#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/02/2210241.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_2210241_Fobs loop_ _publ_author_name 'Meng, Zhao-Ling' 'Qi, Yuan-Ying' 'Liu, Ren-Min' 'Sun, Ai-Ling' 'Wang, Da-Qi' _publ_section_title ; 5,12-Dihydroxy-2,6,7,13-tetramethoxyflavone ; _journal_coeditor_code HB2091 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3831 _journal_page_last o3832 _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 92.565 _cell_angle_gamma 90.000 _cell_length_a 15.5277 _cell_length_b 12.4455 _cell_length_c 17.6721 _exptl_crystal_F_000 1568.00 _reflns_d_resolution_high 0.8407 _[local]_cod_data_source_file hb2091Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 060430c in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 922.86 _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 0 887.68 740.13 19.87 o 4 0 0 40296.05 41157.83 671.84 o 6 0 0 8221.74 8242.78 106.58 o 8 0 0 215.45 311.28 68.94 o 10 0 0 1396.42 1463.94 54.82 o 12 0 0 13.33 37.88 58.81 o 14 0 0 35.61 68.55 51.42 o 16 0 0 32.79 23.37 55.31 o 18 0 0 27.55 -32.72 67.00 o 1 1 0 1633.64 1457.30 48.78 o 3 1 0 4450.40 4455.63 53.16 o 5 1 0 1201.71 1104.41 24.66 o 7 1 0 1721.59 1645.62 33.23 o 9 1 0 274.89 245.33 25.07 o 11 1 0 3.47 -14.67 16.87 o 13 1 0 125.71 150.72 26.36 o 15 1 0 53.05 45.36 37.79 o 17 1 0 131.75 155.92 53.23 o 0 2 0 24983.74 28427.62 238.98 o 2 2 0 957.40 899.17 16.52 o 4 2 0 115.71 123.75 11.63 o 6 2 0 2216.26 2184.19 36.58 o 8 2 0 98.42 78.66 16.44 o 10 2 0 4.38 10.36 15.13 o 12 2 0 75.89 85.16 23.45 o 14 2 0 260.13 278.08 53.99 o 16 2 0 2.79 -38.31 35.76 o 18 2 0 36.36 66.02 52.59 o 1 3 0 2439.47 2442.88 47.89 o 3 3 0 12436.92 12288.79 101.53 o 5 3 0 2921.25 3203.48 41.37 o 7 3 0 7.29 -8.15 10.60 o 9 3 0 1.63 -19.01 12.67 o 11 3 0 67.27 146.90 22.38 o 13 3 0 13.03 -17.09 23.38 o 15 3 0 88.38 55.67 32.41 o 17 3 0 0.43 -51.63 38.90 o 0 4 0 5318.43 5666.50 82.33 o 2 4 0 12153.24 12006.81 90.48 o 4 4 0 2238.31 2453.45 77.59 o 6 4 0 1388.45 1499.36 31.19 o 8 4 0 6755.73 6621.57 89.06 o 10 4 0 1190.89 1159.38 36.74 o 12 4 0 42.26 23.81 25.48 o 14 4 0 80.62 31.84 33.58 o 16 4 0 0.37 -5.22 50.64 o 1 5 0 4584.33 5216.11 64.94 o 3 5 0 1129.99 1237.56 26.19 o 5 5 0 2040.26 2186.31 42.97 o 7 5 0 621.74 554.55 61.12 o 9 5 0 394.45 455.15 44.75 o 11 5 0 617.27 774.57 50.17 o 13 5 0 10.43 -34.10 22.73 o 15 5 0 39.28 -10.61 32.22 o 17 5 0 10.28 24.93 63.88 o 0 6 0 2672.28 3328.82 73.26 o 2 6 0 4726.53 4902.49 50.92 o 4 6 0 243.44 230.23 19.87 o 6 6 0 2675.64 2960.35 54.71 o 8 6 0 5.46 -6.55 11.95 o 10 6 0 640.55 860.82 50.75 o 12 6 0 460.03 525.14 63.10 o 14 6 0 20.45 15.21 35.38 o 16 6 0 0.06 49.23 38.76 o 1 7 0 1190.47 1327.63 43.29 o 3 7 0 254.17 267.62 18.50 o 5 7 0 310.04 314.16 22.02 o 7 7 0 3.26 -0.93 19.43 o 9 7 0 751.76 817.70 34.12 o 11 7 0 1.50 -3.73 28.95 o 13 7 0 65.79 18.97 33.05 o 15 7 0 8.09 34.96 38.55 o 0 8 0 97.53 123.03 38.56 o 2 8 0 1.09 -19.70 13.14 o 4 8 0 1496.27 1472.46 41.45 o 6 8 0 746.45 673.22 46.80 o 8 8 0 31.26 35.41 22.12 o 10 8 0 41.89 10.61 29.99 o 12 8 0 76.29 84.50 37.27 o 14 8 0 2.06 -19.90 51.80 o 1 9 0 6.58 4.73 16.28 o 3 9 0 3350.60 3318.59 64.15 o 5 9 0 0.09 -11.01 15.77 o 7 9 0 1313.85 1282.94 48.69 o 9 9 0 21.85 -17.00 45.57 o 11 9 0 32.16 15.95 33.48 o 13 9 0 1.86 5.75 32.75 o 0 10 0 7243.01 7877.57 246.93 o 2 10 0 1934.71 1832.61 51.87 o 4 10 0 3413.91 3340.99 69.47 o 6 10 0 4345.87 4464.79 94.20 o 8 10 0 907.76 934.79 62.96 o 10 10 0 164.15 211.22 72.84 o 12 10 0 106.62 131.35 42.03 o 1 11 0 177.12 211.51 30.26 o 3 11 0 1991.58 1912.27 55.36 o 5 11 0 3.52 -21.32 18.13 o 7 11 0 99.48 53.88 34.24 o 9 11 0 0.20 -21.03 43.63 o 11 11 0 110.25 202.55 69.33 o 0 12 0 430.41 551.92 58.10 o 2 12 0 743.63 758.72 48.21 o 4 12 0 83.24 69.97 28.04 o 6 12 0 53.59 35.25 27.22 o 8 12 0 269.10 287.87 52.55 o 10 12 0 0.17 14.18 36.94 o 1 13 0 139.01 147.51 41.57 o 3 13 0 42.94 4.01 30.61 o 5 13 0 58.04 54.58 37.43 o 7 13 0 0.21 -28.40 31.05 o 0 14 0 0.79 34.27 49.86 o 2 14 0 32.91 47.68 37.66 o 4 14 0 9.06 -26.23 48.69 o 6 14 0 88.39 68.55 59.99 o -17 1 1 0.32 -40.46 52.97 o -15 1 1 5.72 14.93 27.12 o -13 1 1 133.20 163.44 35.35 o -11 1 1 23.27 13.81 17.61 o -9 1 1 488.79 519.64 29.28 o -7 1 1 104.52 88.77 14.92 o -5 1 1 28394.91 28697.61 207.40 o -3 1 1 4072.56 4101.39 56.29 o -1 1 1 3748.82 3731.13 60.87 o 1 1 1 24529.81 23996.15 164.25 o 3 1 1 13832.18 13617.34 90.60 o 5 1 1 6.85 2.66 8.63 o 7 1 1 85.03 112.00 15.86 o 9 1 1 1264.21 1076.58 30.99 o 11 1 1 63.23 53.79 19.22 o 13 1 1 0.79 -24.49 22.86 o 15 1 1 270.70 171.29 72.84 o 17 1 1 9.12 12.09 48.08 o -18 2 1 59.77 31.64 51.15 o -16 2 1 0.21 -3.20 53.37 o -14 2 1 61.07 47.07 27.99 o -12 2 1 257.43 313.94 39.13 o -10 2 1 28.84 74.97 22.21 o -8 2 1 534.10 472.96 25.35 o -6 2 1 271.81 338.43 22.32 o -4 2 1 1658.81 1567.00 26.61 o -2 2 1 27.00 25.80 9.94 o 0 2 1 4650.06 4425.49 40.21 o 2 2 1 6932.04 7109.34 55.29 o 4 2 1 201.83 236.68 14.40 o 6 2 1 682.70 587.67 19.93 o 8 2 1 1517.91 1502.11 33.76 o 10 2 1 1419.55 1473.97 38.10 o 12 2 1 5.82 -1.50 21.77 o 14 2 1 139.30 129.47 33.90 o 16 2 1 104.91 53.21 43.77 o 18 2 1 26.86 8.82 52.80 o -17 3 1 1.30 -33.35 41.13 o -15 3 1 1.61 -30.15 25.90 o -13 3 1 6.70 -1.96 23.52 o -11 3 1 599.41 726.59 38.13 o -9 3 1 938.04 792.71 29.55 o -7 3 1 522.55 504.83 53.81 o -5 3 1 6077.81 6126.83 70.38 o -3 3 1 1430.55 1388.18 24.23 o -1 3 1 897.65 962.36 46.15 o 1 3 1 7087.67 7288.78 54.50 o 3 3 1 2.24 0.24 11.69 o 5 3 1 6919.32 6709.00 123.40 o 7 3 1 825.74 857.93 25.63 o 9 3 1 8.53 -9.62 12.87 o 11 3 1 275.02 383.64 37.26 o 13 3 1 13.32 -20.12 23.07 o 15 3 1 86.95 22.78 39.48 o 17 3 1 0.42 -31.96 40.61 o -16 4 1 0.36 -7.74 31.09 o -14 4 1 310.28 387.46 42.57 o -12 4 1 390.98 523.34 44.22 o -10 4 1 367.50 513.08 32.21 o -8 4 1 1313.99 1237.10 47.55 o -6 4 1 1247.17 1346.34 35.58 o -4 4 1 7.99 3.78 12.67 o -2 4 1 428.34 463.16 28.55 o 0 4 1 1.02 8.34 8.52 o 2 4 1 5989.23 5997.21 56.79 o 4 4 1 6052.92 6439.84 63.39 o 6 4 1 574.14 563.35 22.84 o 8 4 1 1372.65 1441.72 36.00 o 10 4 1 1729.90 1677.19 42.28 o 12 4 1 165.32 238.74 35.37 o 14 4 1 2.27 -7.43 26.20 o 16 4 1 3.36 -25.97 38.34 o -17 5 1 14.22 -19.76 35.55 o -15 5 1 14.90 14.53 33.68 o -13 5 1 195.48 160.38 40.00 o -11 5 1 1178.42 1093.65 39.14 o -9 5 1 803.28 683.71 30.68 o -7 5 1 83.61 74.74 15.19 o -5 5 1 11241.44 11497.26 111.18 o -3 5 1 12.11 16.04 8.59 o -1 5 1 1109.07 1205.22 29.16 o 1 5 1 24477.89 26915.60 252.92 o 3 5 1 2902.43 2956.23 41.70 o 5 5 1 1908.09 1949.73 36.54 o 7 5 1 4886.23 4589.14 66.69 o 9 5 1 1317.57 1349.19 37.38 o 11 5 1 116.51 98.45 28.22 o 13 5 1 177.16 235.44 80.10 o 15 5 1 69.48 84.42 34.17 o 17 5 1 0.00 23.37 59.99 o -16 6 1 3.55 35.87 40.17 o -14 6 1 0.06 -34.28 29.93 o -12 6 1 282.70 336.63 48.39 o -10 6 1 519.29 651.32 43.32 o -8 6 1 2051.67 2004.64 43.18 o -6 6 1 66.89 113.50 48.69 o -4 6 1 140.87 195.22 19.45 o -2 6 1 395.77 417.92 24.88 o 0 6 1 15.68 0.25 10.58 o 2 6 1 177.29 199.27 23.62 o 4 6 1 7283.84 7917.80 71.40 o 6 6 1 1210.40 906.39 29.28 o 8 6 1 1257.55 1116.71 33.63 o 10 6 1 33.03 -0.21 21.88 o 12 6 1 49.67 -1.02 28.92 o 14 6 1 58.61 15.75 33.61 o 16 6 1 0.21 -37.38 33.94 o -15 7 1 21.39 -5.72 33.88 o -13 7 1 29.11 -23.81 41.29 o -11 7 1 476.82 511.02 57.77 o -9 7 1 154.35 157.63 26.61 o -7 7 1 169.96 164.26 31.24 o -5 7 1 115.28 102.95 42.20 o -3 7 1 1754.78 1874.01 42.80 o -1 7 1 1282.69 1537.44 38.27 o 1 7 1 416.32 469.02 33.85 o 3 7 1 899.30 768.36 22.86 o 5 7 1 22.69 19.83 12.21 o 7 7 1 1287.47 1254.48 35.72 o 9 7 1 659.67 656.30 111.01 o 11 7 1 79.13 132.22 60.77 o 13 7 1 1.56 -5.46 29.21 o 15 7 1 44.64 42.97 38.76 o -14 8 1 82.59 58.85 38.26 o -12 8 1 42.96 13.77 32.77 o -10 8 1 56.03 13.46 28.27 o -8 8 1 0.00 -3.31 24.70 o -6 8 1 1128.55 1166.51 54.55 o -4 8 1 340.70 346.49 27.39 o -2 8 1 18.73 14.31 13.89 o 0 8 1 5.13 -3.20 12.08 o 2 8 1 791.96 765.49 30.60 o 4 8 1 6.18 -16.28 11.84 o 6 8 1 0.24 -20.52 15.06 o 8 8 1 289.74 371.40 60.73 o 10 8 1 4.36 -19.70 26.13 o 12 8 1 58.15 109.05 39.59 o 14 8 1 25.78 10.65 33.82 o -13 9 1 2.23 -36.98 29.73 o -11 9 1 73.18 108.64 38.37 o -9 9 1 293.54 327.52 47.31 o -7 9 1 8.06 45.40 52.19 o -5 9 1 781.88 715.17 36.77 o -3 9 1 3230.51 3342.58 64.76 o -1 9 1 3125.80 3200.52 62.52 o 1 9 1 551.33 637.40 36.92 o 3 9 1 139.17 134.19 22.96 o 5 9 1 303.73 309.12 25.88 o 7 9 1 150.59 158.37 27.55 o 9 9 1 98.87 52.04 31.82 o 11 9 1 62.55 69.80 36.35 o 13 9 1 3.21 -16.73 34.04 o -12 10 1 26.80 72.58 49.47 o -10 10 1 620.28 759.80 99.32 o -8 10 1 746.89 857.27 47.56 o -6 10 1 813.67 1142.20 51.83 o -4 10 1 1727.07 1689.33 67.01 o -2 10 1 15.91 11.37 32.72 o 0 10 1 1544.71 1443.25 47.03 o 2 10 1 1107.70 1170.38 46.46 o 4 10 1 630.92 768.05 63.53 o 6 10 1 1686.54 1612.64 58.22 o 8 10 1 60.91 86.71 33.41 o 10 10 1 62.72 107.60 34.98 o 12 10 1 28.55 28.15 37.41 o -11 11 1 337.99 435.90 63.88 o -9 11 1 5.18 -10.91 45.19 o -7 11 1 201.31 163.18 32.50 o -5 11 1 749.44 904.36 49.79 o -3 11 1 738.86 723.06 47.00 o -1 11 1 316.58 309.70 33.19 o 1 11 1 1687.92 1752.77 58.93 o 3 11 1 554.32 563.35 41.48 o 5 11 1 3.25 -6.25 22.50 o 7 11 1 306.03 296.17 69.33 o 9 11 1 22.21 -18.25 61.15 o 11 11 1 36.86 129.32 63.88 o -10 12 1 15.72 26.55 78.68 o -8 12 1 18.77 -13.62 42.07 o -6 12 1 8.82 15.57 22.63 o -4 12 1 162.66 194.67 36.53 o -2 12 1 20.00 4.29 26.18 o 0 12 1 23.97 -9.85 23.18 o 2 12 1 88.82 79.19 35.68 o 4 12 1 75.94 35.82 26.70 o 6 12 1 0.05 17.50 31.12 o 8 12 1 35.54 34.95 35.53 o 10 12 1 4.44 28.19 35.15 o -7 13 1 32.05 63.88 56.09 o -5 13 1 278.54 283.14 51.83 o -3 13 1 71.78 30.43 34.95 o -1 13 1 60.68 49.99 29.99 o 1 13 1 440.71 537.27 67.88 o 3 13 1 11.14 2.68 25.59 o 5 13 1 96.29 178.11 42.65 o 7 13 1 0.87 -35.58 31.24 o -4 14 1 0.70 1.12 39.25 o -2 14 1 2.52 -29.99 35.26 o 0 14 1 15.11 -29.59 33.16 o 2 14 1 64.23 50.31 36.86 o 4 14 1 8.43 3.89 52.20 o -18 0 2 0.00 26.48 67.00 o -16 0 2 0.13 -71.29 47.52 o -14 0 2 21.89 27.16 35.50 o -12 0 2 151.71 201.53 69.72 o -10 0 2 438.09 552.40 68.55 o -8 0 2 28738.13 28329.73 281.65 o -6 0 2 69.13 35.83 24.15 o -4 0 2 851673.88 778866.88 8105.70 o -2 0 2 625.22 508.71 27.26 o 0 0 2 61011.99 59812.68 521.12 o 2 0 2 30831.00 30905.93 367.66 o 4 0 2 1061.54 865.64 49.07 o 6 0 2 3681.39 3398.49 60.89 o 8 0 2 215.82 254.75 67.00 o 10 0 2 92.73 75.09 25.82 o 12 0 2 879.14 867.04 78.67 o 14 0 2 428.96 625.55 95.82 o 16 0 2 65.63 54.53 64.66 o 18 0 2 0.01 -58.43 66.22 o -17 1 2 0.48 -49.74 42.84 o -15 1 2 8.83 -29.64 24.68 o -13 1 2 10.51 -27.81 20.27 o -11 1 2 616.07 662.25 37.19 o -9 1 2 19.68 5.19 14.96 o -7 1 2 110.95 114.88 18.30 o -5 1 2 7113.34 7750.69 685.90 o -3 1 2 1800.83 1842.13 55.73 o -1 1 2 16034.24 15683.69 89.32 o 1 1 2 568.97 573.89 14.48 o 3 1 2 3186.43 3116.69 41.92 o 5 1 2 197.00 209.39 27.66 o 7 1 2 76.90 39.24 17.88 o 9 1 2 390.97 376.88 24.59 o 11 1 2 169.98 173.11 30.86 o 13 1 2 1226.04 1156.36 100.13 o 15 1 2 177.04 202.62 56.09 o 17 1 2 55.51 -19.37 48.47 o -18 2 2 36.27 8.46 49.25 o -16 2 2 15.61 13.55 30.32 o -14 2 2 3.01 -25.99 21.25 o -12 2 2 14.74 -2.45 19.84 o -10 2 2 1285.56 1112.92 35.56 o -8 2 2 188.21 266.93 43.82 o -6 2 2 4695.94 4332.27 61.82 o -4 2 2 21455.00 21270.94 211.99 o -2 2 2 3571.45 3245.19 49.07 o 0 2 2 1.89 -2.66 4.36 o 2 2 2 5710.26 5760.11 82.43 o 4 2 2 94.61 142.53 11.11 o 6 2 2 2.63 -8.03 8.89 o 8 2 2 191.33 190.02 18.81 o 10 2 2 1009.61 984.01 32.16 o 12 2 2 0.00 -16.43 21.32 o 14 2 2 22.73 -5.48 32.11 o 16 2 2 29.04 -26.44 40.82 o 18 2 2 1.14 -34.99 49.98 o -17 3 2 3.65 -15.01 40.49 o -15 3 2 55.90 73.10 31.17 o -13 3 2 13.64 -7.95 20.57 o -11 3 2 128.41 156.27 23.87 o -9 3 2 43.59 34.10 18.42 o -7 3 2 962.70 807.03 35.81 o -5 3 2 649.82 702.19 25.44 o -3 3 2 1356.90 1130.80 21.96 o -1 3 2 1381.46 1460.95 32.83 o 1 3 2 18344.50 18272.52 98.46 o 3 3 2 2973.15 2896.73 35.80 o 5 3 2 369.62 408.50 13.81 o 7 3 2 1130.26 982.87 26.90 o 9 3 2 0.66 -6.95 13.32 o 11 3 2 1673.94 1633.64 72.35 o 13 3 2 24.29 -2.34 25.95 o 15 3 2 55.15 5.06 38.04 o 17 3 2 0.78 -60.81 43.51 o -16 4 2 81.64 19.36 46.43 o -14 4 2 404.99 478.82 46.82 o -12 4 2 1003.74 898.27 42.95 o -10 4 2 12.91 -6.05 17.94 o -8 4 2 455.32 438.98 30.97 o -6 4 2 363.14 391.69 19.39 o -4 4 2 2139.65 2129.28 33.63 o -2 4 2 5215.80 5288.74 94.72 o 0 4 2 826.78 898.33 15.83 o 2 4 2 6729.83 6685.33 51.23 o 4 4 2 10512.99 10888.09 89.59 o 6 4 2 2319.86 2128.15 37.89 o 8 4 2 337.28 377.05 35.98 o 10 4 2 1103.59 1154.91 46.31 o 12 4 2 34.74 -18.79 24.50 o 14 4 2 39.66 -23.43 23.53 o 16 4 2 4.82 -48.19 43.14 o -17 5 2 0.77 23.72 58.04 o -15 5 2 59.46 85.16 39.62 o -13 5 2 395.47 473.08 45.51 o -11 5 2 87.15 79.93 21.89 o -9 5 2 133.92 131.76 30.27 o -7 5 2 1708.39 1579.42 36.02 o -5 5 2 2621.76 2969.60 121.23 o -3 5 2 70.76 66.51 15.50 o -1 5 2 2817.83 2908.37 44.26 o 1 5 2 3169.05 3194.00 34.24 o 3 5 2 266.16 313.24 21.03 o 5 5 2 435.52 427.79 23.19 o 7 5 2 2103.10 2080.82 35.82 o 9 5 2 52.73 51.31 22.15 o 11 5 2 138.70 163.30 32.37 o 13 5 2 54.54 36.67 27.29 o 15 5 2 24.96 9.33 39.10 o 17 5 2 0.23 -36.61 53.75 o -16 6 2 42.51 105.76 42.37 o -14 6 2 156.27 120.13 40.46 o -12 6 2 206.16 327.28 50.64 o -10 6 2 645.55 600.94 69.33 o -8 6 2 7.03 2.20 15.07 o -6 6 2 2153.07 1877.41 64.83 o -4 6 2 3579.32 3620.31 68.81 o -2 6 2 1384.65 1373.81 34.00 o 0 6 2 0.04 -6.55 8.07 o 2 6 2 8907.51 10154.38 75.21 o 4 6 2 34.18 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