#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/33/2223399.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_2223399_Fobs loop_ _publ_author_name 'Shafiq, Zahid' 'Yaqub, Muhammad' 'Tahir, M. Nawaz' 'Hussain, Abid' 'Iqbal, M. Saeed' _publ_section_title ; N'-[(E)-(4-Bromo-2-thienyl)methylidene]benzohydrazide 0.06-hydrate ; _journal_coeditor_code HB5098 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2501 _journal_volume 65 _journal_year 2009 _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 90.274 _cell_angle_gamma 90.000 _cell_length_a 8.8348 _cell_length_b 18.3446 _cell_length_c 15.6788 _exptl_crystal_F_000 1236.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file hb5098Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' BH2_0m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 466.77 _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 1259.86 1136.20 32.59 o 2 0 0 29980.56 29563.66 521.05 o 3 0 0 126426.23 124097.83 2153.85 o 4 0 0 2069.70 2017.96 74.72 o 5 0 0 2570.98 2504.09 132.85 o 6 0 0 9252.80 8839.87 330.52 o 7 0 0 183.31 312.85 80.40 o 8 0 0 1162.67 1239.79 125.44 o 9 0 0 213.40 152.62 97.69 o 10 0 0 682.60 771.47 133.42 o 2 1 0 220.54 184.19 11.76 o 3 1 0 1364.58 1381.88 38.11 o 4 1 0 2683.24 2800.41 63.78 o 5 1 0 5041.24 5087.10 146.62 o 6 1 0 1316.53 1267.14 225.89 o 7 1 0 9.69 23.84 48.95 o 8 1 0 108.84 105.95 59.00 o 9 1 0 256.68 190.30 68.61 o 10 1 0 44.05 150.75 80.37 o 1 2 0 2877.29 2604.42 36.70 o 2 2 0 13610.51 13478.85 172.44 o 3 2 0 9076.07 9079.26 122.92 o 4 2 0 628.10 625.97 29.34 o 5 2 0 2211.28 2005.72 161.65 o 6 2 0 662.24 633.16 57.91 o 7 2 0 450.88 531.73 41.20 o 8 2 0 317.29 280.68 126.11 o 9 2 0 0.07 54.93 111.38 o 10 2 0 50.46 -10.64 78.35 o 1 3 0 525.74 528.42 14.66 o 2 3 0 1078.38 1083.17 23.37 o 3 3 0 7.67 9.10 13.24 o 4 3 0 4394.51 4251.72 102.90 o 5 3 0 5773.09 5678.41 128.45 o 6 3 0 503.56 555.74 71.56 o 7 3 0 3682.07 3672.80 163.55 o 8 3 0 346.97 306.05 63.73 o 9 3 0 0.19 54.24 101.59 o 10 3 0 576.16 534.47 124.87 o 0 4 0 2960.01 2783.86 69.75 o 1 4 0 24590.22 24789.35 378.15 o 2 4 0 3652.85 3817.23 56.43 o 3 4 0 1230.52 1127.60 34.59 o 4 4 0 4676.88 4731.00 106.29 o 5 4 0 2.49 12.59 26.66 o 6 4 0 1558.41 1568.50 83.75 o 7 4 0 1183.20 1249.64 149.20 o 8 4 0 6.20 39.75 59.31 o 9 4 0 9.16 -0.03 87.52 o 10 4 0 34.37 -112.04 112.04 o 1 5 0 86.96 70.20 11.94 o 2 5 0 11811.82 11679.06 167.28 o 3 5 0 9165.72 9619.14 159.90 o 4 5 0 898.12 863.07 52.60 o 5 5 0 1189.33 1126.48 50.28 o 6 5 0 2711.75 2681.86 94.47 o 7 5 0 1154.80 1229.28 83.42 o 8 5 0 1001.90 1108.34 89.08 o 9 5 0 244.79 343.25 74.38 o 10 5 0 284.40 206.79 91.71 o 0 6 0 7569.71 7650.96 177.47 o 1 6 0 744.63 759.55 26.23 o 2 6 0 225.16 258.67 34.95 o 3 6 0 755.98 623.83 32.13 o 4 6 0 1800.24 1759.12 58.18 o 5 6 0 169.03 118.79 34.54 o 6 6 0 27.83 15.82 35.28 o 7 6 0 193.07 131.77 50.56 o 8 6 0 336.49 266.26 65.57 o 9 6 0 125.67 68.28 71.01 o 10 6 0 18.79 -18.21 74.72 o 1 7 0 4725.49 4473.73 93.41 o 2 7 0 4325.00 4373.06 94.62 o 3 7 0 1009.44 900.55 75.45 o 4 7 0 1829.63 1870.50 67.31 o 5 7 0 337.77 358.85 63.48 o 6 7 0 4800.74 4723.12 136.72 o 7 7 0 132.90 182.68 45.97 o 8 7 0 186.68 209.70 52.56 o 9 7 0 1392.57 1438.16 108.08 o 10 7 0 1.16 -5.45 76.79 o 0 8 0 269.56 247.27 38.96 o 1 8 0 6417.13 6591.37 162.08 o 2 8 0 1438.98 1417.85 96.01 o 3 8 0 88.26 48.81 22.94 o 4 8 0 4422.52 4220.46 103.74 o 5 8 0 2545.27 2551.91 81.40 o 6 8 0 253.12 228.25 45.27 o 7 8 0 14.14 -34.42 41.91 o 8 8 0 111.65 77.38 55.68 o 9 8 0 11.17 46.01 72.92 o 1 9 0 8042.99 7995.64 194.34 o 2 9 0 10175.92 10185.58 242.37 o 3 9 0 1318.86 1206.17 52.59 o 4 9 0 8258.27 8270.57 173.22 o 5 9 0 2520.71 2340.86 79.94 o 6 9 0 380.97 393.77 48.55 o 7 9 0 2583.46 2383.62 92.86 o 8 9 0 280.11 345.59 61.90 o 9 9 0 75.86 70.81 77.21 o 0 10 0 316.88 315.70 52.08 o 1 10 0 16200.90 14960.39 343.85 o 2 10 0 8139.80 7499.05 194.63 o 3 10 0 2508.49 2445.97 72.64 o 4 10 0 5205.17 4966.09 130.70 o 5 10 0 119.79 133.50 36.72 o 6 10 0 114.41 132.32 42.59 o 7 10 0 1104.27 1132.18 69.36 o 8 10 0 99.22 98.93 54.26 o 9 10 0 60.07 21.11 59.00 o 1 11 0 295.34 247.35 35.81 o 2 11 0 417.64 308.06 39.91 o 3 11 0 925.23 861.06 119.90 o 4 11 0 199.04 157.15 35.95 o 5 11 0 299.51 336.81 44.84 o 6 11 0 213.52 244.53 46.56 o 7 11 0 2.76 7.72 46.42 o 8 11 0 278.61 271.68 60.49 o 9 11 0 38.49 128.82 67.27 o 0 12 0 2072.60 1952.53 110.62 o 1 12 0 675.33 694.11 51.19 o 2 12 0 749.10 677.41 51.85 o 3 12 0 2986.82 2712.38 82.25 o 4 12 0 1061.42 963.82 61.15 o 5 12 0 45.47 14.73 39.22 o 6 12 0 497.02 504.23 54.04 o 7 12 0 61.29 110.02 61.28 o 8 12 0 21.89 10.86 55.08 o 9 12 0 9.93 61.98 86.11 o 1 13 0 3307.76 3056.84 105.87 o 2 13 0 1710.19 1572.86 120.69 o 3 13 0 621.83 608.13 46.97 o 4 13 0 1196.85 1270.46 62.32 o 5 13 0 449.21 460.77 50.53 o 6 13 0 628.56 710.26 61.21 o 7 13 0 486.57 413.00 62.32 o 8 13 0 5.70 8.52 69.16 o 0 14 0 2386.61 2221.28 128.86 o 1 14 0 26.27 112.80 43.42 o 2 14 0 2.50 35.63 56.45 o 3 14 0 902.75 859.49 54.41 o 4 14 0 126.30 127.45 70.18 o 5 14 0 51.33 14.37 44.40 o 6 14 0 51.84 16.15 50.62 o 7 14 0 2.62 -27.08 54.18 o 8 14 0 39.17 51.51 61.85 o 1 15 0 1316.64 1331.10 85.43 o 2 15 0 815.74 859.81 131.52 o 3 15 0 43.94 47.63 45.54 o 4 15 0 1321.06 1511.95 101.15 o 5 15 0 38.57 57.26 46.20 o 6 15 0 261.63 271.11 62.65 o 7 15 0 268.16 222.95 61.00 o 0 16 0 25.08 39.15 68.42 o 1 16 0 13.13 64.88 56.64 o 2 16 0 740.85 672.86 107.39 o 3 16 0 17.04 29.57 41.80 o 4 16 0 736.90 819.16 63.84 o 5 16 0 473.44 495.55 60.46 o 6 16 0 195.68 200.37 57.56 o 7 16 0 78.93 136.55 64.09 o 1 17 0 3487.09 3222.50 126.78 o 2 17 0 1016.31 1010.61 76.31 o 3 17 0 43.11 45.64 46.41 o 4 17 0 218.16 138.70 50.53 o 5 17 0 522.22 509.60 66.94 o 6 17 0 27.69 85.32 58.68 o 0 18 0 2.83 93.32 84.96 o 1 18 0 426.23 354.80 61.88 o 2 18 0 225.50 313.26 63.23 o 3 18 0 5.90 -47.13 47.13 o 4 18 0 38.48 2.93 52.47 o 5 18 0 142.26 156.05 59.20 o 6 18 0 39.53 -50.65 60.23 o 1 19 0 747.05 829.41 79.54 o 2 19 0 738.10 613.06 87.14 o 3 19 0 32.83 -37.54 50.66 o 4 19 0 127.24 69.07 56.61 o 5 19 0 459.88 507.84 71.29 o 0 20 0 2260.11 2291.98 165.74 o 1 20 0 220.32 274.43 68.95 o 2 20 0 31.18 -8.39 66.72 o 3 20 0 988.62 1049.58 75.19 o 4 20 0 182.13 224.34 64.77 o 1 21 0 314.50 371.29 101.78 o 2 21 0 188.98 232.71 60.63 o 3 21 0 3.03 -90.05 90.05 o 0 22 0 820.08 875.24 126.20 o 1 22 0 53.40 -0.92 76.87 o -10 1 1 155.89 83.63 103.96 o -9 1 1 6.34 -81.69 97.88 o -8 1 1 234.66 245.33 62.63 o -7 1 1 6242.07 6206.81 188.40 o -6 1 1 1471.84 1382.33 76.10 o -5 1 1 905.18 853.29 56.15 o -4 1 1 26172.84 26561.84 591.06 o -3 1 1 602.66 663.79 21.97 o -2 1 1 621.46 625.88 18.93 o -1 1 1 14173.35 13900.74 294.99 o 1 1 1 14531.12 13873.38 161.67 o 2 1 1 37783.60 38887.04 481.37 o 3 1 1 11351.58 11236.97 162.61 o 4 1 1 1517.40 1577.11 49.48 o 5 1 1 3442.39 3628.85 165.93 o 6 1 1 4535.58 4348.54 138.68 o 7 1 1 87.96 128.77 50.00 o 8 1 1 4.28 -14.50 53.00 o 9 1 1 1464.31 1509.89 126.58 o 10 1 1 93.74 213.78 81.82 o -10 2 1 29.55 -70.96 70.96 o -9 2 1 541.14 517.08 92.75 o -8 2 1 217.94 225.13 63.88 o -7 2 1 561.02 604.11 118.78 o -6 2 1 638.37 696.60 37.62 o -5 2 1 389.99 400.65 39.96 o -4 2 1 823.61 753.19 29.43 o -3 2 1 1972.72 2062.55 34.54 o -2 2 1 2404.31 2381.06 31.85 o -1 2 1 3188.23 3276.80 41.53 o 0 2 1 163.98 106.26 25.99 o 1 2 1 1089.30 1163.92 19.15 o 2 2 1 47.79 47.85 7.19 o 3 2 1 2018.61 2048.97 35.61 o 4 2 1 1790.19 1693.13 41.70 o 5 2 1 138.86 163.07 37.60 o 6 2 1 2991.97 2845.90 109.77 o 7 2 1 383.11 392.52 57.12 o 8 2 1 393.62 383.13 69.76 o 9 2 1 294.10 150.79 67.26 o 10 2 1 3.14 14.99 85.81 o -10 3 1 89.72 99.43 76.36 o -9 3 1 153.75 154.84 73.91 o -8 3 1 140.98 191.86 64.64 o -7 3 1 537.76 507.05 102.73 o -6 3 1 831.45 935.36 67.03 o -5 3 1 134.19 86.04 31.66 o -4 3 1 989.81 933.17 40.57 o -3 3 1 2200.92 2224.17 41.05 o -2 3 1 961.28 952.45 20.80 o -1 3 1 1169.13 1197.24 21.53 o 0 3 1 15786.85 15919.39 243.59 o 1 3 1 639.16 623.64 22.89 o 2 3 1 1125.47 1264.33 22.70 o 3 3 1 114.28 105.35 29.86 o 4 3 1 0.27 2.64 18.12 o 5 3 1 6.12 -26.01 26.01 o 6 3 1 295.84 307.72 47.84 o 7 3 1 211.14 168.75 54.02 o 8 3 1 435.83 363.91 65.07 o 9 3 1 38.42 106.45 68.28 o 10 3 1 7.24 -28.40 73.01 o -10 4 1 74.44 16.95 76.73 o -9 4 1 759.57 841.86 89.19 o -8 4 1 179.84 75.66 61.26 o -7 4 1 13.90 -34.36 80.49 o -6 4 1 3666.02 3690.70 167.47 o -5 4 1 429.86 496.13 39.05 o -4 4 1 1487.12 1649.46 72.95 o -3 4 1 3085.70 3103.44 49.55 o -2 4 1 7771.12 7742.10 104.02 o -1 4 1 10307.27 10714.30 150.75 o 0 4 1 30.49 30.83 8.47 o 1 4 1 26424.14 26451.65 402.94 o 2 4 1 2085.74 2088.46 43.15 o 3 4 1 2207.34 2325.83 51.75 o 4 4 1 24940.23 24712.75 388.07 o 5 4 1 147.52 162.63 30.69 o 6 4 1 1215.43 1154.59 56.27 o 7 4 1 7616.38 7239.21 209.18 o 8 4 1 154.21 108.47 57.25 o 9 4 1 10.67 -11.19 65.71 o 10 4 1 129.29 199.31 80.37 o -10 5 1 8.56 23.40 81.78 o -9 5 1 72.32 109.46 71.41 o -8 5 1 1308.68 1245.91 91.45 o -7 5 1 1379.68 1406.91 87.03 o -6 5 1 28.45 -9.69 32.81 o -5 5 1 4264.46 4262.44 106.48 o -4 5 1 5841.84 5751.67 125.36 o -3 5 1 4593.11 4771.85 85.49 o -2 5 1 4957.97 4999.43 78.97 o -1 5 1 9447.98 9342.50 149.67 o 0 5 1 17456.41 17641.72 272.50 o 1 5 1 71.43 63.81 11.48 o 2 5 1 13482.72 12991.03 206.24 o 3 5 1 12986.45 13520.65 193.42 o 4 5 1 3.74 4.39 22.54 o 5 5 1 1083.68 1121.61 50.71 o 6 5 1 3386.89 3417.99 97.92 o 7 5 1 45.35 50.76 51.87 o 8 5 1 41.97 84.90 60.52 o 9 5 1 381.11 403.21 75.92 o 10 5 1 26.18 27.88 87.33 o -10 6 1 405.51 399.29 87.35 o -9 6 1 10.47 61.87 66.72 o -8 6 1 605.52 618.70 76.40 o -7 6 1 438.18 431.03 51.77 o -6 6 1 1253.93 1285.34 61.07 o -5 6 1 448.63 417.29 37.95 o -4 6 1 893.35 784.18 40.07 o -3 6 1 7251.39 7108.74 156.23 o -2 6 1 2664.59 2680.46 55.80 o -1 6 1 206.40 203.35 15.83 o 0 6 1 20235.99 20278.61 313.56 o 1 6 1 2055.27 2098.49 56.29 o 2 6 1 12701.86 12917.26 206.43 o 3 6 1 14425.65 14402.36 231.68 o 4 6 1 16.93 -4.42 23.45 o 5 6 1 2568.21 2434.77 75.73 o 6 6 1 1858.84 1700.33 91.66 o 7 6 1 35.91 23.38 42.19 o 8 6 1 1119.84 1165.91 88.57 o 9 6 1 223.52 215.51 73.43 o 10 6 1 14.80 19.99 76.17 o -10 7 1 104.95 117.32 81.29 o -9 7 1 62.08 158.14 72.23 o -8 7 1 144.37 142.69 53.00 o -7 7 1 344.16 387.79 51.20 o -6 7 1 1013.29 1120.74 124.66 o -5 7 1 79.44 110.09 32.42 o -4 7 1 1877.16 1952.41 63.69 o -3 7 1 8837.96 9052.13 178.76 o -2 7 1 43.79 88.14 19.88 o -1 7 1 445.45 378.57 23.48 o 0 7 1 1380.86 1360.74 49.66 o 1 7 1 2496.05 2617.93 108.77 o 2 7 1 116.64 113.01 20.16 o 3 7 1 1486.29 1424.09 48.75 o 4 7 1 35.87 72.87 26.97 o 5 7 1 348.29 288.64 36.66 o 6 7 1 19.20 8.72 34.75 o 7 7 1 63.09 62.77 41.87 o 8 7 1 1166.05 1174.23 97.60 o 9 7 1 22.17 -23.98 68.99 o 10 7 1 4.10 -24.34 76.58 o -9 8 1 37.44 -26.01 78.40 o -8 8 1 110.16 -7.01 50.52 o -7 8 1 357.37 255.55 49.77 o -6 8 1 888.39 931.91 56.46 o -5 8 1 3022.47 3167.40 125.35 o -4 8 1 2.23 15.37 16.86 o -3 8 1 8179.19 8304.34 167.63 o -2 8 1 6006.52 6505.63 133.46 o -1 8 1 2226.67 2095.29 68.53 o 0 8 1 14957.29 15291.16 343.72 o 1 8 1 5178.12 5281.94 134.26 o 2 8 1 4921.51 4508.52 121.33 o 3 8 1 2066.65 2044.88 74.27 o 4 8 1 664.24 692.91 28.37 o 5 8 1 6976.28 6773.45 151.24 o 6 8 1 105.51 149.05 40.49 o 7 8 1 125.68 127.60 46.70 o 8 8 1 1078.38 1092.85 96.01 o 9 8 1 17.78 -68.31 68.31 o -9 9 1 0.14 70.85 63.82 o -8 9 1 504.29 510.81 61.91 o -7 9 1 59.43 123.49 47.14 o -6 9 1 401.91 485.50 51.18 o -5 9 1 2970.22 2981.79 108.65 o -4 9 1 970.87 951.24 36.27 o -3 9 1 5193.30 5031.22 171.36 o -2 9 1 3540.72 3474.68 83.87 o -1 9 1 21.92 31.13 28.70 o 0 9 1 7160.53 7009.14 172.77 o 1 9 1 290.46 175.17 29.78 o 2 9 1 39.96 36.44 28.11 o 3 9 1 2417.70 2342.33 68.48 o 4 9 1 872.14 901.22 46.78 o 5 9 1 434.48 518.57 45.23 o 6 9 1 251.22 177.53 41.14 o 7 9 1 1383.52 1408.80 73.77 o 8 9 1 736.17 697.50 91.13 o 9 9 1 82.02 167.96 74.11 o -9 10 1 119.54 97.29 141.20 o -8 10 1 0.07 34.25 61.28 o -7 10 1 34.15 90.67 49.61 o -6 10 1 511.61 433.84 48.81 o -5 10 1 115.06 184.79 47.39 o -4 10 1 175.72 214.27 35.80 o -3 10 1 1.73 1.13 26.64 o -2 10 1 3052.64 3435.71 88.32 o -1 10 1 863.63 761.91 57.11 o 0 10 1 283.21 324.72 35.80 o 1 10 1 666.71 651.98 43.71 o 2 10 1 3067.93 3027.42 97.17 o 3 10 1 56.70 32.87 26.99 o 4 10 1 1093.34 1084.87 74.82 o 5 10 1 211.21 211.81 39.49 o 6 10 1 14.92 -41.47 41.47 o 7 10 1 212.49 229.12 81.42 o 8 10 1 151.73 73.26 54.23 o 9 10 1 215.80 111.40 64.19 o -9 11 1 26.21 40.30 63.20 o -8 11 1 392.82 342.50 63.27 o -7 11 1 188.28 175.03 52.67 o -6 11 1 151.92 167.04 45.39 o -5 11 1 3424.83 3513.72 103.94 o -4 11 1 290.99 321.44 53.01 o -3 11 1 1249.31 1216.91 74.83 o -2 11 1 11270.24 11290.12 222.97 o -1 11 1 58.67 52.53 32.19 o 0 11 1 1150.60 1120.88 56.39 o 1 11 1 1165.07 1047.46 54.36 o 2 11 1 419.88 470.63 56.64 o 3 11 1 1284.28 1142.93 51.24 o 4 11 1 340.33 288.57 38.90 o 5 11 1 76.20 6.41 37.49 o 6 11 1 364.68 334.12 49.93 o 7 11 1 1006.75 1066.05 106.36 o 8 11 1 58.52 34.98 57.15 o 9 11 1 0.64 -46.51 80.26 o -8 12 1 146.38 168.32 61.04 o -7 12 1 345.35 325.50 56.82 o -6 12 1 807.57 816.68 63.92 o -5 12 1 835.31 844.80 56.77 o -4 12 1 15.23 -4.49 53.95 o -3 12 1 2120.58 2102.43 72.15 o -2 12 1 3972.04 3822.35 118.98 o -1 12 1 402.78 421.67 52.74 o 0 12 1 3704.60 3539.20 134.00 o 1 12 1 2151.63 2117.63 83.64 o 2 12 1 5309.00 5343.66 157.85 o 3 12 1 1804.10 2009.02 72.39 o 4 12 1 590.37 595.09 82.83 o 5 12 1 1970.88 2037.04 59.10 o 6 12 1 39.87 33.47 43.73 o 7 12 1 81.36 104.57 51.40 o 8 12 1 295.66 382.17 64.50 o -8 13 1 87.79 45.52 59.72 o -7 13 1 3.05 -47.55 53.49 o -6 13 1 62.49 32.27 46.80 o -5 13 1 364.50 374.45 49.80 o -4 13 1 157.69 178.14 40.48 o -3 13 1 540.37 676.84 52.23 o -2 13 1 101.04 28.95 38.71 o -1 13 1 314.57 256.61 42.26 o 0 13 1 656.98 583.28 51.57 o 1 13 1 138.58 131.95 38.09 o 2 13 1 51.50 60.30 39.04 o 3 13 1 148.46 197.17 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