#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/00/2210059.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_2210059_Fobs loop_ _publ_author_name 'Xu, Hai-Zhen' _publ_section_title ; (Z)-3-[Hydroxy(2,4-dimethoxyphenyl)methylene]-1-isopropylpyrrolidine-2,4-dione ; _journal_coeditor_code AT2078 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3926 _journal_page_last o3927 _journal_volume 62 _journal_year 2006 _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 121.790 _cell_angle_gamma 90.000 _cell_length_a 21.2879 _cell_length_b 12.1316 _cell_length_c 13.7669 _exptl_crystal_F_000 1296.00 _reflns_d_resolution_high 0.7971 _[local]_cod_data_source_file at2078Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 050901B in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 505.31 _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 3936.26 3703.70 81.61 o 4 0 0 75089.88 77224.77 1100.85 o 6 0 0 7621.64 7259.97 159.87 o 8 0 0 37.79 51.15 12.79 o 10 0 0 2068.40 2013.22 64.30 o 12 0 0 6064.54 5334.49 138.18 o 14 0 0 6168.56 5948.56 156.74 o 16 0 0 5351.58 5081.80 144.74 o 18 0 0 13.24 12.79 24.96 o 20 0 0 138.37 212.65 41.46 o 22 0 0 0.38 33.41 36.50 o 1 1 0 15096.84 14499.05 210.34 o 3 1 0 292.00 280.95 5.66 o 5 1 0 39211.88 39596.47 463.46 o 7 1 0 1114.75 1093.88 27.10 o 9 1 0 241.12 215.11 13.62 o 11 1 0 1216.18 1259.94 35.41 o 13 1 0 567.20 468.39 24.29 o 15 1 0 1992.37 1822.26 50.90 o 17 1 0 8.57 19.58 15.73 o 19 1 0 113.79 104.74 21.97 o 21 1 0 1.54 2.04 22.45 o 0 2 0 1556.30 1434.50 36.93 o 2 2 0 1148.87 1009.70 17.67 o 4 2 0 135.67 122.81 6.01 o 6 2 0 2999.11 2960.86 58.51 o 8 2 0 22.27 20.99 13.92 o 10 2 0 2429.66 2549.19 54.61 o 12 2 0 289.94 278.74 23.41 o 14 2 0 209.02 269.45 22.57 o 16 2 0 112.64 113.73 19.14 o 18 2 0 104.05 99.91 20.99 o 20 2 0 38.24 53.73 24.00 o 22 2 0 34.25 16.86 25.37 o 1 3 0 7316.36 6695.81 124.90 o 3 3 0 2170.72 2094.15 32.09 o 5 3 0 2045.77 2036.67 28.04 o 7 3 0 39.17 24.32 5.20 o 9 3 0 31.21 16.43 7.95 o 11 3 0 286.27 293.65 22.38 o 13 3 0 904.35 839.45 75.34 o 15 3 0 1099.65 998.64 58.83 o 17 3 0 78.30 47.16 18.79 o 19 3 0 4.68 -22.24 23.82 o 21 3 0 0.00 -20.23 23.04 o 0 4 0 1584.02 1668.79 51.82 o 2 4 0 1266.00 1249.81 26.50 o 4 4 0 6062.49 6332.62 71.16 o 6 4 0 740.90 635.69 14.73 o 8 4 0 13.10 10.06 6.32 o 10 4 0 6.89 19.77 10.72 o 12 4 0 61.49 95.49 15.70 o 14 4 0 9.50 -2.55 13.00 o 16 4 0 17.66 -11.21 18.46 o 18 4 0 183.32 177.03 44.24 o 20 4 0 15.67 -15.74 21.24 o 1 5 0 322.16 379.93 14.86 o 3 5 0 1466.28 1548.81 20.35 o 5 5 0 425.06 368.53 11.83 o 7 5 0 24.71 20.17 8.19 o 9 5 0 2421.09 2425.98 69.75 o 11 5 0 182.60 184.99 18.43 o 13 5 0 116.06 137.00 19.96 o 15 5 0 35.02 33.14 16.99 o 17 5 0 41.60 37.64 30.94 o 19 5 0 223.27 252.89 30.17 o 21 5 0 0.56 19.06 25.08 o 0 6 0 35722.48 38314.31 442.07 o 2 6 0 1462.49 1555.03 21.24 o 4 6 0 5796.92 6220.91 63.36 o 6 6 0 1115.36 1042.13 19.04 o 8 6 0 870.61 901.22 24.49 o 10 6 0 15.68 -0.76 11.66 o 12 6 0 818.66 819.42 33.93 o 14 6 0 74.43 39.06 16.82 o 16 6 0 1852.76 1836.40 57.72 o 18 6 0 4.31 -10.85 60.22 o 20 6 0 43.90 28.37 38.67 o 1 7 0 2437.24 2324.62 49.28 o 3 7 0 152.09 154.75 12.00 o 5 7 0 205.25 247.20 11.10 o 7 7 0 161.51 168.84 13.92 o 9 7 0 49.85 51.99 13.81 o 11 7 0 63.61 57.22 16.10 o 13 7 0 400.22 307.60 58.28 o 15 7 0 3.04 -17.19 17.47 o 17 7 0 12.30 -17.21 20.65 o 19 7 0 9.64 12.00 27.25 o 0 8 0 51.49 51.86 10.18 o 2 8 0 13.63 24.35 7.07 o 4 8 0 0.20 3.04 6.37 o 6 8 0 1218.12 1191.85 29.94 o 8 8 0 22.37 16.28 10.28 o 10 8 0 1187.14 1120.21 59.45 o 12 8 0 103.62 82.04 38.16 o 14 8 0 24.44 -1.55 17.91 o 16 8 0 8.19 -6.23 20.92 o 18 8 0 4.32 -18.79 25.16 o 1 9 0 1832.21 1842.46 31.36 o 3 9 0 76.78 68.04 9.05 o 5 9 0 353.93 362.29 19.54 o 7 9 0 1297.52 1209.90 34.86 o 9 9 0 2.86 -5.30 14.47 o 11 9 0 132.08 86.86 20.09 o 13 9 0 533.89 527.08 95.73 o 15 9 0 82.19 128.56 25.27 o 17 9 0 106.12 146.07 29.02 o 0 10 0 1685.79 1628.41 44.09 o 2 10 0 141.10 166.29 15.91 o 4 10 0 400.55 433.72 19.85 o 6 10 0 536.39 479.93 38.57 o 8 10 0 1046.65 991.81 34.47 o 10 10 0 8.13 -16.82 16.82 o 12 10 0 248.65 265.45 43.21 o 14 10 0 617.84 661.64 71.59 o 16 10 0 1.11 -11.04 23.45 o 1 11 0 6.83 -16.14 22.37 o 3 11 0 663.92 527.92 22.67 o 5 11 0 139.30 105.95 17.10 o 7 11 0 857.00 817.21 28.41 o 9 11 0 9.36 22.05 19.46 o 11 11 0 90.26 102.14 23.07 o 13 11 0 34.96 -16.58 22.79 o 15 11 0 45.56 51.18 26.19 o 0 12 0 202.06 107.88 33.42 o 2 12 0 404.84 366.98 20.96 o 4 12 0 139.96 207.25 18.91 o 6 12 0 77.63 63.61 15.17 o 8 12 0 195.57 190.11 26.25 o 10 12 0 18.14 -13.10 20.95 o 12 12 0 257.48 340.28 35.32 o 1 13 0 0.19 -18.05 18.05 o 3 13 0 8.75 30.28 15.89 o 5 13 0 7.58 5.34 20.26 o 7 13 0 116.05 89.46 26.19 o 9 13 0 23.52 36.50 33.62 o 11 13 0 15.81 1.17 24.79 o 0 14 0 10.93 35.06 33.82 o 2 14 0 15.86 17.58 25.57 o 4 14 0 0.01 2.27 22.94 o 6 14 0 8.99 -12.86 22.95 o 8 14 0 13.59 14.76 24.83 o 1 15 0 0.27 -8.71 24.57 o 3 15 0 2.04 22.27 37.12 o -23 1 1 154.06 82.15 27.27 o -21 1 1 7.05 16.60 22.31 o -19 1 1 67.59 41.71 18.68 o -17 1 1 1719.31 1596.66 49.34 o -15 1 1 232.85 242.67 21.50 o -13 1 1 65.92 86.74 13.85 o -11 1 1 7.00 26.38 18.56 o -9 1 1 32.41 22.82 6.98 o -7 1 1 1756.53 1793.27 36.72 o -5 1 1 161.47 202.03 22.39 o -3 1 1 35393.04 33057.89 505.67 o -1 1 1 117.34 102.99 3.91 o 1 1 1 889.33 896.51 19.67 o 3 1 1 14894.15 14447.78 132.42 o 5 1 1 2863.93 2764.14 30.56 o 7 1 1 1099.94 1018.27 16.04 o 9 1 1 2933.53 2898.27 47.07 o 11 1 1 111.87 116.09 19.80 o 13 1 1 3025.19 2786.26 63.45 o 15 1 1 11.81 -14.11 14.11 o 17 1 1 87.94 88.54 20.76 o 19 1 1 4.26 -20.40 20.40 o 21 1 1 0.00 -30.89 31.35 o -22 2 1 5.35 4.77 23.04 o -20 2 1 173.21 151.66 24.71 o -18 2 1 128.09 130.58 22.90 o -16 2 1 416.72 382.82 24.94 o -14 2 1 636.05 608.01 27.80 o -12 2 1 12.17 -9.33 9.33 o -10 2 1 1074.79 1177.74 50.39 o -8 2 1 1902.00 1973.11 41.90 o -6 2 1 177.66 267.65 19.08 o -4 2 1 16303.38 15995.99 388.44 o -2 2 1 2118.17 1882.79 48.81 o 0 2 1 911.76 804.65 21.10 o 2 2 1 124.62 150.80 6.05 o 4 2 1 6646.24 6376.49 62.29 o 6 2 1 568.56 560.66 11.19 o 8 2 1 382.25 327.48 11.29 o 10 2 1 1.90 5.74 7.58 o 12 2 1 1044.20 993.19 34.01 o 14 2 1 479.05 383.70 28.57 o 16 2 1 190.58 176.01 22.90 o 18 2 1 124.16 89.20 24.96 o 20 2 1 0.89 8.77 23.77 o -21 3 1 7.71 -4.57 23.71 o -19 3 1 59.85 29.64 19.84 o -17 3 1 7.77 -7.36 15.51 o -15 3 1 1194.03 1108.65 63.48 o -13 3 1 11.36 0.08 11.06 o -11 3 1 1679.38 1712.07 104.75 o -9 3 1 4491.78 4851.79 143.51 o -7 3 1 5436.87 5772.59 166.44 o -5 3 1 3521.45 3568.30 160.04 o -3 3 1 350.53 323.14 8.01 o -1 3 1 235.97 285.37 7.17 o 1 3 1 48.93 53.88 5.00 o 3 3 1 2967.47 2959.86 36.78 o 5 3 1 1776.38 1815.30 26.51 o 7 3 1 7877.34 8848.44 98.30 o 9 3 1 638.52 791.39 18.01 o 11 3 1 222.34 205.62 14.70 o 13 3 1 7.98 27.00 13.63 o 15 3 1 115.65 145.76 20.84 o 17 3 1 208.19 244.91 36.20 o 19 3 1 0.01 -0.81 20.19 o 21 3 1 109.21 67.15 35.27 o -22 4 1 38.70 81.46 30.01 o -20 4 1 215.12 246.32 36.92 o -18 4 1 18.26 4.43 17.79 o -16 4 1 229.42 264.75 24.64 o -14 4 1 140.32 127.08 18.04 o -12 4 1 2506.50 2546.91 59.27 o -10 4 1 22.56 11.07 10.04 o -8 4 1 132.96 162.61 31.35 o -6 4 1 3348.05 3236.17 47.08 o -4 4 1 28.93 37.76 6.02 o -2 4 1 367.98 299.60 8.70 o 0 4 1 717.38 768.09 12.52 o 2 4 1 906.69 944.07 16.83 o 4 4 1 289.36 276.06 10.07 o 6 4 1 3287.25 3464.42 45.39 o 8 4 1 1568.13 1548.90 31.59 o 10 4 1 56.65 33.68 8.16 o 12 4 1 90.81 75.60 15.08 o 14 4 1 18.96 25.15 15.01 o 16 4 1 44.99 21.81 16.76 o 18 4 1 48.49 28.87 37.64 o 20 4 1 55.39 6.66 25.30 o -21 5 1 2.53 -23.75 23.75 o -19 5 1 99.50 69.79 22.26 o -17 5 1 362.64 284.25 28.98 o -15 5 1 18.83 31.15 15.96 o -13 5 1 61.43 33.57 14.17 o -11 5 1 0.41 -4.63 10.39 o -9 5 1 0.00 -0.05 9.30 o -7 5 1 113.19 79.12 11.52 o -5 5 1 265.49 242.12 9.03 o -3 5 1 16961.18 17402.49 176.60 o -1 5 1 1231.86 1310.38 18.02 o 1 5 1 559.49 510.13 10.50 o 3 5 1 880.14 848.34 18.54 o 5 5 1 70.21 54.28 8.72 o 7 5 1 1248.37 1377.54 25.26 o 9 5 1 593.87 565.75 17.27 o 11 5 1 0.02 -4.32 7.41 o 13 5 1 291.49 259.65 27.75 o 15 5 1 93.71 47.26 18.30 o 17 5 1 35.70 50.89 22.00 o 19 5 1 20.32 60.47 25.23 o -20 6 1 28.53 -12.84 23.84 o -18 6 1 3.74 -18.30 18.30 o -16 6 1 135.10 130.62 22.49 o -14 6 1 86.42 68.88 17.05 o -12 6 1 320.87 363.25 25.58 o -10 6 1 393.99 406.25 22.97 o -8 6 1 2089.93 2056.85 48.09 o -6 6 1 229.43 211.68 9.58 o -4 6 1 24.26 33.17 5.99 o -2 6 1 155.51 153.02 8.49 o 0 6 1 1503.04 1526.20 20.87 o 2 6 1 71.13 75.43 5.85 o 4 6 1 2160.86 2113.98 46.31 o 6 6 1 1563.68 1538.52 27.58 o 8 6 1 37.48 22.73 7.95 o 10 6 1 41.16 44.07 9.45 o 12 6 1 303.02 270.41 24.94 o 14 6 1 17.56 7.97 27.53 o 16 6 1 36.89 54.97 21.14 o 18 6 1 37.20 14.77 23.60 o 20 6 1 0.60 -11.53 27.28 o -19 7 1 54.64 49.73 25.07 o -17 7 1 73.99 60.59 30.94 o -15 7 1 95.74 92.27 21.32 o -13 7 1 298.69 304.35 37.75 o -11 7 1 618.15 641.34 63.04 o -9 7 1 1166.47 1092.35 75.25 o -7 7 1 411.83 529.82 22.47 o -5 7 1 10.32 15.61 6.22 o -3 7 1 388.72 469.32 16.74 o -1 7 1 2262.57 2365.26 29.35 o 1 7 1 23.26 15.96 4.98 o 3 7 1 1072.97 1169.11 18.72 o 5 7 1 1584.24 1619.19 32.45 o 7 7 1 1176.20 1218.82 42.91 o 9 7 1 42.28 26.91 9.19 o 11 7 1 526.39 511.10 23.19 o 13 7 1 578.12 502.99 30.49 o 15 7 1 205.42 203.21 34.03 o 17 7 1 60.07 30.95 23.80 o 19 7 1 33.65 41.96 39.29 o -20 8 1 87.92 71.16 37.33 o -18 8 1 30.46 24.49 23.54 o -16 8 1 418.39 392.50 32.97 o -14 8 1 370.05 404.00 31.93 o -12 8 1 984.68 1027.01 40.94 o -10 8 1 465.41 415.52 25.96 o -8 8 1 2895.96 2867.56 105.34 o -6 8 1 625.77 574.48 16.52 o -4 8 1 29.32 64.48 8.96 o -2 8 1 179.18 192.83 11.01 o 0 8 1 254.82 257.85 11.50 o 2 8 1 25.37 25.62 5.95 o 4 8 1 393.98 410.11 21.98 o 6 8 1 375.79 344.33 15.35 o 8 8 1 40.41 40.28 10.10 o 10 8 1 1095.84 1122.16 42.05 o 12 8 1 285.34 316.65 89.63 o 14 8 1 224.30 175.66 31.97 o 16 8 1 46.31 17.58 23.62 o 18 8 1 198.62 174.29 32.38 o -19 9 1 214.49 169.34 41.25 o -17 9 1 22.64 -7.65 21.24 o -15 9 1 587.18 596.35 35.50 o -13 9 1 32.14 46.09 30.21 o -11 9 1 527.14 467.55 30.48 o -9 9 1 729.85 739.09 51.38 o -7 9 1 1935.37 1963.91 54.26 o -5 9 1 1503.33 1546.84 53.41 o -3 9 1 70.09 65.35 9.02 o -1 9 1 9.12 6.88 11.17 o 1 9 1 0.51 -6.80 6.90 o 3 9 1 57.07 54.69 9.13 o 5 9 1 115.17 131.41 13.61 o 7 9 1 2262.51 2289.49 81.55 o 9 9 1 805.04 714.25 37.46 o 11 9 1 24.66 2.77 12.52 o 13 9 1 7.07 10.95 15.86 o 15 9 1 249.10 290.48 33.39 o 17 9 1 163.08 197.19 32.83 o -16 10 1 18.34 6.06 23.66 o -14 10 1 9.68 -8.85 19.90 o -12 10 1 13.34 27.74 19.21 o -10 10 1 422.84 465.21 29.56 o -8 10 1 217.39 234.78 35.27 o -6 10 1 1255.16 1235.85 44.07 o -4 10 1 238.98 244.64 23.34 o -2 10 1 645.11 663.17 19.20 o 0 10 1 75.13 43.95 9.67 o 2 10 1 320.53 331.20 23.07 o 4 10 1 1230.74 1212.85 32.91 o 6 10 1 658.01 663.22 28.75 o 8 10 1 64.99 58.44 13.90 o 10 10 1 14.55 3.65 12.56 o 12 10 1 88.69 114.84 35.68 o 14 10 1 172.88 209.04 30.67 o 16 10 1 3.72 -9.02 25.36 o -15 11 1 1.21 -22.36 23.35 o -13 11 1 8.40 22.18 21.98 o -11 11 1 30.38 0.03 20.23 o -9 11 1 191.68 187.68 34.45 o -7 11 1 36.76 21.01 16.83 o -5 11 1 26.62 24.67 18.47 o -3 11 1 472.06 358.83 25.66 o -1 11 1 8.18 -10.10 10.62 o 1 11 1 180.74 137.19 19.20 o 3 11 1 493.56 431.38 36.32 o 5 11 1 507.41 470.71 32.85 o 7 11 1 14.97 14.34 13.19 o 9 11 1 86.88 80.95 16.10 o 11 11 1 139.27 167.68 53.63 o 13 11 1 0.30 -27.76 46.92 o -14 12 1 80.34 40.74 26.88 o -12 12 1 16.73 -21.96 21.96 o -10 12 1 78.40 97.19 24.31 o -8 12 1 21.87 23.57 19.62 o -6 12 1 135.76 143.66 37.23 o -4 12 1 7.93 -13.53 20.62 o -2 12 1 0.31 -15.73 15.73 o 0 12 1 672.21 635.59 24.89 o 2 12 1 103.92 91.18 15.02 o 4 12 1 36.14 33.87 13.17 o 6 12 1 0.00 -12.85 19.07 o 8 12 1 115.60 111.18 17.10 o 10 12 1 77.40 112.81 27.12 o 12 12 1 177.76 150.02 29.02 o -11 13 1 134.03 189.40 64.15 o -9 13 1 122.09 164.24 29.29 o -7 13 1 3.62 37.72 21.97 o -5 13 1 12.37 8.90 28.67 o -3 13 1 11.04 -18.04 18.04 o -1 13 1 20.11 34.41 19.61 o 1 13 1 29.99 43.35 20.63 o 3 13 1 95.62 85.39 16.63 o 5 13 1 4.11 2.84 14.23 o 7 13 1 18.01 5.19 32.14 o 9 13 1 32.12 28.77 34.55 o -8 14 1 1.45 -8.85 25.39 o -6 14 1 42.36 60.33 24.64 o -4 14 1 3.60 -3.18 22.37 o -2 14 1 222.84 259.29 32.28 o 0 14 1 30.66 25.51 23.25 o 2 14 1 7.54 22.14 27.12 o 4 14 1 80.68 117.77 18.81 o 6 14 1 0.03 -9.17 23.61 o -3 15 1 75.75 96.89 29.96 o -1 15 1 16.15 14.92 25.14 o 1 15 1 0.36 -7.53 24.28 o -24 0 2 38.73 107.25 43.31 o -22 0 2 17.06 24.13 32.79 o -20 0 2 372.59 394.43 43.73 o -18 0 2 155.61 142.73 29.50 o -16 0 2 104.11 109.32 24.13 o -14 0 2 615.05 564.18 36.11 o -12 0 2 747.16 650.60 34.26 o -10 0 2 998.23 1035.66 40.27 o -8 0 2 550.31 560.66 25.60 o -6 0 2 7662.95 7181.16 155.46 o -4 0 2 2485.51 2561.80 59.04 o -2 0 2 35510.58 37295.66 800.32 o 0 0 2 18207.73 18728.84 390.61 o 2 0 2 135968.95 144003.75 1911.49 o 4 0 2 62185.31 62318.52 710.78 o 6 0 2 4222.14 4258.80 57.60 o 8 0 2 16699.73 16714.35 200.48 o 10 0 2 56.67 21.28 11.52 o 12 0 2 96.89 43.37 13.33 o 14 0 2 113.64 92.61 24.13 o 16 0 2 1225.59 1189.56 63.58 o 18 0 2 4.45 -28.67 28.67 o 20 0 2 1.32 21.66 35.47 o -23 1 2 7.46 -21.36 21.36 o -21 1 2 53.03 65.82 21.94 o -19 1 2 2.65 -15.01 15.01 o -17 1 2 121.14 137.16 19.61 o -15 1 2 240.72 217.48 20.05 o -13 1 2 1748.84 1668.84 43.24 o -11 1 2 627.58 700.27 24.08 o -9 1 2 227.31 201.37 12.18 o -7 1 2 3444.12 3140.79 85.73 o -5 1 2 3136.55 3270.11 53.95 o -3 1 2 2632.40 2555.12 41.13 o -1 1 2 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