65 15.74 o 10 3 1 698.19 708.29 26.62 o 11 3 1 721.33 738.91 27.38 o 12 3 1 7.22 11.50 15.05 o 13 3 1 1148.83 1056.91 65.01 o 14 3 1 507.65 491.46 32.32 o 15 3 1 16.96 -9.91 19.32 o 16 3 1 650.59 627.34 33.04 o 17 3 1 408.31 465.20 44.02 o 18 3 1 380.48 395.79 50.70 o -17 4 1 23.06 -23.37 28.70 o -16 4 1 371.16 377.98 34.54 o -15 4 1 275.84 318.72 27.20 o -14 4 1 4.05 23.23 20.09 o -13 4 1 475.74 523.64 28.94 o -12 4 1 5920.33 5985.61 107.16 o -11 4 1 1634.61 1678.06 38.65 o -10 4 1 4241.28 4321.99 66.15 o -9 4 1 8399.03 8359.19 113.48 o -8 4 1 4124.39 4094.57 61.49 o -7 4 1 709.44 750.14 21.26 o -6 4 1 3875.38 3778.18 56.19 o -5 4 1 1480.88 1391.22 32.16 o -4 4 1 691.01 684.36 14.50 o -3 4 1 3274.35 3082.78 39.37 o -2 4 1 2118.17 1971.87 31.58 o -1 4 1 662.34 589.39 14.13 o 0 4 1 1993.19 2109.64 39.92 o 1 4 1 4847.57 4773.95 55.43 o 2 4 1 38026.40 38747.66 405.21 o 3 4 1 970.44 1073.61 25.07 o 4 4 1 2401.61 2299.35 37.62 o 5 4 1 2196.57 2049.34 37.61 o 6 4 1 559.82 528.46 17.49 o 7 4 1 330.25 370.77 19.99 o 8 4 1 1691.02 1624.26 39.86 o 9 4 1 1434.07 1461.97 38.64 o 10 4 1 818.57 774.39 29.31 o 11 4 1 2691.80 2737.53 58.53 o 12 4 1 3620.06 3666.47 73.25 o 13 4 1 910.34 914.52 35.48 o 14 4 1 94.99 90.96 29.80 o 15 4 1 51.49 98.16 24.89 o 16 4 1 868.04 857.15 47.51 o 17 4 1 19.19 3.97 22.98 o -16 5 1 65.45 99.56 32.67 o -15 5 1 97.87 91.08 29.90 o -14 5 1 245.13 234.31 33.89 o -13 5 1 239.99 265.45 30.97 o -12 5 1 121.16 116.95 25.73 o -11 5 1 36.79 53.52 17.31 o -10 5 1 200.11 229.96 19.78 o -9 5 1 1413.96 1482.27 33.93 o -8 5 1 255.90 260.67 17.23 o -7 5 1 618.88 668.17 21.94 o -6 5 1 127.79 114.42 13.38 o -5 5 1 355.19 377.89 16.79 o -4 5 1 465.72 504.38 15.34 o -3 5 1 499.87 509.69 16.65 o -2 5 1 35.44 20.20 8.96 o -1 5 1 159.23 158.96 10.53 o 0 5 1 1270.35 1254.72 21.98 o 1 5 1 37.84 29.72 8.54 o 2 5 1 82.57 82.87 8.39 o 3 5 1 176.50 155.86 12.35 o 4 5 1 106.82 138.78 17.23 o 5 5 1 194.98 193.92 18.01 o 6 5 1 716.69 764.86 28.91 o 7 5 1 84.72 98.02 17.75 o 8 5 1 289.97 309.83 22.78 o 9 5 1 134.63 120.53 19.63 o 10 5 1 1193.67 1189.26 39.14 o 11 5 1 234.09 260.33 34.27 o 12 5 1 59.18 55.86 21.08 o 13 5 1 105.95 114.86 23.26 o 14 5 1 64.52 60.03 23.34 o 15 5 1 13.01 4.26 27.12 o 16 5 1 114.22 144.29 33.32 o -15 6 1 29.11 -5.52 31.23 o -14 6 1 2.64 -37.61 29.36 o -13 6 1 182.02 147.18 37.55 o -12 6 1 96.76 110.51 30.16 o -11 6 1 23.29 -4.90 26.53 o -10 6 1 2396.41 2559.56 70.80 o -9 6 1 2852.79 2895.80 65.09 o -8 6 1 2170.02 2207.15 54.57 o -7 6 1 41.04 33.69 16.65 o -6 6 1 47.67 31.93 14.02 o -5 6 1 538.80 566.43 26.69 o -4 6 1 4.19 0.86 14.41 o -3 6 1 551.18 602.56 23.79 o -2 6 1 289.15 279.93 16.81 o -1 6 1 13.29 -1.83 11.99 o 0 6 1 1267.27 1294.79 26.46 o 1 6 1 3613.47 3660.97 49.44 o 2 6 1 3437.21 3508.23 51.93 o 3 6 1 1297.75 1350.60 31.43 o 4 6 1 12.28 -0.58 13.37 o 5 6 1 802.81 803.47 25.46 o 6 6 1 142.31 139.34 18.68 o 7 6 1 73.40 64.89 18.28 o 8 6 1 341.66 370.41 24.41 o 9 6 1 20.62 28.29 18.98 o 10 6 1 183.29 187.57 25.69 o 11 6 1 1451.93 1485.78 45.68 o 12 6 1 963.64 1084.91 50.47 o 13 6 1 1044.02 1129.85 51.60 o 14 6 1 38.64 24.19 32.54 o -12 7 1 11.75 13.65 33.71 o -11 7 1 342.94 420.42 39.86 o -10 7 1 105.35 108.72 32.23 o -9 7 1 621.60 590.69 40.33 o -8 7 1 116.18 113.10 29.78 o -7 7 1 784.77 842.67 37.41 o -6 7 1 18.38 32.96 21.85 o -5 7 1 305.77 324.04 27.79 o -4 7 1 2289.00 2242.49 54.49 o -3 7 1 1261.08 1315.78 36.45 o -2 7 1 49.76 43.37 17.51 o -1 7 1 1061.04 1033.43 31.80 o 0 7 1 506.03 540.75 23.61 o 1 7 1 166.58 148.61 20.92 o 2 7 1 453.57 499.37 26.09 o 3 7 1 552.96 604.45 28.20 o 4 7 1 100.81 140.88 20.91 o 5 7 1 127.71 128.91 28.35 o 6 7 1 915.60 955.49 34.65 o 7 7 1 1690.47 1695.00 45.15 o 8 7 1 162.23 138.91 31.00 o 9 7 1 16.53 15.87 28.96 o 10 7 1 1215.56 1255.35 54.19 o 11 7 1 123.18 137.54 35.39 o 12 7 1 22.03 -2.75 33.02 o -9 8 1 398.61 327.28 40.32 o -8 8 1 56.49 43.79 39.60 o -7 8 1 108.05 105.03 32.88 o -6 8 1 95.74 103.63 32.18 o -5 8 1 62.82 32.86 25.48 o -4 8 1 92.28 64.02 22.21 o -3 8 1 37.95 19.97 21.51 o -2 8 1 39.36 57.07 23.09 o -1 8 1 235.24 228.56 44.00 o 0 8 1 342.45 302.26 39.49 o 1 8 1 529.18 506.52 40.54 o 2 8 1 78.10 98.99 28.45 o 3 8 1 371.82 362.50 45.81 o 4 8 1 345.31 296.43 34.87 o 5 8 1 17.07 -17.36 29.10 o 6 8 1 6.66 -29.01 46.86 o 7 8 1 0.10 -59.80 39.87 o 8 8 1 21.22 1.10 32.97 o -20 0 2 198.11 187.46 67.72 o -19 0 2 1680.48 1919.66 121.02 o -18 0 2 4126.37 4628.34 194.54 o -17 0 2 1430.32 1434.27 58.40 o -16 0 2 636.50 603.95 38.15 o -15 0 2 438.10 518.52 27.74 o -14 0 2 1203.83 1166.84 37.99 o -13 0 2 578.66 605.28 32.50 o -12 0 2 1070.41 1012.03 39.10 o -11 0 2 1777.36 1713.99 51.68 o -10 0 2 2709.30 2770.80 70.21 o -9 0 2 9400.55 10150.70 214.26 o -8 0 2 17648.28 18454.93 378.34 o -7 0 2 20974.34 21168.20 365.12 o -6 0 2 4112.02 4373.05 80.55 o -5 0 2 86.97 62.68 6.56 o -4 0 2 17330.38 16623.29 285.39 o -3 0 2 2252.64 2154.00 51.73 o -2 0 2 11577.17 12453.00 378.88 o -1 0 2 628.11 711.26 17.42 o 0 0 2 74.76 43.56 15.19 o 1 0 2 220.40 254.78 25.37 o 2 0 2 12336.52 12812.81 217.99 o 3 0 2 34538.34 35059.14 508.75 o 4 0 2 18662.29 19517.83 285.03 o 5 0 2 58.12 49.80 5.64 o 6 0 2 8388.12 8219.09 139.84 o 7 0 2 1424.78 1338.30 29.70 o 8 0 2 4.68 -4.66 8.09 o 9 0 2 3145.62 3032.95 59.61 o 10 0 2 1199.95 1201.91 32.47 o 11 0 2 952.58 907.64 35.07 o 12 0 2 11550.27 11286.72 240.23 o 13 0 2 3166.28 3053.99 130.78 o 14 0 2 868.77 868.62 69.64 o 15 0 2 62.52 44.04 41.62 o 16 0 2 117.66 96.00 47.93 o 17 0 2 465.75 549.23 69.76 o 18 0 2 184.05 31.47 52.98 o -20 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