#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/29/2212900.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_2212900_Fobs loop_ _publ_author_name 'Ali, Hapipah M.' 'Laila, Musalem' 'Wan Jefrey, Basirun' 'Ng, Seik Weng' _publ_section_title ; 2'-(5-Bromo-2-hydroxybenzylidene)benzenesulfonohydrazide ; _journal_coeditor_code HB2325 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1821 _journal_page_last o1822 _journal_volume 63 _journal_year 2007 _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 107.416 _cell_angle_gamma 90.000 _cell_length_a 11.6084 _cell_length_b 14.5141 _cell_length_c 17.3216 _exptl_crystal_F_000 1424.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file hb2325Isup2.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 623.55 _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 4433.34 -1.16 1.18 o 2 0 0 645.06 548.85 15.29 o 3 0 0 58823.45 60663.25 1147.12 o 4 0 0 2513.20 2746.11 71.39 o 5 0 0 3575.10 3532.56 103.02 o 6 0 0 3648.70 3865.06 108.88 o 7 0 0 7463.19 7500.15 281.49 o 8 0 0 13346.74 13104.84 271.44 o 9 0 0 3157.46 3087.30 88.46 o 10 0 0 1171.22 1061.91 53.14 o 11 0 0 10.66 2.83 33.31 o 12 0 0 2702.18 2589.62 110.05 o 13 0 0 114.21 153.23 64.77 o 14 0 0 2354.52 2325.77 402.59 o 2 1 0 6573.25 6884.67 72.97 o 3 1 0 62858.16 63512.76 714.33 o 4 1 0 259.39 303.19 10.28 o 5 1 0 501.62 522.46 16.38 o 6 1 0 33652.67 34659.27 478.65 o 7 1 0 837.42 985.41 36.39 o 8 1 0 240.90 237.77 20.76 o 9 1 0 3581.68 3946.24 99.62 o 10 1 0 27.98 45.92 22.02 o 11 1 0 3515.73 3684.64 81.44 o 12 1 0 17.04 53.43 26.34 o 13 1 0 113.93 131.96 45.58 o 14 1 0 82.50 26.60 45.22 o 1 2 0 93.82 102.87 4.13 o 2 2 0 1304.03 1184.12 13.51 o 3 2 0 1678.46 2016.52 31.28 o 4 2 0 79.95 51.58 7.48 o 5 2 0 4100.93 4198.93 56.92 o 6 2 0 203.91 162.37 13.40 o 7 2 0 64.23 70.74 16.26 o 8 2 0 19.42 17.61 17.67 o 9 2 0 2317.59 2284.18 51.59 o 10 2 0 124.16 140.27 22.51 o 11 2 0 22.77 32.88 23.66 o 12 2 0 56.62 70.58 30.78 o 13 2 0 20.38 35.00 34.24 o 14 2 0 66.66 35.57 47.48 o 1 3 0 13.06 1.84 1.64 o 2 3 0 2797.53 2619.70 25.65 o 3 3 0 11372.41 11526.59 106.20 o 4 3 0 1241.81 1172.18 18.93 o 5 3 0 2087.24 2418.50 35.71 o 6 3 0 5617.76 5584.36 81.05 o 7 3 0 754.60 803.93 22.94 o 8 3 0 107.67 99.24 14.48 o 9 3 0 6866.09 6881.35 101.02 o 10 3 0 179.39 177.16 24.95 o 11 3 0 741.62 708.73 37.66 o 12 3 0 492.42 450.05 38.06 o 13 3 0 149.09 150.68 36.72 o 14 3 0 83.17 83.66 46.10 o 0 4 0 388812.28 -2.74 1.82 o 1 4 0 51819.13 54333.39 557.68 o 2 4 0 149.42 103.47 5.08 o 3 4 0 19027.59 18901.88 183.10 o 4 4 0 73.71 84.48 7.87 o 5 4 0 7590.57 7749.32 94.97 o 6 4 0 597.23 585.76 16.73 o 7 4 0 3317.92 3545.04 55.61 o 8 4 0 6074.43 6095.43 108.94 o 9 4 0 3519.53 3347.35 67.72 o 10 4 0 126.63 127.19 22.36 o 11 4 0 50.12 -3.17 27.55 o 12 4 0 1649.52 1553.84 59.93 o 13 4 0 35.93 14.58 33.79 o 14 4 0 1530.44 1556.98 109.67 o 1 5 0 25.52 22.25 4.05 o 2 5 0 14307.43 15399.00 213.78 o 3 5 0 14582.75 14231.45 178.15 o 4 5 0 2.15 5.78 6.65 o 5 5 0 2235.92 2264.24 51.99 o 6 5 0 13382.87 13333.63 160.50 o 7 5 0 1015.13 1087.67 39.41 o 8 5 0 2012.71 1870.44 91.01 o 9 5 0 1621.40 1682.43 43.87 o 10 5 0 227.00 215.96 28.76 o 11 5 0 5012.54 5043.72 210.49 o 12 5 0 203.41 204.29 34.00 o 13 5 0 46.05 45.96 32.66 o 0 6 0 12067.67 13330.54 207.78 o 1 6 0 14676.13 15156.50 183.82 o 2 6 0 4717.38 4819.38 66.41 o 3 6 0 196.72 212.07 9.22 o 4 6 0 2754.91 2962.94 48.91 o 5 6 0 14660.80 15533.57 185.17 o 6 6 0 1906.84 1789.34 40.30 o 7 6 0 2634.99 2731.31 44.55 o 8 6 0 2054.95 2059.30 83.29 o 9 6 0 7731.58 7569.50 173.82 o 10 6 0 24.78 22.57 23.07 o 11 6 0 197.10 206.83 30.40 o 12 6 0 303.73 258.70 32.83 o 13 6 0 215.84 238.27 43.36 o 1 7 0 2253.38 2485.34 36.12 o 2 7 0 4700.49 4792.19 55.28 o 3 7 0 537.77 578.67 21.84 o 4 7 0 819.22 779.99 18.23 o 5 7 0 271.66 296.24 14.65 o 6 7 0 267.11 254.38 14.62 o 7 7 0 552.67 491.60 19.79 o 8 7 0 128.82 170.72 22.89 o 9 7 0 1702.95 1679.64 47.03 o 10 7 0 23.14 12.46 23.61 o 11 7 0 585.00 553.08 36.97 o 12 7 0 661.28 643.45 44.96 o 13 7 0 224.56 273.36 42.62 o 0 8 0 32363.22 35004.64 467.89 o 1 8 0 8588.20 8931.99 125.11 o 2 8 0 602.00 681.59 16.83 o 3 8 0 2470.29 2418.09 37.08 o 4 8 0 575.11 690.48 17.06 o 5 8 0 630.06 604.71 22.50 o 6 8 0 573.24 602.73 20.86 o 7 8 0 251.34 307.60 17.48 o 8 8 0 67.40 47.14 21.11 o 9 8 0 1892.11 1742.62 48.92 o 10 8 0 407.95 431.39 31.24 o 11 8 0 251.09 223.69 35.77 o 12 8 0 299.80 242.07 39.61 o 13 8 0 65.45 55.47 39.76 o 1 9 0 81.49 64.17 7.67 o 2 9 0 1581.80 1528.17 24.12 o 3 9 0 2075.53 2023.18 28.15 o 4 9 0 652.67 671.72 16.58 o 5 9 0 903.11 886.25 22.30 o 6 9 0 4033.13 4015.41 78.35 o 7 9 0 1058.02 1054.04 60.27 o 8 9 0 522.43 483.73 28.75 o 9 9 0 74.84 82.81 24.34 o 10 9 0 416.81 354.00 37.45 o 11 9 0 911.22 966.64 89.53 o 12 9 0 367.96 336.27 40.27 o 0 10 0 545.26 450.28 39.83 o 1 10 0 1238.97 1199.65 20.91 o 2 10 0 1247.26 1330.27 23.50 o 3 10 0 89.19 97.64 10.37 o 4 10 0 2263.04 2257.90 32.19 o 5 10 0 4158.17 4438.95 99.22 o 6 10 0 3427.60 3466.50 59.61 o 7 10 0 3658.45 3546.86 64.86 o 8 10 0 1736.54 1755.93 90.24 o 9 10 0 3406.87 3283.88 76.84 o 10 10 0 3.45 33.72 28.77 o 11 10 0 155.24 139.12 34.06 o 12 10 0 408.09 405.05 42.59 o 1 11 0 1634.21 1677.60 25.73 o 2 11 0 2639.50 2713.70 39.02 o 3 11 0 2462.44 2531.49 36.48 o 4 11 0 72.47 69.33 14.00 o 5 11 0 800.63 803.18 26.07 o 6 11 0 844.60 847.53 31.63 o 7 11 0 116.86 135.62 22.51 o 8 11 0 12.64 15.43 22.43 o 9 11 0 563.34 574.90 36.30 o 10 11 0 109.23 108.68 31.79 o 11 11 0 1079.61 1174.76 87.98 o 0 12 0 84.29 61.69 17.51 o 1 12 0 930.31 953.69 24.17 o 2 12 0 822.71 849.80 25.47 o 3 12 0 5.36 -0.06 16.98 o 4 12 0 554.61 488.72 24.78 o 5 12 0 121.05 110.76 19.37 o 6 12 0 188.56 165.59 22.57 o 7 12 0 0.72 5.91 21.54 o 8 12 0 1028.72 990.87 38.36 o 9 12 0 103.52 86.31 29.39 o 10 12 0 495.73 477.64 37.70 o 11 12 0 220.03 234.22 37.73 o 1 13 0 4.53 20.17 18.26 o 2 13 0 172.95 161.27 19.69 o 3 13 0 160.82 147.72 20.20 o 4 13 0 38.57 45.65 19.92 o 5 13 0 522.52 538.74 28.61 o 6 13 0 1.45 -12.23 21.33 o 7 13 0 598.10 557.21 32.23 o 8 13 0 11.02 -8.62 24.82 o 9 13 0 1.91 13.42 29.17 o 10 13 0 294.58 282.91 37.05 o 0 14 0 346.92 330.34 34.83 o 1 14 0 56.41 52.06 20.18 o 2 14 0 80.26 70.87 21.74 o 3 14 0 43.99 19.86 19.22 o 4 14 0 225.15 205.17 22.95 o 5 14 0 776.08 766.88 33.94 o 6 14 0 312.75 310.08 28.19 o 7 14 0 888.59 831.01 37.59 o 8 14 0 294.33 275.56 31.36 o 9 14 0 280.78 321.45 36.99 o 1 15 0 705.17 700.38 34.13 o 2 15 0 1482.62 1612.33 83.18 o 3 15 0 1144.28 1068.74 52.28 o 4 15 0 954.82 911.52 36.49 o 5 15 0 1227.40 1229.39 43.69 o 6 15 0 172.17 150.72 26.96 o 7 15 0 138.54 130.08 27.48 o 8 15 0 12.23 23.55 28.85 o 0 16 0 497.16 550.16 59.16 o 1 16 0 157.69 124.73 26.48 o 2 16 0 666.30 595.75 34.19 o 3 16 0 322.51 330.00 27.88 o 4 16 0 5.71 -33.23 22.78 o 5 16 0 107.18 113.97 26.83 o 6 16 0 165.37 151.31 28.48 o 7 16 0 44.22 41.16 28.48 o 1 17 0 5.74 -6.24 26.10 o 2 17 0 311.12 315.19 34.87 o 3 17 0 13.69 15.69 26.73 o 4 17 0 357.89 362.13 31.33 o 5 17 0 49.23 52.41 27.50 o 6 17 0 50.59 63.24 28.18 o 0 18 0 14.84 22.55 38.80 o 1 18 0 0.00 -32.65 27.07 o 2 18 0 68.27 73.50 29.88 o 3 18 0 15.09 2.90 28.19 o 4 18 0 50.76 66.01 28.62 o -14 1 1 246.22 212.91 51.03 o -13 1 1 117.11 122.50 43.77 o -12 1 1 591.50 596.76 37.53 o -11 1 1 124.48 90.30 23.67 o -10 1 1 197.84 198.92 23.58 o -9 1 1 113.41 84.57 20.73 o -8 1 1 446.58 538.55 30.16 o -7 1 1 103.60 75.24 15.49 o -6 1 1 4714.43 4768.17 68.22 o -5 1 1 11578.58 11450.25 140.11 o -4 1 1 1286.90 1291.69 23.75 o -3 1 1 858.13 864.21 14.56 o -2 1 1 114.48 104.02 3.93 o 0 1 1 541.67 -0.69 0.68 o 1 1 1 3293.12 3048.12 68.97 o 2 1 1 287.63 306.20 6.84 o 3 1 1 8641.01 9246.62 93.66 o 4 1 1 4712.53 4564.86 60.72 o 5 1 1 11139.34 12193.01 174.31 o 6 1 1 3897.82 3965.03 91.40 o 7 1 1 11763.83 11677.69 195.71 o 8 1 1 425.38 389.09 35.87 o 9 1 1 5903.01 5930.10 98.02 o 10 1 1 2442.81 2414.36 55.65 o 11 1 1 1393.22 1432.25 72.60 o 12 1 1 1280.22 1237.45 48.20 o 13 1 1 127.51 146.29 36.99 o 14 1 1 66.33 83.00 49.68 o -14 2 1 347.37 300.88 52.89 o -13 2 1 2812.01 2941.75 90.96 o -12 2 1 1181.21 1194.99 50.32 o -11 2 1 4188.36 4186.14 83.76 o -10 2 1 571.92 580.73 29.55 o -9 2 1 18165.25 18145.56 259.64 o -8 2 1 7811.71 7546.14 110.80 o -7 2 1 1036.77 878.51 58.31 o -6 2 1 24.54 53.49 11.40 o -5 2 1 72.11 96.59 10.30 o -4 2 1 4506.72 4761.46 70.01 o -3 2 1 5502.35 6083.19 67.21 o -2 2 1 58623.22 58619.68 637.18 o -1 2 1 3.08 1.91 1.62 o 0 2 1 704.46 773.11 14.57 o 1 2 1 31004.16 31769.86 289.80 o 2 2 1 4574.98 4915.57 79.40 o 3 2 1 4070.73 3655.24 39.29 o 4 2 1 3230.68 3577.48 58.93 o 5 2 1 2968.33 2881.14 74.16 o 6 2 1 21227.01 21383.95 299.09 o 7 2 1 346.47 427.38 32.97 o 8 2 1 1410.61 1384.38 38.43 o 9 2 1 4825.91 4846.29 182.50 o 10 2 1 1079.05 1204.54 75.37 o 11 2 1 1900.79 2025.17 66.97 o 12 2 1 670.70 662.65 42.82 o 13 2 1 637.35 639.78 45.22 o 14 2 1 2438.47 2405.31 182.46 o -14 3 1 970.73 910.25 91.72 o -13 3 1 801.85 872.21 66.83 o -12 3 1 39.09 46.48 30.89 o -11 3 1 749.85 729.61 52.43 o -10 3 1 2156.03 2196.85 105.95 o -9 3 1 304.54 295.89 39.37 o -8 3 1 4776.34 4798.11 79.45 o -7 3 1 299.96 274.58 16.29 o -6 3 1 7725.25 7970.20 104.00 o -5 3 1 21153.24 21520.61 261.69 o -4 3 1 2709.44 2508.49 44.65 o -3 3 1 569.37 484.94 16.17 o -2 3 1 21926.62 22190.90 203.86 o -1 3 1 108.79 93.88 3.65 o 0 3 1 20929.20 21217.26 173.46 o 1 3 1 166.24 139.52 4.70 o 2 3 1 278.30 216.30 6.03 o 3 3 1 31566.06 33787.59 319.42 o 4 3 1 12815.90 13440.94 151.87 o 5 3 1 8862.74 9931.68 132.00 o 6 3 1 80.85 100.57 11.82 o 7 3 1 7356.05 7353.87 159.23 o 8 3 1 2048.05 2191.35 85.35 o 9 3 1 3634.57 3499.44 105.34 o 10 3 1 741.86 777.89 32.68 o 11 3 1 1731.02 1758.82 100.20 o 12 3 1 2728.38 2688.36 77.23 o 13 3 1 11.08 -0.40 34.60 o -14 4 1 9.91 3.40 40.46 o -13 4 1 35.27 27.10 32.96 o -12 4 1 410.46 429.60 39.66 o -11 4 1 3990.18 3983.15 91.09 o -10 4 1 461.68 493.57 35.89 o -9 4 1 2010.69 1973.77 47.29 o -8 4 1 11660.23 11524.79 167.42 o -7 4 1 1994.97 1866.94 64.24 o -6 4 1 863.89 851.99 36.99 o -5 4 1 2.29 19.27 9.84 o -4 4 1 18.20 28.88 5.09 o -3 4 1 7763.54 7464.71 110.52 o -2 4 1 199.26 193.00 5.28 o -1 4 1 131.45 207.20 7.86 o 0 4 1 61302.18 62503.88 544.71 o 1 4 1 12910.82 13297.65 133.94 o 2 4 1 39.98 15.41 4.26 o 3 4 1 6928.00 7444.53 75.19 o 4 4 1 5186.61 5957.71 72.50 o 5 4 1 892.52 848.20 27.88 o 6 4 1 7946.72 8536.91 106.09 o 7 4 1 800.17 684.70 34.36 o 8 4 1 614.18 659.24 24.34 o 9 4 1 1093.98 1212.00 33.14 o 10 4 1 327.80 330.58 26.35 o 11 4 1 287.03 321.24 34.19 o 12 4 1 72.00 47.92 32.29 o 13 4 1 27.09 45.48 34.84 o -14 5 1 85.04 91.42 34.62 o -13 5 1 153.48 132.92 33.14 o -12 5 1 651.18 648.46 39.21 o -11 5 1 172.03 140.69 28.25 o -10 5 1 86.25 106.27 23.92 o -9 5 1 5.17 7.17 18.01 o -8 5 1 341.17 378.11 19.24 o -7 5 1 218.03 199.10 15.11 o -6 5 1 79.35 72.46 11.39 o -5 5 1 51.71 50.94 8.23 o -4 5 1 16.74 33.75 5.60 o -3 5 1 18.02 11.02 2.99 o -2 5 1 3376.63 3790.55 39.41 o -1 5 1 1951.52 2153.08 27.28 o 0 5 1 16618.79 18082.87 158.61 o 1 5 1 86.77 112.64 5.75 o 2 5 1 19.18 13.20 5.26 o 3 5 1 6216.56 6600.75 86.23 o 4 5 1 382.89 354.54 11.52 o 5 5 1 6771.68 6885.11 76.29 o 6 5 1 7490.98 8201.80 120.14 o 7 5 1 4386.96 4229.27 65.83 o 8 5 1 193.07 241.69 17.84 o 9 5 1 936.96 944.16 33.75 o 10 5 1 1189.97 1175.72 50.26 o 11 5 1 110.95 75.63 30.79 o 12 5 1 46.30 33.35 33.07 o 13 5 1 707.62 784.89 49.58 o -13 6 1 708.06 778.10 44.49 o -12 6 1 538.50 536.26 37.72 o -11 6 1 1340.53 1255.81 47.14 o -10 6 1 430.87 369.98 28.99 o -9 6 1 2613.10 2639.90 56.08 o -8 6 1 5571.75 5727.86 85.46 o -7 6 1 297.07 291.94 21.52 o -6 6 1 5.57 2.41 10.00 o -5 6 1 1258.29 1394.05 29.90 o -4 6 1 2978.59 2984.50 37.61 o -3 6 1 436.84 498.03 13.77 o -2 6 1 12095.61 11732.68 120.41 o -1 6 1 3911.37 4196.23 46.40 o 0 6 1 3412.36 3457.89 37.60 o 1 6 1 3419.52 2983.54 37.49 o 2 6 1 27.55 1.37 5.73 o 3 6 1 731.91 618.90 13.38 o 4 6 1 2689.97 2523.23 31.69 o 5 6 1 1418.68 1480.86 38.65 o 6 6 1 2448.96 2450.19 42.17 o 7 6 1 427.16 423.88 18.05 o 8 6 1 3.54 -5.87 17.83 o 9 6 1 13.77 13.37 18.95 o 10 6 1 313.45 378.26 31.27 o 11 6 1 604.69 591.17 39.18 o 12 6 1 151.69 139.63 32.45 o 13 6 1 51.63 37.72 40.38 o -13 7 1 926.00 1047.44 74.11 o -12 7 1 254.46 244.40 33.70 o -11 7 1 637.17 676.31 37.59 o -10 7 1 2908.45 2828.14 128.45 o -9 7 1 294.83 321.61 38.23 o -8 7 1 4979.84 4730.10 74.78 o -7 7 1 945.94 881.80 26.28 o -6 7 1 2540.49 2666.09 47.82 o -5 7 1 16620.38 16841.62 182.18 o -4 7 1 76.73 86.37 8.47 o -3 7 1 284.47 293.27 9.90 o -2 7 1 24746.92 25188.46 257.16 o -1 7 1 56.62 61.67 6.38 o 0 7 1 17338.90 16967.08 269.44 o 1 7 1 211.29 276.59 9.17 o 2 7 1 1348.44 1523.58 23.50 o 3 7 1 12487.93 12472.75 131.52 o 4 7 1 2490.98 2532.87 37.59 o 5 7 1 211.01 235.75 12.43 o 6 7 1 47.98 45.12 12.93 o 7 7 1 478.66 449.64 20.49 o 8 7 1 772.43 870.96 41.31 o 9 7 1 477.08 465.37 29.24 o 10 7 1 71.54 66.42 26.41 o 11 7 1 362.39 387.05 34.71 o 12 7 1 2065.09 2233.75 73.64 o 13 7 1 51.52 44.09 41.93 o -13 8 1 58.89 80.05 39.19 o -12 8 1 100.67 144.72 37.81 o -11 8 1 2282.58 2285.81 62.13 o -10 8 1 1346.25 1248.52 44.88 o -9 8 1 1723.55 1639.67 47.41 o -8 8 1 9425.35 9391.31 162.69 o -7 8 1 6606.57 6396.25 101.76 o -6 8 1 6050.70 6068.60 82.16 o -5 8 1 633.79 608.61 17.30 o -4 8 1 704.50 851.31 22.42 o -3 8 1 12009.72 11607.44 148.94 o -2 8 1 990.15 1036.94 20.74 o -1 8 1 7.29 12.34 6.51 o 0 8 1 28482.90 29041.92 370.40 o 1 8 1 17960.84 17824.98 208.50 o 2 8 1 94.69 117.87 9.56 o 3 8 1 940.69 931.55 18.68 o 4 8 1 732.35 711.68 18.19 o 5 8 1 2490.24 2551.79 43.09 o 6 8 1 3489.42 3408.55 59.27 o 7 8 1 2056.85 2020.77 55.83 o 8 8 1 331.28 360.81 26.04 o 9 8 1 1997.97 2119.41 67.05 o 10 8 1 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