#------------------------------------------------------------------------------ #$Date: 2009-10-12 18:56:40 +0300 (Mon, 12 Oct 2009) $ #$Revision: 830 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2222974.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_2222974_Fobs loop_ _publ_author_name 'Fun, Hoong-Kun' 'Balasubramani, Kasthuri' 'Vijesh, A. M.' 'Malladii, Shridhar' 'Isloor, Arun M.' _publ_section_title ; (1Z)-1-(2,4-Dichlorophenyl)ethan-1-one semicarbazone ; _journal_coeditor_code BQ2153 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2072 _journal_volume 65 _journal_year 2009 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 98.852 _cell_angle_gamma 90.000 _cell_length_a 37.8079 _cell_length_b 3.8097 _cell_length_c 14.4920 _exptl_crystal_F_000 1008.00 _reflns_d_resolution_high 0.6338 _[local]_cod_data_source_file bq2153Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' pa2_0m in C2/c (100K' _shelx_refln_list_code 4 _shelx_f_calc_maximum 275.42 _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' '-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 2 0 0 1351.80 -0.42 0.45 o 4 0 0 289.31 347.26 8.71 o 6 0 0 1875.18 2183.49 28.03 o 8 0 0 1159.86 1419.90 20.87 o 10 0 0 40498.86 44682.84 490.59 o 12 0 0 15087.73 17461.75 185.88 o 14 0 0 2044.38 2178.95 26.82 o 16 0 0 1023.68 1264.55 18.74 o 18 0 0 30741.83 36436.09 342.16 o 20 0 0 44538.00 53667.26 528.39 o 22 0 0 657.71 720.78 18.69 o 24 0 0 4587.59 6004.96 60.54 o 26 0 0 1819.53 2227.80 29.10 o 28 0 0 6539.74 6898.34 81.22 o 30 0 0 11111.37 12046.97 132.50 o 32 0 0 635.38 788.95 22.47 o 34 0 0 314.26 293.75 15.87 o 36 0 0 81.97 102.94 12.31 o 38 0 0 8.35 69.66 15.63 o 40 0 0 6433.04 6359.01 125.55 o 42 0 0 61.05 197.40 25.16 o 44 0 0 12.76 31.10 16.70 o 46 0 0 2.10 6.40 15.58 o 48 0 0 1569.76 1449.17 62.03 o 50 0 0 544.49 572.37 91.18 o 52 0 0 158.38 146.46 74.79 o 54 0 0 34.35 67.66 68.85 o 56 0 0 4100.38 4042.41 315.09 o 58 0 0 2765.05 2978.77 159.75 o 1 1 0 4357.99 4408.63 56.23 o 3 1 0 44970.43 54189.93 501.39 o 5 1 0 3500.97 4162.19 34.67 o 7 1 0 12284.40 14541.41 108.84 o 9 1 0 481.59 437.83 7.43 o 11 1 0 6636.32 7372.68 62.29 o 13 1 0 1120.52 1342.40 16.35 o 15 1 0 5484.57 6453.63 55.10 o 17 1 0 2164.04 3242.23 30.62 o 19 1 0 669.62 733.87 11.73 o 21 1 0 3708.47 3930.89 34.45 o 23 1 0 405.41 404.86 10.08 o 25 1 0 2448.81 2689.71 28.89 o 27 1 0 784.92 959.91 15.31 o 29 1 0 0.06 -2.98 6.79 o 31 1 0 1554.14 1520.36 27.64 o 33 1 0 2546.90 2866.30 37.27 o 35 1 0 177.80 352.44 15.50 o 37 1 0 8.10 6.65 7.95 o 39 1 0 155.25 207.67 14.34 o 41 1 0 3445.62 3510.75 50.07 o 43 1 0 1216.11 1375.53 30.36 o 45 1 0 2563.87 2590.04 60.93 o 47 1 0 298.69 343.09 25.05 o 49 1 0 47.19 47.51 19.33 o 51 1 0 2276.54 2510.14 64.63 o 53 1 0 11.92 40.68 17.57 o 55 1 0 1040.24 1157.13 40.85 o 57 1 0 4.37 43.17 21.89 o 0 2 0 1552.03 1749.47 58.08 o 2 2 0 2546.21 2601.74 41.00 o 4 2 0 1298.86 1457.93 20.85 o 6 2 0 3794.18 4348.47 45.56 o 8 2 0 10.47 49.02 4.13 o 10 2 0 2152.06 2896.32 26.29 o 12 2 0 2361.14 2633.73 25.47 o 14 2 0 2067.73 2532.58 27.63 o 16 2 0 15.76 33.51 4.40 o 18 2 0 190.16 237.24 9.24 o 20 2 0 24.21 23.61 4.70 o 22 2 0 301.88 348.82 13.28 o 24 2 0 6.76 9.58 5.85 o 26 2 0 45.46 60.09 7.94 o 28 2 0 83.42 122.49 10.28 o 30 2 0 481.42 672.96 18.63 o 32 2 0 257.61 390.88 17.77 o 34 2 0 434.45 482.63 20.06 o 36 2 0 48.73 43.96 10.53 o 38 2 0 540.07 571.47 30.88 o 40 2 0 2.76 18.05 13.27 o 42 2 0 243.77 298.32 24.91 o 44 2 0 6.51 24.09 14.64 o 46 2 0 9.11 34.94 16.37 o 48 2 0 98.70 113.69 22.68 o 50 2 0 130.67 157.74 32.69 o 52 2 0 0.02 17.91 17.42 o 54 2 0 9.51 29.16 26.78 o 1 3 0 317.65 528.55 19.22 o 3 3 0 1952.05 2063.16 31.45 o 5 3 0 435.39 473.69 20.35 o 7 3 0 1.17 103.24 7.03 o 9 3 0 841.43 886.51 16.35 o 11 3 0 5120.49 6069.59 67.50 o 13 3 0 4556.38 4877.71 50.62 o 15 3 0 3.75 25.31 5.68 o 17 3 0 1925.31 2346.63 30.67 o 19 3 0 178.68 194.96 10.64 o 21 3 0 960.30 1081.44 21.36 o 23 3 0 2546.18 2908.89 42.79 o 25 3 0 1624.80 1559.28 30.91 o 27 3 0 824.00 825.97 35.50 o 29 3 0 22.46 46.17 11.26 o 31 3 0 9533.38 9939.50 163.71 o 33 3 0 2329.44 2747.76 65.44 o 35 3 0 386.76 431.70 31.27 o 37 3 0 65.75 79.29 19.08 o 39 3 0 10.21 16.71 15.11 o 41 3 0 1703.37 1771.51 47.72 o 43 3 0 4540.16 4783.96 84.37 o 45 3 0 296.62 372.68 29.76 o 47 3 0 450.15 550.24 39.20 o 49 3 0 255.47 201.99 42.82 o 51 3 0 1126.55 1305.24 127.25 o 0 4 0 6286.23 7738.72 222.86 o 2 4 0 4248.41 4909.28 99.44 o 4 4 0 103.26 150.51 11.68 o 6 4 0 141.99 334.38 16.08 o 8 4 0 1319.18 1732.81 30.48 o 10 4 0 3998.76 4367.40 55.27 o 12 4 0 545.04 734.33 31.44 o 14 4 0 839.90 999.45 28.90 o 16 4 0 45.23 39.39 10.90 o 18 4 0 1467.32 1553.83 41.42 o 20 4 0 5250.97 6002.22 95.65 o 22 4 0 357.63 590.64 26.05 o 24 4 0 485.98 652.69 46.33 o 26 4 0 210.68 214.16 21.11 o 28 4 0 214.60 239.42 26.56 o 30 4 0 523.75 557.97 32.92 o 32 4 0 1378.98 1597.54 49.30 o 34 4 0 79.40 83.00 19.11 o 36 4 0 110.17 142.28 23.39 o 38 4 0 869.05 864.07 44.32 o 40 4 0 439.91 551.46 38.40 o 42 4 0 20.51 42.55 27.17 o 44 4 0 124.49 117.23 61.15 o 1 5 0 79.07 115.48 39.76 o 3 5 0 9.78 55.31 47.73 o 5 5 0 46.74 -0.98 40.79 o 7 5 0 47.08 108.55 54.18 o 9 5 0 42.29 46.47 14.39 o 11 5 0 32.84 44.62 15.50 o 13 5 0 460.21 516.48 33.97 o 15 5 0 329.16 363.56 30.78 o 17 5 0 1.35 5.83 14.88 o 19 5 0 157.02 181.56 22.34 o 21 5 0 336.59 428.24 64.79 o 23 5 0 170.70 160.15 23.19 o 25 5 0 31.27 33.00 16.66 o 27 5 0 7.22 6.32 16.76 o 29 5 0 6.37 25.54 17.84 o 31 5 0 19.76 35.82 35.52 o -57 1 1 693.62 656.31 36.55 o -55 1 1 2705.58 2475.08 60.02 o -53 1 1 256.92 274.63 26.65 o -51 1 1 210.78 179.10 21.89 o -49 1 1 1252.85 1170.71 38.84 o -47 1 1 2460.32 2152.54 49.39 o -45 1 1 2953.12 2478.19 48.68 o -43 1 1 800.44 704.23 30.57 o -41 1 1 106.25 82.31 11.83 o -39 1 1 619.85 627.52 20.35 o -37 1 1 4839.13 3751.36 50.47 o -35 1 1 1262.62 1168.22 22.84 o -33 1 1 0.50 -2.47 6.02 o -31 1 1 1475.01 1202.67 19.69 o -29 1 1 1654.09 1320.11 20.21 o -27 1 1 16024.83 12980.08 108.94 o -25 1 1 6328.55 5129.25 44.08 o -23 1 1 6.95 10.23 3.51 o -21 1 1 163.24 244.13 7.45 o -19 1 1 105.42 91.06 4.96 o -17 1 1 10521.48 8344.97 67.80 o -15 1 1 26836.57 22729.91 182.99 o -13 1 1 224.46 187.05 6.95 o -11 1 1 27.17 17.08 4.45 o -9 1 1 1516.65 1457.79 14.99 o -7 1 1 32301.42 25522.30 177.31 o -5 1 1 1598.63 1264.17 12.59 o -3 1 1 6511.12 5596.40 53.43 o -1 1 1 5911.03 5212.11 53.55 o 1 1 1 7952.87 6408.29 56.68 o 3 1 1 75855.29 62850.28 509.95 o 5 1 1 13283.18 11446.25 80.84 o 7 1 1 1.45 0.99 2.07 o 9 1 1 267.15 170.79 5.25 o 11 1 1 632.31 551.66 9.41 o 13 1 1 4467.59 3571.43 34.18 o 15 1 1 5358.32 4201.61 37.20 o 17 1 1 628.42 663.25 10.10 o 19 1 1 6603.48 5668.57 47.41 o 21 1 1 227.53 253.72 7.25 o 23 1 1 2127.20 1753.28 20.37 o 25 1 1 10.04 14.92 4.39 o 27 1 1 0.34 0.46 4.48 o 29 1 1 1262.62 1105.13 19.05 o 31 1 1 80.52 42.83 7.19 o 33 1 1 1438.70 1024.74 20.86 o 35 1 1 77.92 31.73 9.11 o 37 1 1 699.94 635.33 24.47 o 39 1 1 2005.47 1714.04 32.73 o 41 1 1 567.31 537.67 21.40 o 43 1 1 90.60 75.03 13.46 o 45 1 1 197.63 187.94 18.44 o 47 1 1 404.24 463.29 28.69 o 49 1 1 730.00 618.15 32.85 o 51 1 1 210.33 241.47 24.80 o 53 1 1 156.70 167.62 23.19 o 55 1 1 181.61 174.87 24.93 o 57 1 1 419.44 559.79 61.12 o -54 2 1 275.53 245.41 40.26 o -52 2 1 1.24 -4.77 15.49 o -50 2 1 72.24 68.17 19.21 o -48 2 1 2047.98 1733.19 50.05 o -46 2 1 614.18 633.88 32.97 o -44 2 1 519.28 561.32 32.34 o -42 2 1 7.15 12.70 13.78 o -40 2 1 1313.41 1114.87 34.41 o -38 2 1 3876.06 3116.64 49.55 o -36 2 1 317.19 333.65 18.34 o -34 2 1 2908.67 2483.13 39.09 o -32 2 1 3680.38 2732.82 40.43 o -30 2 1 779.00 676.07 18.60 o -28 2 1 4996.95 4038.22 50.87 o -26 2 1 108.57 121.54 9.68 o -24 2 1 3050.98 2626.10 35.91 o -22 2 1 971.40 736.34 16.19 o -20 2 1 306.05 276.83 10.04 o -18 2 1 41.07 45.11 5.15 o -16 2 1 1298.65 1062.85 14.47 o -14 2 1 10681.46 8667.12 69.27 o -12 2 1 2417.11 2004.28 20.38 o -10 2 1 1005.16 850.35 11.00 o -8 2 1 9040.27 7630.81 63.78 o -6 2 1 9182.56 7898.73 71.72 o -4 2 1 7483.15 6089.67 61.09 o -2 2 1 4454.99 3414.67 40.17 o 0 2 1 3993.77 3548.94 48.79 o 2 2 1 178.52 251.15 7.42 o 4 2 1 12302.40 9981.43 96.90 o 6 2 1 5499.58 4238.56 38.75 o 8 2 1 6833.03 5375.06 43.43 o 10 2 1 408.05 360.36 6.86 o 12 2 1 350.24 336.26 7.75 o 14 2 1 9230.00 7722.83 65.17 o 16 2 1 8690.64 6528.90 57.21 o 18 2 1 8942.99 7544.71 70.83 o 20 2 1 54.75 45.07 6.20 o 22 2 1 163.62 175.41 9.65 o 24 2 1 3837.60 3157.47 40.93 o 26 2 1 8954.94 6943.22 76.20 o 28 2 1 13978.78 11309.27 128.30 o 30 2 1 412.46 357.88 17.89 o 32 2 1 1120.14 850.12 31.30 o 34 2 1 1253.83 988.45 25.02 o 36 2 1 4314.82 3500.13 56.34 o 38 2 1 2657.97 2156.42 63.52 o 40 2 1 388.30 363.46 28.75 o 42 2 1 2.25 15.81 15.87 o 44 2 1 1954.13 1557.29 51.53 o 46 2 1 4854.77 4367.99 94.22 o 48 2 1 6805.34 5896.79 120.57 o 50 2 1 422.89 442.29 35.91 o 52 2 1 266.90 385.90 38.77 o 54 2 1 137.72 119.45 33.92 o -51 3 1 2.16 29.09 24.77 o -49 3 1 176.03 130.27 27.67 o -47 3 1 2193.20 1901.69 58.01 o -45 3 1 474.35 443.82 32.88 o -43 3 1 1.56 18.50 14.91 o -41 3 1 6.97 -6.66 12.43 o -39 3 1 74.97 73.25 15.17 o -37 3 1 51.87 47.07 16.37 o -35 3 1 27.61 18.38 13.69 o -33 3 1 364.04 310.45 24.17 o -31 3 1 36.77 37.07 13.26 o -29 3 1 1684.41 1228.42 46.31 o -27 3 1 1992.50 1718.78 33.44 o -25 3 1 337.89 315.89 19.05 o -23 3 1 456.04 374.44 15.75 o -21 3 1 129.75 91.50 11.24 o -19 3 1 35.47 22.37 6.86 o -17 3 1 254.54 218.47 10.74 o -15 3 1 2086.59 1707.46 26.91 o -13 3 1 293.41 331.19 15.67 o -11 3 1 1523.18 1356.40 23.39 o -9 3 1 169.82 218.13 9.56 o -7 3 1 1321.94 1103.49 18.22 o -5 3 1 647.85 497.40 11.50 o -3 3 1 90.11 67.33 6.60 o -1 3 1 475.64 494.66 18.35 o 1 3 1 19.83 0.59 6.36 o 3 3 1 3023.13 2899.87 38.74 o 5 3 1 1303.31 1054.77 18.54 o 7 3 1 35.58 49.55 6.13 o 9 3 1 596.73 554.05 13.34 o 11 3 1 3.70 5.76 5.74 o 13 3 1 2121.25 1917.30 26.20 o 15 3 1 0.42 3.02 4.77 o 17 3 1 359.98 334.08 13.78 o 19 3 1 914.58 801.57 18.99 o 21 3 1 12.88 15.54 6.72 o 23 3 1 511.24 517.03 18.77 o 25 3 1 202.25 182.35 13.45 o 27 3 1 799.43 667.54 27.15 o 29 3 1 2.74 5.80 13.88 o 31 3 1 779.78 735.97 36.17 o 33 3 1 216.50 215.22 23.77 o 35 3 1 22.11 22.27 15.05 o 37 3 1 608.82 560.35 51.70 o 39 3 1 1006.67 884.02 40.39 o 41 3 1 562.21 566.78 34.37 o 43 3 1 147.67 154.47 25.60 o 45 3 1 754.75 769.04 39.34 o 47 3 1 114.04 120.42 23.07 o 49 3 1 35.01 15.90 22.25 o -44 4 1 802.87 805.77 93.83 o -42 4 1 164.60 164.91 26.09 o -40 4 1 51.60 79.36 15.98 o -38 4 1 28.27 31.68 14.07 o -36 4 1 226.88 206.26 21.57 o -34 4 1 23.94 28.35 16.31 o -32 4 1 0.08 12.43 16.34 o -30 4 1 0.04 25.54 14.30 o -28 4 1 635.54 631.26 36.57 o -26 4 1 49.79 45.38 14.12 o -24 4 1 676.50 630.80 58.63 o -22 4 1 26.17 57.53 12.99 o -20 4 1 823.05 750.04 29.63 o -18 4 1 0.24 4.63 10.49 o -16 4 1 385.30 436.64 21.01 o -14 4 1 0.30 6.27 7.98 o -12 4 1 1515.97 1425.30 27.83 o -10 4 1 117.31 151.82 10.08 o -8 4 1 213.51 265.29 13.93 o -6 4 1 406.02 356.54 21.45 o -4 4 1 229.98 185.90 14.78 o -2 4 1 364.84 354.13 21.90 o 0 4 1 26.36 52.80 13.24 o 2 4 1 6.72 -0.22 11.74 o 4 4 1 1354.25 1143.08 27.96 o 6 4 1 1310.68 1185.84 38.60 o 8 4 1 445.41 405.92 14.45 o 10 4 1 54.93 54.69 8.92 o 12 4 1 89.93 126.97 14.67 o 14 4 1 1734.40 1380.32 34.69 o 16 4 1 3315.74 2918.95 55.96 o 18 4 1 25.78 17.21 10.49 o 20 4 1 487.32 450.43 27.74 o 22 4 1 13.95 29.10 10.89 o 24 4 1 871.64 779.93 30.45 o 26 4 1 412.77 374.71 27.27 o 28 4 1 929.10 882.02 47.44 o 30 4 1 151.37 105.87 18.65 o 32 4 1 170.59 164.55 28.85 o 34 4 1 2798.32 2280.54 62.20 o 36 4 1 836.03 761.07 50.39 o 38 4 1 396.60 391.66 33.15 o 40 4 1 21.60 19.84 17.26 o 42 4 1 118.19 133.98 32.86 o -31 5 1 40.09 43.68 22.36 o -29 5 1 869.08 721.85 34.73 o -27 5 1 1202.15 1090.68 89.97 o -25 5 1 1240.65 1024.98 113.77 o -23 5 1 221.93 222.75 31.55 o -21 5 1 187.14 100.17 23.16 o -19 5 1 90.22 89.24 20.46 o -17 5 1 4764.94 4189.25 104.38 o -15 5 1 1173.10 912.62 126.01 o -13 5 1 764.29 809.59 50.67 o -11 5 1 9.67 22.11 14.43 o -9 5 1 381.15 382.91 36.61 o -7 5 1 1915.05 1517.74 123.19 o -5 5 1 2473.74 1993.11 95.69 o -3 5 1 114.45 157.03 32.84 o -1 5 1 331.93 384.05 52.03 o 1 5 1 11.79 -0.64 28.23 o 3 5 1 1012.48 1015.57 111.77 o 5 5 1 1752.83 1540.43 123.86 o 7 5 1 29.61 64.28 48.77 o 9 5 1 499.75 520.69 29.04 o 11 5 1 9.63 26.96 12.88 o 13 5 1 513.01 543.93 35.83 o 15 5 1 1112.96 1011.51 41.46 o 17 5 1 871.13 745.01 39.82 o 19 5 1 172.94 180.52 21.76 o 21 5 1 418.25 441.34 32.06 o 23 5 1 559.08 614.13 36.85 o 25 5 1 5.56 21.22 16.12 o 27 5 1 154.72 96.38 22.19 o 29 5 1 347.46 348.20 55.30 o 31 5 1 126.57 75.96 26.02 o -58 0 2 2417.83 2627.40 147.67 o -56 0 2 1.12 94.04 61.85 o -54 0 2 1503.78 1762.91 123.65 o -52 0 2 5377.38 5516.60 156.91 o -50 0 2 34.89 74.50 26.73 o -48 0 2 42.77 48.40 25.38 o -46 0 2 1274.29 1298.47 44.13 o -44 0 2 1998.48 2359.96 94.44 o -42 0 2 11008.71 11415.74 206.00 o -40 0 2 1380.02 1328.23 41.92 o -38 0 2 390.88 459.28 26.88 o -36 0 2 113.19 102.21 17.16 o -34 0 2 8554.61 8964.70 141.78 o -32 0 2 634.59 716.37 20.24 o -30 0 2 77.29 132.75 10.90 o -28 0 2 2917.70 3247.56 51.30 o -26 0 2 312.63 388.46 12.18 o -24 0 2 6850.40 7308.13 74.93 o -22 0 2 18242.41 19511.05 237.89 o -20 0 2 471.06 594.44 14.77 o -18 0 2 3100.22 4357.01 48.91 o -16 0 2 5213.72 5952.74 89.11 o -14 0 2 2203.44 2673.56 32.01 o -12 0 2 25340.28 28012.50 312.19 o -10 0 2 5317.09 5516.50 91.00 o -8 0 2 3692.93 4527.75 55.14 o -6 0 2 18017.10 19655.72 186.88 o -4 0 2 6492.36 7254.63 78.74 o -2 0 2 2964.72 3272.26 35.33 o 0 0 2 26164.13 29746.71 347.69 o 2 0 2 2048.02 2381.08 29.87 o 4 0 2 27556.23 31108.71 339.61 o 6 0 2 17664.89 19529.15 202.23 o 8 0 2 0.66 13.87 4.88 o 10 0 2 2101.04 2881.75 30.73 o 12 0 2 8053.03 8831.43 83.32 o 14 0 2 42397.49 51240.57 451.57 o 16 0 2 4087.44 5234.71 51.63 o 18 0 2 643.43 1042.84 19.20 o 20 0 2 1915.15 2837.61 37.83 o 22 0 2 13813.92 16015.25 158.04 o 24 0 2 2214.46 2360.08 33.07 o 26 0 2 1216.20 1222.21 23.56 o 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