#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:38:35 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181267 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/45/2234504.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_2234504_Fobs loop_ _publ_author_name 'Li, Hou-Jin' 'Zhou, Da-Lang' 'Xu, Ting-Juan' 'Lam, Chi-Keung' 'Lan, Wen-Jian' _publ_section_title ; 5,6,7,5'-Tetramethoxy-3',4'-methylenedioxyflavone monohydrate ; _journal_coeditor_code BG2446 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1390 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 105.413 _cell_angle_beta 91.798 _cell_angle_gamma 100.985 _cell_length_a 9.3014 _cell_length_b 9.3146 _cell_length_c 11.0093 _exptl_crystal_F_000 424.00 _reflns_d_resolution_high 0.8331 _cod_data_source_file bg2446Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 221.99 _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' 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 0 357.06 359.57 5.55 o 2 0 0 551.61 536.61 6.74 o 3 0 0 2528.73 2613.30 31.65 o 4 0 0 835.13 773.65 9.75 o 5 0 0 7.28 2.51 0.39 o 6 0 0 136.72 137.69 3.13 o 7 0 0 769.71 794.71 13.08 o 8 0 0 32.91 35.28 1.66 o 9 0 0 4.49 4.75 1.08 o 10 0 0 15.42 16.04 1.59 o -11 1 0 23.85 22.51 3.31 o -10 1 0 37.75 39.51 2.08 o -9 1 0 18.74 15.14 1.36 o -8 1 0 125.12 126.07 3.24 o -7 1 0 0.00 -0.19 0.66 o -6 1 0 49.97 54.74 1.27 o -5 1 0 461.35 496.80 6.57 o -4 1 0 89.12 89.18 1.53 o -3 1 0 1570.87 1539.72 18.75 o -2 1 0 1090.66 1153.86 17.28 o -1 1 0 981.69 968.10 17.23 o 0 1 0 4765.26 4383.71 133.29 o 1 1 0 3857.68 3873.75 57.77 o 2 1 0 896.35 861.84 13.11 o 3 1 0 1411.22 1422.00 21.46 o 4 1 0 11.54 7.48 0.67 o 5 1 0 128.27 114.93 2.67 o 6 1 0 316.27 345.05 6.36 o 7 1 0 261.20 258.45 5.26 o 8 1 0 60.44 66.14 2.37 o 9 1 0 4.49 5.77 1.22 o 10 1 0 10.57 12.18 1.60 o -11 2 0 20.09 25.26 3.14 o -10 2 0 0.88 -1.12 1.00 o -9 2 0 47.52 48.37 1.98 o -8 2 0 4.70 3.73 0.93 o -7 2 0 24.88 27.04 1.16 o -6 2 0 32.50 23.61 0.85 o -5 2 0 3.57 2.47 0.49 o -4 2 0 0.05 0.02 0.30 o -3 2 0 65.85 57.37 1.17 o -2 2 0 839.68 797.73 9.91 o -1 2 0 528.69 497.53 7.57 o 0 2 0 1373.46 1350.94 16.45 o 1 2 0 2727.97 2600.27 70.66 o 2 2 0 279.96 274.81 3.68 o 3 2 0 10.07 12.98 0.72 o 4 2 0 371.89 344.52 6.04 o 5 2 0 270.42 285.79 5.35 o 6 2 0 115.17 114.76 2.91 o 7 2 0 13.59 12.00 1.25 o 8 2 0 24.81 22.70 1.85 o 9 2 0 24.53 26.30 1.73 o 10 2 0 0.00 0.56 1.30 o -11 3 0 118.41 134.30 5.67 o -10 3 0 0.38 -1.34 1.48 o -9 3 0 110.92 112.46 4.51 o -8 3 0 14.98 11.06 0.81 o -7 3 0 47.25 59.68 1.45 o -6 3 0 1171.78 1189.74 18.40 o -5 3 0 776.34 919.97 11.67 o -4 3 0 9.69 5.46 0.43 o -3 3 0 267.58 280.45 3.81 o -2 3 0 546.51 514.86 8.03 o -1 3 0 217.47 229.76 3.10 o 0 3 0 78.13 101.47 1.57 o 1 3 0 1376.96 1490.15 51.00 o 2 3 0 35.04 33.74 1.21 o 3 3 0 213.97 198.63 2.96 o 4 3 0 8.93 7.84 3.19 o 5 3 0 0.11 -0.39 0.57 o 6 3 0 2.03 1.35 0.78 o 7 3 0 2.53 1.41 0.93 o 8 3 0 132.69 136.49 3.76 o 9 3 0 7.37 6.78 3.63 o -10 4 0 100.93 118.38 4.97 o -9 4 0 35.27 29.49 2.43 o -8 4 0 30.23 36.18 1.57 o -7 4 0 28.13 28.79 1.59 o -6 4 0 580.28 660.61 8.73 o -5 4 0 143.64 134.06 2.25 o -4 4 0 110.89 110.91 2.08 o -3 4 0 2.43 3.27 0.57 o -2 4 0 162.26 181.81 3.37 o -1 4 0 798.49 874.88 10.93 o 0 4 0 70.01 96.20 2.53 o 1 4 0 4403.81 4836.69 120.72 o 2 4 0 3.98 4.86 0.76 o 3 4 0 26.13 24.00 0.77 o 4 4 0 16.17 18.86 1.17 o 5 4 0 60.97 53.27 2.11 o 6 4 0 8.57 6.03 1.06 o 7 4 0 342.61 341.33 6.93 o 8 4 0 198.99 221.98 5.33 o 9 4 0 4.15 1.90 1.47 o -10 5 0 0.10 0.04 1.51 o -9 5 0 32.25 30.02 2.40 o -8 5 0 123.50 130.26 3.26 o -7 5 0 98.85 88.91 2.51 o -6 5 0 166.03 169.43 3.67 o -5 5 0 38.68 35.17 1.37 o -4 5 0 239.14 194.56 5.46 o -3 5 0 29.26 24.81 1.07 o -2 5 0 232.67 270.07 3.79 o -1 5 0 80.45 110.19 1.85 o 0 5 0 27.04 25.27 0.83 o 1 5 0 235.22 248.90 4.45 o 3 5 0 8.08 6.15 1.18 o 4 5 0 9.86 6.62 1.50 o 5 5 0 0.98 -0.53 0.82 o 6 5 0 237.30 255.51 5.57 o 7 5 0 0.00 0.36 1.05 o 8 5 0 0.53 -1.22 1.27 o -10 6 0 3.14 3.28 1.94 o -9 6 0 8.89 6.21 1.23 o -8 6 0 0.55 0.33 0.87 o -7 6 0 245.24 235.89 8.09 o -6 6 0 104.85 105.60 2.78 o -5 6 0 0.00 0.20 0.68 o -4 6 0 1.60 3.70 0.79 o -3 6 0 9.82 9.83 0.93 o -2 6 0 39.56 41.00 1.48 o -1 6 0 170.04 162.42 2.61 o 0 6 0 32.25 42.17 1.44 o 1 6 0 16.88 11.89 0.69 o 2 6 0 271.37 262.83 3.98 o 3 6 0 1.42 3.58 0.93 o 4 6 0 135.74 137.98 3.54 o 5 6 0 19.28 22.05 1.54 o 6 6 0 371.25 372.46 15.18 o 7 6 0 9.14 7.71 1.54 o -9 7 0 11.45 12.60 3.28 o -8 7 0 82.45 79.89 2.67 o -7 7 0 1.13 0.53 0.95 o -6 7 0 46.96 51.38 2.01 o -5 7 0 855.36 898.26 14.49 o -4 7 0 1406.26 1473.11 22.66 o -3 7 0 63.95 75.26 2.22 o -2 7 0 106.69 110.46 2.76 o -1 7 0 262.53 273.74 5.27 o 0 7 0 25.02 35.04 1.43 o 1 7 0 1.58 0.33 0.53 o 2 7 0 4.86 2.87 0.86 o 4 7 0 38.31 38.74 1.91 o 5 7 0 37.26 34.12 1.94 o 6 7 0 1.79 0.43 1.30 o -9 8 0 0.18 -0.63 1.24 o -8 8 0 1.53 0.36 1.15 o -7 8 0 275.03 295.43 6.14 o -6 8 0 340.89 345.52 6.75 o -5 8 0 396.85 423.61 7.81 o -4 8 0 220.70 232.50 4.91 o -3 8 0 522.32 534.93 9.85 o -2 8 0 74.86 69.65 2.20 o -1 8 0 5.88 6.85 1.06 o 0 8 0 53.16 40.31 1.66 o 1 8 0 21.98 17.27 1.16 o 2 8 0 0.15 0.88 1.34 o 3 8 0 175.13 176.33 6.52 o 4 8 0 114.20 109.69 3.41 o 5 8 0 3.64 2.88 1.57 o -7 9 0 0.81 1.37 1.22 o -6 9 0 88.82 95.86 3.04 o -5 9 0 2.41 2.01 1.07 o -4 9 0 2.98 3.13 1.08 o -3 9 0 28.76 28.47 1.56 o -2 9 0 37.38 32.67 1.66 o -1 9 0 2.30 2.96 1.01 o 0 9 0 51.76 42.66 1.85 o 1 9 0 43.80 39.07 2.54 o 2 9 0 0.02 -0.46 1.48 o 3 9 0 11.25 7.12 2.33 o 4 9 0 21.62 24.49 3.35 o -6 10 0 3.33 1.99 1.32 o -5 10 0 17.16 17.12 1.59 o -4 10 0 12.49 12.34 1.50 o -3 10 0 0.27 -0.03 1.05 o -2 10 0 0.44 -0.16 1.03 o -1 10 0 31.61 30.17 2.33 o 0 10 0 1.62 1.59 1.69 o 1 10 0 1.39 2.71 1.87 o -2 -10 1 28.84 31.14 2.75 o -1 -10 1 11.12 14.02 2.25 o 0 -10 1 20.01 20.04 1.49 o 1 -10 1 1.20 1.05 1.03 o 2 -10 1 33.85 28.74 1.66 o 3 -10 1 49.97 50.96 2.13 o 4 -10 1 32.19 29.97 1.77 o 5 -10 1 6.88 11.02 1.56 o 6 -10 1 11.98 12.62 1.59 o -4 -9 1 0.90 3.77 2.11 o -2 -9 1 47.72 50.49 3.07 o -1 -9 1 15.10 10.32 1.83 o 0 -9 1 16.39 14.81 1.28 o 1 -9 1 0.78 2.70 0.96 o 2 -9 1 338.28 324.94 6.36 o 3 -9 1 98.80 93.21 2.81 o 4 -9 1 2.19 1.44 1.01 o 5 -9 1 74.91 75.02 2.92 o 6 -9 1 19.46 18.89 1.55 o 7 -9 1 6.06 7.45 1.38 o 8 -9 1 4.53 3.95 1.40 o -5 -8 1 44.96 53.59 2.56 o -4 -8 1 17.93 16.12 2.27 o -2 -8 1 91.34 77.33 3.49 o -1 -8 1 821.08 748.01 12.27 o 0 -8 1 65.90 58.07 1.96 o 1 -8 1 0.54 -0.64 0.71 o 2 -8 1 5.81 5.76 1.81 o 3 -8 1 489.25 477.78 8.48 o 4 -8 1 1084.74 1133.73 18.03 o 5 -8 1 269.22 283.97 5.74 o 6 -8 1 175.33 178.25 4.19 o 7 -8 1 233.73 242.91 5.33 o 8 -8 1 2.70 2.82 1.24 o 9 -8 1 5.98 2.89 1.35 o -7 -7 1 5.92 6.75 1.52 o -6 -7 1 0.11 0.57 1.31 o -5 -7 1 67.36 73.85 2.70 o -4 -7 1 39.19 34.61 1.80 o -3 -7 1 6.97 0.07 1.06 o -2 -7 1 328.07 336.54 5.00 o -1 -7 1 110.75 114.89 2.47 o 0 -7 1 179.72 199.01 4.05 o 1 -7 1 11.77 10.22 1.57 o 2 -7 1 67.48 59.83 1.91 o 3 -7 1 131.06 117.91 2.90 o 4 -7 1 327.86 333.29 6.21 o 5 -7 1 0.63 0.95 0.85 o 6 -7 1 512.97 527.10 9.26 o 7 -7 1 5.29 5.51 1.08 o 8 -7 1 27.79 28.13 3.03 o 9 -7 1 21.44 23.76 2.38 o -7 -6 1 0.07 0.76 1.25 o -6 -6 1 188.80 207.00 4.96 o -5 -6 1 72.74 78.98 2.64 o -4 -6 1 88.41 103.99 2.92 o -3 -6 1 88.90 101.40 3.66 o -2 -6 1 1.73 2.94 0.52 o -1 -6 1 176.37 156.31 2.61 o 0 -6 1 262.76 280.36 4.08 o 1 -6 1 10.61 3.47 0.67 o 2 -6 1 15.62 19.33 2.62 o 3 -6 1 86.22 98.71 2.43 o 4 -6 1 143.03 133.15 3.02 o 5 -6 1 3.50 1.80 0.72 o 6 -6 1 115.70 111.33 2.89 o 7 -6 1 2.51 2.78 0.90 o 8 -6 1 0.23 0.82 1.41 o 9 -6 1 0.38 0.69 1.08 o 10 -6 1 0.70 2.57 1.97 o -8 -5 1 0.17 1.07 1.24 o -7 -5 1 889.84 928.16 28.75 o -6 -5 1 1280.33 1336.42 50.47 o -5 -5 1 271.84 282.53 5.74 o -4 -5 1 70.60 75.09 2.29 o -3 -5 1 641.94 691.10 9.10 o -2 -5 1 379.21 427.62 7.02 o -1 -5 1 372.94 387.69 6.05 o 0 -5 1 640.30 673.82 8.65 o 1 -5 1 733.42 762.08 9.67 o 2 -5 1 62.70 72.29 1.85 o 3 -5 1 672.37 711.32 11.23 o 4 -5 1 18.53 19.99 1.03 o 5 -5 1 48.64 47.15 1.58 o 6 -5 1 115.00 111.94 2.78 o 7 -5 1 9.47 10.90 1.18 o 8 -5 1 19.26 19.40 1.30 o 9 -5 1 0.48 0.16 0.91 o 10 -5 1 4.48 3.59 1.80 o -9 -4 1 2.93 2.59 1.42 o -8 -4 1 48.70 50.46 2.32 o -7 -4 1 621.19 646.10 11.43 o -6 -4 1 38.33 35.83 2.03 o -5 -4 1 19.29 17.37 1.15 o -4 -4 1 0.08 -0.61 0.56 o -3 -4 1 42.81 34.01 0.92 o -2 -4 1 16.18 10.22 1.03 o -1 -4 1 78.84 70.02 1.32 o 0 -4 1 186.93 211.74 3.00 o 1 -4 1 4.17 0.96 0.32 o 2 -4 1 118.69 136.04 2.70 o 3 -4 1 84.04 80.35 1.92 o 4 -4 1 9.01 8.55 0.62 o 5 -4 1 1262.11 1258.80 15.73 o 6 -4 1 38.56 42.72 1.14 o 8 -4 1 150.34 145.59 3.44 o 9 -4 1 0.11 2.29 1.41 o 10 -4 1 55.68 59.19 3.49 o -9 -3 1 70.77 73.72 2.76 o -8 -3 1 0.06 -1.19 0.96 o -7 -3 1 28.95 28.44 1.56 o -6 -3 1 5.10 2.62 0.82 o -5 -3 1 644.32 656.89 10.93 o -4 -3 1 411.73 404.27 5.47 o -3 -3 1 373.17 358.66 4.86 o -2 -3 1 3.29 5.50 0.87 o -1 -3 1 0.68 0.56 0.21 o 0 -3 1 0.31 0.12 0.18 o 1 -3 1 11.80 7.21 0.38 o 2 -3 1 199.29 190.54 3.35 o 3 -3 1 67.79 68.40 1.20 o 4 -3 1 134.11 114.68 1.88 o 5 -3 1 0.73 -0.07 0.35 o 6 -3 1 154.64 152.37 2.59 o 7 -3 1 11.64 18.53 0.86 o 8 -3 1 22.83 22.77 1.28 o 9 -3 1 0.07 -0.05 0.91 o 10 -3 1 4.98 4.19 1.87 o 11 -3 1 140.92 154.00 6.06 o -10 -2 1 74.91 82.24 3.47 o -9 -2 1 40.47 39.66 3.47 o -8 -2 1 0.13 0.60 1.02 o -7 -2 1 35.96 37.10 1.97 o -6 -2 1 37.36 39.54 1.59 o -5 -2 1 358.61 411.94 7.21 o -4 -2 1 46.46 40.44 0.87 o -3 -2 1 31.13 25.69 0.64 o -2 -2 1 658.11 641.51 8.06 o -1 -2 1 463.10 455.54 9.72 o 0 -2 1 98.75 102.74 1.49 o 1 -2 1 14.36 13.60 0.54 o 2 -2 1 3328.73 3258.60 41.20 o 3 -2 1 0.88 1.24 0.25 o 4 -2 1 269.73 278.22 5.15 o 5 -2 1 290.83 292.33 4.15 o 6 -2 1 52.77 38.19 1.10 o 7 -2 1 91.86 92.88 1.90 o 8 -2 1 13.92 17.49 1.25 o 9 -2 1 0.23 -0.79 0.89 o 10 -2 1 16.37 18.93 2.24 o 11 -2 1 0.53 -0.95 1.94 o -10 -1 1 5.00 6.02 1.41 o -9 -1 1 140.27 144.52 3.85 o -8 -1 1 0.66 -0.67 0.77 o -7 -1 1 113.62 108.90 2.91 o -6 -1 1 991.43 1062.02 16.83 o -5 -1 1 1144.82 1253.76 15.62 o -4 -1 1 36.68 23.63 1.00 o -3 -1 1 246.61 250.48 4.85 o -2 -1 1 470.50 476.48 6.05 o -1 -1 1 550.85 520.15 6.48 o 0 -1 1 1140.13 1023.70 77.21 o 1 -1 1 639.08 669.81 8.30 o 2 -1 1 1033.70 1095.61 13.51 o 3 -1 1 0.16 0.00 0.22 o 4 -1 1 361.62 389.19 5.17 o 5 -1 1 151.42 161.04 2.53 o 6 -1 1 91.09 89.45 1.73 o 7 -1 1 57.99 54.87 1.89 o 8 -1 1 0.09 -0.93 0.78 o 9 -1 1 7.63 8.32 1.25 o 10 -1 1 17.37 16.95 1.64 o -10 0 1 2.63 1.27 1.21 o -9 0 1 68.46 72.94 2.55 o -8 0 1 48.65 51.56 1.98 o -7 0 1 2.88 1.51 0.95 o -6 0 1 0.28 0.08 0.39 o -5 0 1 313.13 364.29 4.99 o -4 0 1 131.63 123.76 1.97 o -3 0 1 784.13 744.59 9.29 o -2 0 1 959.70 942.04 11.56 o -1 0 1 1692.07 1735.55 26.09 o 1 0 1 1005.00 1038.06 16.44 o 2 0 1 820.49 854.60 10.57 o 3 0 1 1549.57 1616.50 19.75 o 4 0 1 619.03 629.16 8.04 o 5 0 1 74.53 76.72 1.86 o 6 0 1 226.60 212.78 4.30 o 7 0 1 207.44 195.97 4.22 o 8 0 1 218.48 224.64 4.91 o 9 0 1 3.59 2.78 1.50 o 10 0 1 0.05 -1.69 1.12 o -11 1 1 69.97 71.47 2.82 o -10 1 1 46.78 47.78 2.17 o -9 1 1 16.55 16.25 1.26 o -8 1 1 51.09 59.14 2.08 o -7 1 1 19.46 17.57 1.11 o -6 1 1 103.40 77.80 1.59 o -5 1 1 294.84 308.79 4.35 o -4 1 1 675.61 734.80 9.29 o -3 1 1 695.45 796.06 12.17 o -2 1 1 1198.90 1163.35 14.22 o -1 1 1 438.71 424.66 5.34 o 0 1 1 1766.15 1770.30 47.51 o 1 1 1 376.43 371.15 4.72 o 2 1 1 214.69 220.93 3.74 o 3 1 1 177.00 194.59 3.55 o 4 1 1 1.70 1.47 0.51 o 5 1 1 25.80 21.84 2.04 o 6 1 1 129.22 131.20 3.14 o 7 1 1 400.01 404.92 7.50 o 8 1 1 25.92 26.71 1.52 o 9 1 1 57.83 52.28 2.22 o 10 1 1 0.13 -0.46 1.23 o -11 2 1 450.31 472.77 12.89 o -10 2 1 10.68 12.34 1.49 o -9 2 1 148.62 155.45 4.10 o -8 2 1 61.55 64.17 2.73 o -7 2 1 10.65 17.79 0.91 o -6 2 1 17.78 11.56 0.65 o -5 2 1 55.16 60.07 1.62 o -4 2 1 638.83 690.28 8.78 o -3 2 1 198.81 203.49 2.86 o -2 2 1 309.39 287.62 3.80 o -1 2 1 910.63 872.26 10.74 o 0 2 1 828.49 795.54 9.81 o 1 2 1 139.03 159.82 2.45 o 2 2 1 206.66 241.10 3.32 o 3 2 1 970.16 1026.90 15.87 o 4 2 1 171.45 175.77 3.57 o 5 2 1 138.11 145.05 3.42 o 6 2 1 416.10 413.69 7.53 o 7 2 1 110.20 111.04 3.09 o 8 2 1 0.00 -1.20 0.93 o 9 2 1 0.31 0.09 1.92 o 10 2 1 0.38 0.82 1.32 o -11 3 1 36.48 33.47 2.99 o -10 3 1 473.73 480.94 12.65 o -9 3 1 35.76 36.32 2.57 o -8 3 1 73.43 65.80 1.67 o -7 3 1 18.78 17.70 0.84 o -6 3 1 167.84 173.04 2.85 o -5 3 1 41.60 43.43 1.08 o -4 3 1 38.89 33.26 0.89 o -3 3 1 2969.31 3163.80 38.21 o -2 3 1 333.94 287.33 3.86 o -1 3 1 140.83 120.43 1.86 o 0 3 1 264.05 301.45 4.02 o 2 3 1 162.60 169.66 3.24 o 3 3 1 79.34 69.73 1.33 o 4 3 1 229.85 218.97 4.35 o 5 3 1 2.79 2.19 0.77 o 6 3 1 5.19 4.36 0.97 o 7 3 1 125.20 126.53 3.44 o 8 3 1 9.76 7.27 1.39 o 9 3 1 141.78 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