#------------------------------------------------------------------------------ #$Date: 2010-12-22 21:36:50 +0200 (Wed, 22 Dec 2010) $ #$Revision: 5269 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2227941.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2227941_Fobs loop_ _publ_author_name 'Mohammad, Akhtar' 'Anis, Itrat' 'McKee, Vickie' 'Frese, Josef W. A.' 'Shah, Muhammad Raza' _publ_section_title ; 5,7-Dihydroxy-3,6-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one monohydrate ; _journal_coeditor_code RK2231 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2716 _journal_page_last o2717 _journal_volume 66 _journal_year 2010 _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 91.298 _cell_angle_gamma 90.000 _cell_length_a 19.8693 _cell_length_b 6.8126 _cell_length_c 24.4243 _exptl_crystal_F_000 1520.00 _reflns_d_resolution_high 0.7982 _[local]_cod_data_source_file rk2231Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' am59 in C2/c solved SIR 2004' _shelx_refln_list_code 4 _shelx_f_calc_maximum 568.00 _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 44336.10 46502.47 1138.53 o 4 0 0 5493.02 5660.09 131.59 o 6 0 0 5765.41 5313.04 239.21 o 8 0 0 19449.20 18715.67 533.24 o 10 0 0 2480.62 3109.54 204.12 o 12 0 0 1669.57 1768.69 110.51 o 14 0 0 85.42 -19.73 37.67 o 16 0 0 400.99 307.29 59.09 o 18 0 0 801.28 816.40 138.76 o 22 0 0 1014.81 949.20 159.73 o 24 0 0 15.04 80.67 112.94 o 1 1 0 17782.13 19735.53 367.51 o 3 1 0 27258.83 28354.21 450.20 o 5 1 0 2086.82 2012.10 94.72 o 7 1 0 214.05 325.48 34.57 o 9 1 0 17149.70 18959.59 295.70 o 11 1 0 5480.62 7096.77 152.82 o 13 1 0 2299.01 2412.36 80.82 o 15 1 0 314.52 482.27 74.80 o 17 1 0 587.06 599.59 55.87 o 19 1 0 2020.73 1891.79 91.67 o 21 1 0 0.80 -2.22 42.86 o 23 1 0 141.20 204.91 78.72 o 0 2 0 14157.72 13785.35 508.85 o 2 2 0 9761.11 11534.81 299.91 o 4 2 0 3634.56 3617.35 103.90 o 6 2 0 1734.84 2230.52 110.93 o 8 2 0 97.87 303.46 162.96 o 10 2 0 161.66 319.92 72.91 o 12 2 0 534.54 771.60 50.56 o 14 2 0 3443.85 3390.37 105.01 o 16 2 0 186.09 223.82 51.06 o 18 2 0 64.25 162.88 53.10 o 20 2 0 111.29 136.93 53.08 o 22 2 0 286.06 289.50 67.54 o 24 2 0 70.76 101.44 58.29 o 1 3 0 6047.66 6124.37 115.86 o 3 3 0 1397.50 1509.29 68.17 o 5 3 0 828.76 875.57 36.93 o 7 3 0 38.78 156.61 52.60 o 9 3 0 9624.02 9640.80 217.17 o 11 3 0 9974.61 10277.79 268.17 o 13 3 0 461.37 481.69 59.34 o 15 3 0 87.40 71.66 48.25 o 17 3 0 98.53 31.81 40.93 o 19 3 0 24.92 97.58 50.39 o 21 3 0 503.75 576.91 77.28 o 23 3 0 47.71 18.37 51.63 o 0 4 0 111299.06 108293.92 2852.06 o 2 4 0 26991.17 28004.75 431.02 o 4 4 0 1091.67 1018.26 49.79 o 6 4 0 187.82 219.04 41.12 o 8 4 0 113.65 184.63 44.28 o 10 4 0 4321.01 4527.92 151.37 o 12 4 0 1.67 -10.81 39.44 o 14 4 0 120.34 260.24 69.86 o 16 4 0 0.28 -39.21 39.21 o 18 4 0 598.05 612.04 88.80 o 20 4 0 16.49 -28.16 45.04 o 1 5 0 4330.85 4476.59 110.15 o 3 5 0 120.53 142.04 35.11 o 5 5 0 351.11 416.75 48.73 o 7 5 0 24.58 176.45 67.54 o 9 5 0 1892.16 1899.29 100.64 o 11 5 0 859.81 1096.71 108.86 o 13 5 0 10.54 16.37 43.57 o 15 5 0 1.33 46.10 45.83 o 17 5 0 505.22 436.22 71.30 o 19 5 0 250.64 272.79 67.26 o 0 6 0 1878.27 2854.74 136.20 o 2 6 0 3191.89 3480.62 141.31 o 4 6 0 0.53 0.16 41.35 o 6 6 0 136.26 219.83 51.33 o 8 6 0 252.26 324.06 59.55 o 10 6 0 6.56 7.09 44.32 o 12 6 0 43.44 103.84 50.37 o 14 6 0 94.92 25.61 60.55 o 16 6 0 0.12 -42.61 46.69 o 1 7 0 1595.51 1594.68 102.00 o 3 7 0 23.77 57.06 46.86 o 5 7 0 0.07 -37.86 37.86 o 7 7 0 583.83 454.07 97.34 o 9 7 0 633.03 602.89 87.56 o 11 7 0 1018.21 1022.70 95.20 o 13 7 0 1.79 -14.24 46.19 o 0 8 0 5825.50 4708.04 358.18 o 2 8 0 3244.06 3405.54 425.95 o 4 8 0 67.57 143.56 64.26 o 6 8 0 54.27 3.51 49.60 o 8 8 0 274.17 252.95 66.42 o -23 1 1 218.70 73.84 65.04 o -21 1 1 51.26 29.69 47.74 o -19 1 1 189.48 266.70 49.97 o -17 1 1 2.27 -19.23 41.29 o -15 1 1 1134.10 1057.34 60.58 o -13 1 1 1123.58 1228.28 54.41 o -11 1 1 9506.05 10727.36 188.03 o -9 1 1 9053.11 9541.27 164.04 o -7 1 1 2326.30 2421.96 89.23 o -5 1 1 445.58 499.15 30.63 o -3 1 1 11078.41 10674.23 162.71 o -1 1 1 1477.63 1883.37 37.81 o 1 1 1 6483.25 6582.38 102.82 o 3 1 1 14532.79 14633.56 403.78 o 5 1 1 4322.25 4762.30 132.68 o 7 1 1 2961.02 2990.42 65.60 o 9 1 1 10980.70 12833.70 229.44 o 11 1 1 7411.90 8419.15 168.31 o 13 1 1 742.55 932.59 52.91 o 15 1 1 298.22 486.35 63.02 o 17 1 1 28.24 36.02 35.19 o 19 1 1 819.93 721.66 63.75 o 21 1 1 40.94 101.93 49.90 o 23 1 1 48.54 20.50 60.11 o -24 2 1 339.78 399.98 113.18 o -22 2 1 45.17 141.95 57.99 o -20 2 1 23.44 -26.98 44.32 o -18 2 1 3537.83 3138.31 197.48 o -16 2 1 556.29 514.34 52.35 o -14 2 1 220.40 239.18 45.03 o -12 2 1 380.64 346.97 51.96 o -10 2 1 1937.77 2011.06 124.59 o -8 2 1 4510.19 4549.27 90.86 o -6 2 1 7456.32 7067.50 122.82 o -4 2 1 3093.37 3028.57 78.65 o -2 2 1 215848.34 214984.61 3021.87 o 0 2 1 322624.84 317135.38 4438.37 o 2 2 1 8270.13 7350.73 162.33 o 4 2 1 11.20 67.56 39.03 o 6 2 1 4839.89 5428.98 255.70 o 8 2 1 11179.54 11777.29 292.27 o 10 2 1 3778.78 4452.90 105.11 o 12 2 1 163.33 306.63 46.90 o 14 2 1 682.43 698.47 60.81 o 16 2 1 744.03 846.14 72.42 o 18 2 1 1646.27 1673.35 109.98 o 20 2 1 655.10 716.41 107.59 o 22 2 1 637.12 621.85 79.68 o 24 2 1 127.37 135.01 63.38 o -23 3 1 2.17 -28.76 50.21 o -21 3 1 326.46 262.19 63.85 o -19 3 1 149.00 197.83 56.36 o -17 3 1 391.88 520.16 95.20 o -15 3 1 16.45 15.36 41.25 o -13 3 1 491.58 478.48 59.17 o -11 3 1 1805.44 2058.91 79.47 o -9 3 1 3298.24 3118.14 187.64 o -7 3 1 1661.71 1809.50 66.41 o -5 3 1 44.07 -17.41 17.41 o -3 3 1 183.54 307.62 30.20 o -1 3 1 3290.41 3263.87 75.36 o 1 3 1 7547.94 7546.48 135.09 o 3 3 1 6604.06 6921.15 179.67 o 5 3 1 3985.58 3834.19 80.65 o 7 3 1 1411.84 1672.51 62.28 o 9 3 1 10380.60 11050.50 216.83 o 11 3 1 645.76 937.73 83.12 o 13 3 1 40.64 81.12 54.49 o 15 3 1 29.58 2.03 56.24 o 17 3 1 712.86 783.35 77.24 o 19 3 1 2237.50 2182.60 166.28 o 21 3 1 0.62 99.28 51.59 o 23 3 1 9.75 5.83 52.75 o -20 4 1 109.34 158.63 57.22 o -18 4 1 160.34 174.53 54.30 o -16 4 1 68.95 69.47 46.23 o -14 4 1 252.08 299.39 56.48 o -12 4 1 270.92 329.30 56.24 o -10 4 1 1026.15 1076.74 117.07 o -8 4 1 692.76 723.68 52.66 o -6 4 1 6.76 9.04 23.22 o -4 4 1 115.74 267.30 70.39 o -2 4 1 6.30 264.61 90.35 o 0 4 1 1268.07 8572.09 290.96 o 2 4 1 17345.28 18346.31 463.75 o 4 4 1 1374.07 1492.38 107.26 o 6 4 1 321.78 278.30 28.61 o 8 4 1 1288.23 1340.91 64.90 o 10 4 1 870.73 1022.43 75.37 o 12 4 1 2.68 75.66 44.21 o 14 4 1 297.28 292.01 56.05 o 16 4 1 38.06 52.51 54.03 o 18 4 1 304.50 371.56 65.09 o 20 4 1 29.51 95.43 52.98 o -19 5 1 43.02 131.43 60.35 o -17 5 1 178.46 155.68 58.36 o -15 5 1 71.42 134.00 60.55 o -13 5 1 106.01 179.46 51.21 o -11 5 1 3641.55 3698.15 171.87 o -9 5 1 534.69 825.37 102.00 o -7 5 1 29.11 64.87 44.85 o -5 5 1 362.15 420.72 51.11 o -3 5 1 1732.08 1830.32 69.58 o -1 5 1 2373.00 2483.17 80.34 o 1 5 1 1196.84 1117.67 71.91 o 3 5 1 1205.24 1161.67 56.91 o 5 5 1 508.61 502.51 55.09 o 7 5 1 711.32 908.57 75.39 o 9 5 1 1895.52 1982.54 115.97 o 11 5 1 806.65 943.07 80.16 o 13 5 1 290.41 265.83 66.60 o 15 5 1 84.16 135.69 50.80 o 17 5 1 444.43 484.93 72.20 o 19 5 1 85.14 103.56 54.13 o -16 6 1 125.49 139.07 59.31 o -14 6 1 113.69 163.26 55.93 o -12 6 1 145.16 113.88 52.79 o -10 6 1 114.03 73.37 45.62 o -8 6 1 207.15 238.81 55.91 o -6 6 1 56.60 57.21 42.00 o -4 6 1 473.39 472.92 89.89 o -2 6 1 17828.29 16841.85 295.99 o 0 6 1 12674.30 12613.24 237.34 o 2 6 1 178.07 195.67 45.85 o 4 6 1 947.73 1014.65 151.84 o 6 6 1 294.71 210.70 52.43 o 8 6 1 1940.95 1791.73 167.21 o 10 6 1 70.86 100.91 50.11 o 12 6 1 81.26 150.20 53.23 o 14 6 1 277.58 155.64 70.08 o 16 6 1 361.95 403.12 77.85 o -13 7 1 52.96 72.97 53.41 o -11 7 1 390.44 206.01 59.10 o -9 7 1 286.02 272.42 71.73 o -7 7 1 580.86 625.63 119.70 o -5 7 1 20.87 82.95 48.67 o -3 7 1 689.73 737.51 86.17 o -1 7 1 809.72 924.76 81.67 o 1 7 1 7.20 -17.30 42.46 o 3 7 1 1.78 21.56 45.80 o 5 7 1 65.58 99.46 53.36 o 7 7 1 652.31 563.72 87.56 o 9 7 1 877.97 805.15 87.71 o 11 7 1 42.29 69.00 64.28 o 13 7 1 112.67 117.64 57.98 o -8 8 1 136.36 249.92 68.02 o -6 8 1 55.75 27.00 51.95 o -4 8 1 352.31 316.32 80.54 o -2 8 1 65.04 144.07 109.71 o 0 8 1 256.77 347.06 167.80 o 2 8 1 1063.98 874.50 134.62 o 4 8 1 97.60 86.67 56.55 o 6 8 1 129.59 168.20 63.81 o 8 8 1 99.21 19.41 52.84 o -24 0 2 70.49 26.78 76.41 o -22 0 2 445.67 396.91 122.62 o -20 0 2 3450.10 3098.92 179.11 o -18 0 2 6605.13 6148.50 207.94 o -16 0 2 235.65 187.49 51.98 o -14 0 2 514.01 545.78 73.12 o -12 0 2 623.49 673.15 58.24 o -10 0 2 7457.39 7714.01 200.48 o -8 0 2 21002.23 20211.23 438.31 o -6 0 2 11631.27 10631.45 240.28 o -4 0 2 3811.52 3631.71 93.04 o -2 0 2 111978.31 110029.34 2195.67 o 0 0 2 2709.94 2823.69 63.89 o 2 0 2 1317.55 1386.38 40.34 o 4 0 2 12.38 -19.19 19.19 o 6 0 2 13059.12 13666.89 541.01 o 8 0 2 4345.66 4585.87 130.93 o 10 0 2 4800.84 5379.00 153.55 o 12 0 2 3159.65 3830.16 130.42 o 14 0 2 101.26 112.40 42.77 o 16 0 2 134.81 149.11 50.23 o 18 0 2 3222.74 3388.82 144.13 o 20 0 2 1318.44 1397.71 130.47 o 22 0 2 31.33 133.66 70.62 o -23 1 2 21.02 13.09 58.47 o -21 1 2 259.46 229.40 52.71 o -19 1 2 157.03 35.42 39.11 o -17 1 2 40.81 0.77 37.28 o -15 1 2 0.30 -27.18 27.18 o -13 1 2 40.38 18.89 25.28 o -11 1 2 8125.80 8553.33 156.85 o -9 1 2 0.70 31.97 23.33 o -7 1 2 7386.52 6928.19 122.16 o -5 1 2 435.91 424.11 23.73 o -3 1 2 488.17 541.56 27.90 o -1 1 2 4853.73 4842.32 79.63 o 1 1 2 1215.95 1255.32 36.55 o 3 1 2 982.66 930.92 36.58 o 5 1 2 5704.26 5219.93 91.58 o 7 1 2 3099.90 3249.31 74.83 o 9 1 2 9158.28 9741.92 167.54 o 11 1 2 194.12 149.58 41.18 o 13 1 2 154.85 228.34 46.31 o 15 1 2 707.48 783.28 51.58 o 17 1 2 0.93 -27.80 40.52 o 19 1 2 1705.56 1671.58 85.12 o 21 1 2 87.84 36.28 46.41 o 23 1 2 375.65 470.92 84.91 o -24 2 2 23.63 30.73 61.48 o -22 2 2 169.31 173.88 59.99 o -20 2 2 392.85 388.44 65.12 o -18 2 2 189.79 182.25 50.77 o -16 2 2 277.94 344.29 46.56 o -14 2 2 52.97 105.26 35.08 o -12 2 2 6068.34 6051.72 124.48 o -10 2 2 1690.21 1637.99 54.07 o -8 2 2 277.68 351.43 26.41 o -6 2 2 820.50 824.77 49.55 o -4 2 2 7369.33 6797.47 118.18 o -2 2 2 1341.79 1293.10 56.06 o 0 2 2 1655.97 1513.35 48.83 o 2 2 2 1220.52 1284.59 39.28 o 4 2 2 173.82 160.41 16.40 o 6 2 2 2160.48 2414.15 209.47 o 8 2 2 0.05 105.08 54.86 o 10 2 2 146.30 197.90 28.09 o 12 2 2 1189.69 1097.92 47.87 o 14 2 2 7.04 50.56 42.06 o 16 2 2 172.71 231.76 56.36 o 18 2 2 11.90 153.65 68.34 o 20 2 2 116.98 156.00 67.54 o 22 2 2 33.73 36.72 47.61 o 24 2 2 26.11 26.79 57.60 o -23 3 2 5.47 -31.38 51.40 o -21 3 2 22.01 41.90 49.89 o -19 3 2 58.39 115.01 56.02 o -17 3 2 23.47 32.72 43.61 o -15 3 2 710.42 549.47 74.33 o -13 3 2 201.35 235.50 40.31 o -11 3 2 1329.76 1434.55 67.95 o -9 3 2 5.70 26.68 27.90 o -7 3 2 2283.60 2291.18 60.27 o -5 3 2 147.15 139.41 22.57 o -3 3 2 2315.87 2508.89 64.07 o -1 3 2 2152.06 2474.39 63.93 o 1 3 2 4206.34 4677.29 240.02 o 3 3 2 401.40 524.73 59.26 o 5 3 2 160.37 193.47 45.24 o 7 3 2 1231.37 1381.44 55.45 o 9 3 2 358.84 301.15 158.12 o 11 3 2 621.10 785.72 77.27 o 13 3 2 1056.80 1121.89 77.80 o 15 3 2 143.44 49.66 40.67 o 17 3 2 1316.76 1090.34 86.84 o 19 3 2 9.09 46.51 46.67 o 21 3 2 180.89 133.67 66.53 o 23 3 2 4.54 31.26 53.83 o -20 4 2 716.15 721.42 83.76 o -18 4 2 1388.50 1195.37 97.29 o -16 4 2 930.48 996.31 87.23 o -14 4 2 182.26 74.01 48.90 o -12 4 2 10.34 25.23 42.59 o -10 4 2 516.16 529.27 51.78 o -8 4 2 1355.77 1359.81 67.18 o -6 4 2 288.63 277.32 30.68 o -4 4 2 3588.41 3468.46 105.41 o -2 4 2 32322.19 33283.22 505.23 o 0 4 2 2594.24 2804.91 92.95 o 2 4 2 7977.79 7842.99 149.21 o 4 4 2 1882.55 1944.60 61.93 o 6 4 2 2715.23 2513.65 67.15 o 8 4 2 1223.32 1374.92 80.89 o 10 4 2 782.63 768.39 99.67 o 12 4 2 67.94 -1.61 38.39 o 14 4 2 263.49 252.30 55.20 o 16 4 2 239.88 328.86 103.01 o 18 4 2 854.90 965.34 88.65 o 20 4 2 1074.19 1136.74 139.26 o -19 5 2 9.73 6.95 60.55 o -17 5 2 321.42 303.97 66.12 o -15 5 2 12.65 11.04 69.01 o -13 5 2 224.36 290.75 58.96 o -11 5 2 1129.30 1279.69 89.45 o -9 5 2 32.78 91.67 44.55 o -7 5 2 2331.70 2197.06 90.31 o -5 5 2 1026.30 987.38 56.76 o -3 5 2 3327.32 3418.86 94.24 o -1 5 2 380.78 522.75 48.10 o 1 5 2 143.70 189.16 38.91 o 3 5 2 83.31 118.67 32.95 o 5 5 2 6.54 -12.58 39.69 o 7 5 2 3234.10 3246.49 143.92 o 9 5 2 1107.16 1184.86 91.29 o 11 5 2 13.61 137.99 54.03 o 13 5 2 0.64 -33.60 39.97 o 15 5 2 33.27 -19.29 40.93 o 17 5 2 273.85 237.73 65.37 o 19 5 2 106.92 79.13 55.51 o -16 6 2 93.40 53.61 54.41 o -14 6 2 16.28 32.71 49.82 o -12 6 2 511.35 504.41 73.57 o -10 6 2 202.85 115.51 49.07 o -8 6 2 427.37 458.71 64.20 o -6 6 2 601.56 656.01 70.57 o -4 6 2 101.41 79.63 40.85 o -2 6 2 3857.85 3503.90 104.55 o 0 6 2 76.28 130.95 40.81 o 2 6 2 1013.25 1041.00 83.27 o 4 6 2 0.22 22.71 41.52 o 6 6 2 45.45 27.81 40.70 o 8 6 2 354.88 317.65 68.00 o 10 6 2 205.68 87.55 47.28 o 12 6 2 169.39 163.85 54.30 o 14 6 2 0.02 -42.55 42.55 o 16 6 2 54.58 72.03 52.56 o -13 7 2 405.14 391.93 69.93 o -11 7 2 0.00 -20.56 48.34 o -9 7 2 11.49 -44.45 44.45 o -7 7 2 90.29 91.72 47.75 o -5 7 2 2.62 -23.60 43.93 o -3 7 2 764.46 610.31 71.22 o -1 7 2 175.69 234.42 68.52 o 1 7 2 2.74 83.46 47.91 o 3 7 2 172.51 86.81 56.36 o 5 7 2 188.68 187.11 54.81 o 7 7 2 9.08 52.51 54.71 o 9 7 2 211.16 190.91 57.33 o 11 7 2 50.03 -16.42 45.17 o 13 7 2 0.93 37.83 51.47 o -8 8 2 124.55 156.19 63.33 o -6 8 2 6.21 -10.67 48.47 o -4 8 2 1766.38 1641.92 163.86 o -2 8 2 3674.28 3928.86 241.58 o 0 8 2 298.62 435.66 110.65 o 2 8 2 265.45 276.32 169.41 o 4 8 2 105.80 -1.26 52.52 o 6 8 2 744.94 653.44 125.76 o 8 8 2 80.70 42.08 54.17 o -23 1 3 28.69 4.03 58.92 o -21 1 3 39.83 63.62 42.62 o -19 1 3 1043.75 810.77 73.89 o -17 1 3 11.73 30.25 30.68 o -15 1 3 33.74 63.18 30.24 o -13 1 3 170.25 199.68 31.65 o -11 1 3 1142.98 1354.57 51.77 o -9 1 3 4155.52 4075.22 87.41 o -7 1 3 4475.73 4350.12 86.07 o -5 1 3 442.98 500.46 25.93 o -3 1 3 6933.57 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