#------------------------------------------------------------------------------ #$Date: 2009-09-11 11:49:26 +0300 (Fri, 11 Sep 2009) $ #$Revision: 819 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2222412.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_2222412_Fobs loop_ _publ_author_name 'Fun, Hoong-Kun' 'Goh, Jia Hao' 'Padaki, Mahesh' 'Malladi, Shridhar' 'Isloor, Arun M.' _publ_section_title ; (E)-1-(4-Bromophenyl)ethan-1-one semicarbazone ; _journal_coeditor_code NG2596 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1591 _journal_page_last o1592 _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 102.953 _cell_angle_gamma 90.000 _cell_length_a 17.6700 _cell_length_b 7.3426 _cell_length_c 7.9082 _exptl_crystal_F_000 512.00 _reflns_d_resolution_high 0.7073 _[local]_cod_data_source_file ng2596Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sm4_0m in P2(1)/c (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 205.48 _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 2177.29 -0.55 0.55 o 2 0 0 7282.31 7972.04 189.02 o 3 0 0 2781.79 2789.68 58.45 o 4 0 0 1699.44 1849.35 36.48 o 5 0 0 2857.87 2969.57 57.29 o 6 0 0 1802.54 1858.76 37.80 o 7 0 0 45.45 45.66 8.16 o 8 0 0 349.87 496.37 17.05 o 9 0 0 11.30 6.84 11.23 o 10 0 0 1798.60 2096.84 44.93 o 11 0 0 6926.10 7661.80 146.17 o 12 0 0 889.48 937.74 27.66 o 13 0 0 6918.39 7644.73 163.49 o 14 0 0 4553.53 4965.10 130.60 o 15 0 0 3441.53 3958.58 154.67 o 16 0 0 1561.53 1601.88 68.83 o 17 0 0 185.51 124.07 31.81 o 18 0 0 569.40 655.80 43.06 o 19 0 0 965.40 1168.16 90.65 o 20 0 0 185.03 236.78 41.26 o 21 0 0 83.61 51.83 41.97 o 22 0 0 0.23 4.77 43.75 o 23 0 0 42.69 -15.90 45.55 o 24 0 0 181.36 195.89 48.08 o 1 1 0 101.55 148.18 5.87 o 2 1 0 3.64 3.66 3.06 o 3 1 0 2517.36 2958.93 80.89 o 4 1 0 268.54 270.80 11.39 o 5 1 0 5237.09 5934.78 89.96 o 6 1 0 2339.25 2523.13 46.61 o 7 1 0 381.80 394.54 12.64 o 8 1 0 3257.72 3850.52 60.85 o 9 1 0 657.94 745.77 30.07 o 10 1 0 982.47 1308.55 24.40 o 11 1 0 33.82 101.81 10.37 o 12 1 0 417.46 473.97 15.33 o 13 1 0 5.48 -2.39 11.44 o 14 1 0 340.99 496.05 18.20 o 15 1 0 0.91 -15.96 15.96 o 16 1 0 99.09 88.57 17.77 o 17 1 0 483.83 728.47 27.95 o 18 1 0 37.66 26.24 21.20 o 19 1 0 280.26 384.46 29.45 o 20 1 0 9.52 -19.51 26.73 o 21 1 0 229.99 238.61 30.58 o 22 1 0 60.08 82.61 30.87 o 23 1 0 67.26 105.47 38.30 o 24 1 0 23.31 72.57 37.97 o 0 2 0 4479.46 6987.40 179.86 o 1 2 0 10152.64 16006.63 269.69 o 2 2 0 2452.38 3383.72 54.49 o 3 2 0 10383.94 14279.15 235.72 o 4 2 0 721.56 934.29 21.00 o 5 2 0 1966.76 2046.55 44.73 o 6 2 0 794.31 1254.08 30.58 o 7 2 0 633.65 688.22 17.96 o 8 2 0 4.77 19.55 9.79 o 9 2 0 24.15 26.74 10.93 o 10 2 0 675.05 654.88 22.19 o 11 2 0 2564.19 3013.61 61.62 o 12 2 0 1866.84 1922.58 40.72 o 13 2 0 1346.74 1461.85 35.01 o 14 2 0 1704.26 1657.75 57.84 o 15 2 0 1487.72 1558.12 38.22 o 16 2 0 854.66 940.52 30.98 o 17 2 0 171.94 140.47 21.61 o 18 2 0 902.79 986.33 41.21 o 19 2 0 73.57 21.48 28.97 o 20 2 0 27.87 1.44 35.33 o 21 2 0 63.94 125.35 38.91 o 22 2 0 1.79 -9.99 43.26 o 23 2 0 3.75 76.51 42.90 o 1 3 0 2341.27 3629.77 68.39 o 2 3 0 13.01 30.67 6.04 o 3 3 0 8287.65 12017.10 189.18 o 4 3 0 4017.73 4932.09 79.75 o 5 3 0 3424.11 4005.38 81.14 o 6 3 0 10328.02 13182.98 255.38 o 7 3 0 5185.62 5549.90 125.27 o 8 3 0 3665.23 3987.06 83.43 o 9 3 0 3989.88 3929.19 76.26 o 10 3 0 3828.92 4051.36 79.08 o 11 3 0 800.63 746.59 33.70 o 12 3 0 958.74 864.66 29.47 o 13 3 0 966.04 970.16 31.46 o 14 3 0 534.92 773.21 30.05 o 15 3 0 336.75 394.71 24.73 o 16 3 0 480.52 699.86 46.33 o 17 3 0 876.34 805.07 58.02 o 18 3 0 409.50 531.26 47.72 o 19 3 0 407.23 471.54 35.42 o 20 3 0 921.90 969.64 62.64 o 21 3 0 402.22 564.87 43.13 o 22 3 0 351.02 356.24 45.97 o 23 3 0 480.36 490.88 62.72 o 0 4 0 25.27 39.40 15.78 o 1 4 0 178.88 254.62 12.06 o 2 4 0 165.74 267.72 11.42 o 3 4 0 45.30 65.93 8.89 o 4 4 0 208.78 343.90 12.68 o 5 4 0 576.91 826.67 22.71 o 6 4 0 84.46 147.66 13.81 o 7 4 0 55.60 101.51 14.09 o 8 4 0 72.58 110.07 17.34 o 9 4 0 41.30 75.02 19.65 o 10 4 0 1.54 39.33 19.54 o 11 4 0 46.62 113.87 22.67 o 12 4 0 4.92 -9.63 22.14 o 13 4 0 9.27 2.13 23.84 o 14 4 0 22.61 30.47 26.62 o 15 4 0 11.96 -27.48 27.54 o 16 4 0 0.05 -26.70 33.82 o 17 4 0 79.27 101.60 42.60 o 18 4 0 11.19 -3.83 39.19 o 19 4 0 18.29 -12.39 41.63 o 20 4 0 20.94 14.08 67.56 o 21 4 0 0.35 -31.57 75.14 o 22 4 0 41.34 34.59 50.44 o 1 5 0 27.56 24.49 10.62 o 2 5 0 1547.19 2329.09 44.48 o 3 5 0 4461.24 5919.09 102.24 o 4 5 0 1858.29 2358.45 45.23 o 5 5 0 2250.76 2619.60 49.44 o 6 5 0 2808.76 2969.07 60.13 o 7 5 0 2622.77 3082.23 67.82 o 8 5 0 3726.64 3991.42 96.06 o 9 5 0 2451.30 2739.32 70.79 o 10 5 0 1686.59 1548.17 48.28 o 11 5 0 2200.82 2578.70 75.75 o 12 5 0 1698.25 1764.99 54.87 o 13 5 0 15.71 -4.90 28.44 o 14 5 0 151.63 217.80 34.44 o 15 5 0 52.25 44.56 35.25 o 16 5 0 18.02 -18.19 36.87 o 17 5 0 243.74 255.74 43.63 o 18 5 0 131.75 143.56 44.49 o 19 5 0 470.98 693.15 70.67 o 20 5 0 259.79 313.73 65.28 o 21 5 0 384.64 473.93 91.16 o 0 6 0 2734.82 3022.39 87.95 o 1 6 0 422.26 653.64 23.60 o 2 6 0 2321.41 2726.90 52.46 o 3 6 0 4561.17 6229.70 108.61 o 4 6 0 401.28 496.63 19.65 o 5 6 0 124.96 147.58 14.47 o 6 6 0 174.52 183.38 19.36 o 7 6 0 12.72 -5.31 17.61 o 8 6 0 215.82 314.57 27.25 o 9 6 0 36.18 34.13 22.55 o 10 6 0 724.22 868.59 50.93 o 11 6 0 1097.57 1131.32 49.48 o 12 6 0 421.04 565.40 42.20 o 13 6 0 967.57 928.41 49.27 o 14 6 0 384.35 382.54 55.74 o 15 6 0 240.51 176.21 52.25 o 16 6 0 943.33 974.53 199.43 o 17 6 0 432.19 590.69 67.01 o 18 6 0 180.45 97.64 60.36 o 19 6 0 69.90 69.81 62.82 o 1 7 0 0.39 -0.18 13.96 o 2 7 0 134.07 233.07 17.45 o 3 7 0 428.30 694.79 25.91 o 4 7 0 382.27 585.54 24.06 o 5 7 0 9.12 -10.15 19.20 o 6 7 0 143.89 195.83 24.08 o 7 7 0 370.08 413.81 28.55 o 8 7 0 293.82 432.71 29.82 o 9 7 0 323.87 357.82 46.23 o 10 7 0 181.31 270.08 34.39 o 11 7 0 213.61 158.49 45.39 o 12 7 0 148.32 231.97 49.55 o 13 7 0 64.57 39.35 119.67 o 14 7 0 8.37 -50.28 50.28 o 15 7 0 4.95 41.68 53.78 o 16 7 0 18.43 -37.61 56.34 o 17 7 0 95.68 225.88 63.27 o 0 8 0 2164.02 2936.38 77.52 o 1 8 0 1522.77 1624.74 42.53 o 2 8 0 1796.34 2002.50 51.29 o 3 8 0 1427.42 1185.03 43.82 o 4 8 0 857.80 1093.84 42.72 o 5 8 0 357.01 365.52 29.51 o 6 8 0 341.22 607.97 53.86 o 7 8 0 5.59 -30.84 30.84 o 8 8 0 184.78 193.37 45.52 o 9 8 0 600.63 929.17 64.19 o 10 8 0 162.10 77.72 47.01 o 11 8 0 410.99 282.88 53.77 o 12 8 0 648.74 571.83 62.28 o 13 8 0 601.16 472.51 62.47 o 14 8 0 926.50 849.03 144.20 o 15 8 0 666.58 586.87 69.56 o 1 9 0 86.56 72.46 23.09 o 2 9 0 4.27 -3.39 29.96 o 3 9 0 130.13 100.10 32.99 o 4 9 0 309.72 449.84 39.79 o 5 9 0 29.81 16.96 32.91 o 6 9 0 226.27 238.65 38.67 o 7 9 0 296.16 294.88 40.78 o 8 9 0 23.15 9.76 47.88 o 9 9 0 291.76 283.93 55.80 o 10 9 0 80.07 40.86 52.11 o 11 9 0 0.99 28.82 90.55 o 12 9 0 74.77 -1.47 74.71 o 2 10 0 72.08 19.90 65.81 o 3 10 0 317.33 554.68 85.97 o 4 10 0 58.06 64.93 48.68 o 5 10 0 194.56 235.85 41.00 o 6 10 0 39.04 2.45 38.66 o -24 1 1 474.31 590.01 41.99 o -23 1 1 483.04 669.54 41.75 o -22 1 1 568.34 659.63 35.42 o -21 1 1 866.57 943.37 46.50 o -20 1 1 328.65 357.58 29.06 o -19 1 1 590.73 735.67 32.26 o -18 1 1 1104.82 1088.68 49.48 o -17 1 1 294.59 291.14 19.98 o -16 1 1 154.68 184.64 17.86 o -15 1 1 67.04 -15.41 15.41 o -14 1 1 83.17 20.68 14.05 o -13 1 1 511.43 525.80 15.57 o -12 1 1 2685.40 2774.47 45.38 o -11 1 1 2933.79 2920.78 43.96 o -10 1 1 3642.95 3584.24 56.72 o -9 1 1 7511.74 8293.90 116.33 o -8 1 1 7717.49 8105.19 113.39 o -7 1 1 5452.67 5681.56 79.97 o -6 1 1 7746.76 8788.76 121.96 o -5 1 1 6209.03 7070.81 98.21 o -4 1 1 5544.93 5737.25 88.14 o -3 1 1 13534.18 15368.29 263.24 o -2 1 1 1349.87 1737.54 31.50 o -1 1 1 5310.41 1244.23 25.50 o 0 1 1 5225.91 1195.56 81.39 o 1 1 1 1331.93 1641.08 71.16 o 2 1 1 13354.75 14630.00 427.10 o 3 1 1 5469.74 5578.34 157.37 o 4 1 1 6208.37 6659.63 99.06 o 5 1 1 7737.75 8531.37 135.69 o 6 1 1 5415.29 5627.74 90.90 o 7 1 1 7770.22 8204.73 131.51 o 8 1 1 7567.70 8236.93 132.73 o 9 1 1 3664.25 3544.51 60.36 o 10 1 1 2913.73 2969.37 52.18 o 11 1 1 2677.12 2767.93 49.91 o 12 1 1 511.11 573.37 19.28 o 13 1 1 81.55 -9.54 13.62 o 14 1 1 67.49 -6.11 14.47 o 15 1 1 153.38 186.43 16.56 o 16 1 1 289.43 302.82 22.11 o 17 1 1 1087.64 1123.97 41.76 o 18 1 1 595.69 769.47 30.59 o 19 1 1 331.24 376.67 30.25 o 20 1 1 871.08 1012.50 40.90 o 21 1 1 569.30 676.85 36.54 o 22 1 1 484.54 651.38 73.56 o 23 1 1 474.84 553.92 41.66 o -24 2 1 31.33 35.97 53.82 o -23 2 1 17.17 40.12 40.94 o -22 2 1 7.96 28.31 38.75 o -21 2 1 73.71 92.74 37.60 o -20 2 1 59.57 -3.72 34.42 o -19 2 1 151.65 124.21 28.89 o -18 2 1 918.01 903.53 32.01 o -17 2 1 360.06 300.36 22.47 o -16 2 1 906.72 1004.65 31.53 o -15 2 1 2403.44 2381.70 59.14 o -14 2 1 1522.22 1544.36 43.19 o -13 2 1 1388.26 1338.17 42.38 o -12 2 1 1904.96 1885.41 39.71 o -11 2 1 789.65 848.63 23.67 o -10 2 1 438.32 483.88 18.01 o -9 2 1 1407.79 1636.58 35.73 o -8 2 1 102.99 2.15 7.26 o -7 2 1 669.17 384.23 11.55 o -6 2 1 314.68 376.33 12.39 o -5 2 1 3170.11 3340.03 60.21 o -4 2 1 2558.37 2553.99 49.85 o -3 2 1 2545.91 3212.01 56.35 o -2 2 1 6724.10 9025.05 141.95 o -1 2 1 8754.40 11947.48 197.86 o 0 2 1 8690.63 11647.24 226.81 o 1 2 1 6763.33 9005.54 163.54 o 2 2 1 2550.44 3175.48 65.09 o 3 2 1 2601.27 2483.82 50.77 o 4 2 1 3134.57 3148.40 63.58 o 5 2 1 315.63 380.85 14.07 o 6 2 1 654.94 376.88 12.62 o 7 2 1 103.69 -2.53 9.12 o 8 2 1 1417.65 1670.91 36.51 o 9 2 1 436.44 481.28 18.46 o 10 2 1 785.13 876.41 26.30 o 11 2 1 1886.37 1924.90 43.71 o 12 2 1 1385.32 1359.17 35.94 o 13 2 1 1538.18 1544.86 50.77 o 14 2 1 2420.37 2381.09 55.40 o 15 2 1 908.17 980.72 34.32 o 16 2 1 354.40 268.38 24.70 o 17 2 1 908.66 897.05 38.44 o 18 2 1 153.44 104.84 29.40 o 19 2 1 59.41 59.84 31.28 o 20 2 1 74.79 43.15 33.51 o 21 2 1 8.12 29.12 40.71 o 22 2 1 16.90 -25.12 42.42 o 23 2 1 31.05 33.89 51.62 o -23 3 1 75.57 113.57 61.85 o -22 3 1 86.62 88.02 41.78 o -21 3 1 110.39 54.14 39.15 o -20 3 1 99.00 37.49 31.60 o -19 3 1 29.53 -28.21 28.21 o -18 3 1 162.77 104.73 27.96 o -17 3 1 23.02 0.42 22.24 o -16 3 1 52.49 -2.02 21.12 o -15 3 1 129.50 2.61 19.54 o -14 3 1 73.70 10.34 18.12 o -13 3 1 89.25 58.17 20.52 o -12 3 1 974.86 993.72 32.92 o -11 3 1 280.95 332.89 37.12 o -10 3 1 677.72 764.31 33.80 o -9 3 1 711.69 629.44 20.99 o -8 3 1 676.72 581.74 18.96 o -7 3 1 1493.00 1607.64 38.40 o -6 3 1 824.05 538.76 19.64 o -5 3 1 895.51 1163.51 29.20 o -4 3 1 298.31 397.03 11.90 o -3 3 1 2181.45 1459.25 26.43 o -2 3 1 407.01 621.45 28.45 o -1 3 1 637.95 421.40 12.68 o 0 3 1 650.95 446.57 22.10 o 1 3 1 402.83 605.20 22.32 o 2 3 1 2228.13 1440.07 28.23 o 3 3 1 302.46 413.35 15.99 o 4 3 1 893.48 1110.43 27.34 o 5 3 1 808.03 586.32 19.42 o 6 3 1 1474.64 1697.51 39.04 o 7 3 1 687.92 704.11 31.43 o 8 3 1 716.02 672.87 23.02 o 9 3 1 682.65 780.37 27.72 o 10 3 1 279.05 301.11 17.64 o 11 3 1 966.63 984.10 29.79 o 12 3 1 91.12 39.71 17.50 o 13 3 1 72.50 -8.15 18.21 o 14 3 1 128.29 2.20 19.89 o 15 3 1 52.70 -4.68 21.27 o 16 3 1 22.54 10.09 23.08 o 17 3 1 166.08 99.33 25.81 o 18 3 1 28.98 20.90 29.17 o 19 3 1 97.49 109.45 32.25 o 20 3 1 108.56 120.56 34.73 o 21 3 1 87.30 46.68 41.93 o 22 3 1 76.81 77.73 52.24 o -22 4 1 2.11 -35.91 68.16 o -21 4 1 63.31 19.34 46.48 o -20 4 1 122.51 70.27 44.80 o -19 4 1 268.84 240.23 64.97 o -18 4 1 1088.40 1061.19 56.50 o -17 4 1 871.34 925.06 51.74 o -16 4 1 1092.14 1024.12 51.01 o -15 4 1 3571.77 3465.09 99.12 o -14 4 1 1524.05 1333.17 48.70 o -13 4 1 1985.81 2096.22 60.20 o -12 4 1 3427.62 3664.49 91.15 o -11 4 1 1680.48 1646.36 49.23 o -10 4 1 611.04 726.55 32.72 o -9 4 1 220.67 226.68 21.14 o -8 4 1 37.75 16.82 19.72 o -7 4 1 537.08 464.56 19.97 o -6 4 1 90.84 47.70 9.15 o -5 4 1 2286.50 2218.99 41.65 o -4 4 1 6423.54 6999.67 118.77 o -3 4 1 4204.54 5063.98 92.77 o -2 4 1 7246.41 9455.28 168.72 o -1 4 1 8132.06 11145.44 176.44 o 0 4 1 8176.57 10815.80 197.65 o 1 4 1 7196.65 9565.27 164.48 o 2 4 1 4221.71 5162.58 97.00 o 3 4 1 6335.37 7126.07 121.03 o 4 4 1 2323.79 2273.80 46.27 o 5 4 1 89.15 43.94 11.84 o 6 4 1 547.68 425.56 24.66 o 7 4 1 38.45 16.91 13.27 o 8 4 1 217.13 226.29 17.59 o 9 4 1 608.32 756.93 31.17 o 10 4 1 1697.20 1660.78 48.83 o 11 4 1 3442.82 3797.29 93.20 o 12 4 1 1991.67 2226.03 62.10 o 13 4 1 1511.87 1376.04 47.02 o 14 4 1 3547.26 3624.06 102.96 o 15 4 1 1098.34 1047.58 77.21 o 16 4 1 868.12 946.80 50.55 o 17 4 1 1095.46 1113.28 70.69 o 18 4 1 267.32 329.30 58.34 o 19 4 1 123.60 171.28 59.73 o 20 4 1 63.59 98.34 61.34 o 21 4 1 2.08 41.61 50.20 o -21 5 1 151.20 141.69 50.53 o -20 5 1 98.03 76.41 69.98 o -19 5 1 171.08 211.79 67.05 o -18 5 1 97.09 66.47 43.25 o -17 5 1 26.18 -0.14 39.49 o -16 5 1 106.04 71.92 37.99 o -15 5 1 75.26 52.14 34.76 o -14 5 1 8.75 -3.88 31.28 o -13 5 1 37.79 -5.06 28.95 o -12 5 1 234.49 69.99 25.31 o -11 5 1 127.80 153.43 25.32 o -10 5 1 277.38 339.45 26.66 o -9 5 1 645.91 667.35 31.21 o -8 5 1 852.55 974.68 32.26 o -7 5 1 254.80 364.67 20.55 o -6 5 1 1563.23 1805.59 34.92 o -5 5 1 635.45 737.65 20.35 o -4 5 1 137.72 59.82 10.74 o -3 5 1 662.70 796.75 21.98 o -2 5 1 35.72 58.89 10.71 o -1 5 1 27.05 -9.44 9.44 o 0 5 1 27.26 2.25 10.48 o 1 5 1 36.31 49.47 11.48 o 2 5 1 661.80 734.12 23.17 o 3 5 1 140.45 68.99 11.35 o 4 5 1 629.76 727.64 26.11 o 5 5 1 1567.42 1832.15 41.12 o 6 5 1 253.38 371.56 20.08 o 7 5 1 851.07 1042.11 32.58 o 8 5 1 652.51 681.36 27.76 o 9 5 1 274.74 272.94 23.94 o 10 5 1 128.43 133.96 22.85 o 11 5 1 229.56 129.41 24.49 o 12 5 1 38.07 -4.00 26.84 o 13 5 1 8.60 13.35 47.09 o 14 5 1 74.83 -3.06 42.48 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