#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/01/2230189.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_2230189_Fobs loop_ _publ_author_name 'Ahmad, Rohaya' 'Jeinie, Mohamad Faiz' 'Ismail, Nor Hadiani' 'Hazni, Hazrina' 'Ng, Seik Weng' _publ_section_title ; 3-Acetyl-5-hydroxy-2-methylanthra[1,2-b]furan-6,11-dione ; _journal_coeditor_code XU5188 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1144 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 110.342 _cell_angle_gamma 90.000 _cell_length_a 12.5739 _cell_length_b 22.0375 _cell_length_c 10.7453 _exptl_crystal_F_000 1328.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file xu5188Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 551.70 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1366.84 1603.78 98.79 o 3 0 0 12158.64 11516.46 238.13 o 4 0 0 748.20 777.72 71.76 o 5 0 0 1634.93 1743.03 120.40 o 6 0 0 2809.43 2887.90 168.98 o 7 0 0 388.19 338.09 80.48 o 8 0 0 1583.02 1543.78 152.38 o 9 0 0 48.54 26.87 49.14 o 10 0 0 25.04 28.02 58.27 o 11 0 0 90.74 125.39 44.21 o 12 0 0 73.29 188.79 88.00 o 13 0 0 0.12 -118.64 79.10 o 14 0 0 6.85 149.24 133.88 o 2 1 0 818.62 813.60 38.15 o 3 1 0 17506.07 16899.26 199.25 o 4 1 0 2720.45 2651.53 92.32 o 5 1 0 645.82 690.52 54.39 o 6 1 0 36.44 50.78 20.61 o 7 1 0 0.25 -0.29 18.91 o 8 1 0 83.22 32.79 26.14 o 9 1 0 202.15 52.60 50.66 o 10 1 0 7.36 -60.56 40.37 o 11 1 0 0.06 48.25 27.80 o 12 1 0 193.95 24.27 70.90 o 13 1 0 8.41 -19.57 59.53 o 14 1 0 29.77 18.85 74.42 o 1 2 0 4.51 5.51 11.34 o 2 2 0 982.19 1005.22 77.56 o 3 2 0 6944.51 6948.47 122.16 o 4 2 0 199.14 180.26 21.48 o 5 2 0 2.31 21.40 16.17 o 6 2 0 166.48 141.88 23.08 o 7 2 0 361.53 279.45 84.59 o 8 2 0 79.73 40.08 28.87 o 9 2 0 243.88 162.71 26.09 o 10 2 0 24.18 12.24 28.80 o 11 2 0 32.85 83.05 50.55 o 12 2 0 19.98 -19.47 225.43 o 13 2 0 6.60 63.79 153.28 o 1 3 0 128.26 114.36 34.82 o 2 3 0 398.00 371.11 54.67 o 3 3 0 1478.11 1406.90 112.91 o 4 3 0 1345.24 1308.09 48.65 o 5 3 0 901.51 866.03 53.35 o 6 3 0 229.40 142.68 32.27 o 7 3 0 36.60 8.90 21.03 o 8 3 0 0.06 -48.36 32.24 o 9 3 0 551.46 424.60 62.85 o 10 3 0 225.43 215.37 41.01 o 11 3 0 31.45 85.92 27.43 o 12 3 0 19.67 14.63 29.96 o 13 3 0 84.14 118.70 97.81 o 0 4 0 5311.22 4660.68 191.49 o 1 4 0 276.25 282.64 24.14 o 2 4 0 9489.28 8412.95 189.46 o 3 4 0 0.87 50.65 35.91 o 4 4 0 2260.13 2067.36 63.01 o 5 4 0 322.39 301.24 24.66 o 6 4 0 571.80 443.04 85.43 o 7 4 0 86.53 75.70 16.92 o 8 4 0 0.25 -16.57 16.07 o 9 4 0 64.06 15.87 31.39 o 10 4 0 257.59 279.31 41.82 o 11 4 0 5.77 33.55 25.36 o 12 4 0 113.60 30.02 24.23 o 13 4 0 181.20 323.98 129.28 o 1 5 0 46.99 51.72 21.43 o 2 5 0 0.85 10.86 14.06 o 3 5 0 6.35 6.55 15.59 o 4 5 0 4454.64 3795.46 367.31 o 5 5 0 392.55 353.68 36.87 o 6 5 0 36.13 34.13 30.01 o 7 5 0 77.29 76.11 13.69 o 8 5 0 405.20 375.59 62.89 o 9 5 0 684.53 697.17 56.82 o 10 5 0 1210.94 1234.89 79.38 o 11 5 0 99.28 191.94 36.68 o 12 5 0 7.47 90.19 76.67 o 13 5 0 98.94 101.95 92.86 o 0 6 0 5123.23 4795.88 174.15 o 1 6 0 708.78 614.15 58.12 o 2 6 0 2940.13 2850.04 72.02 o 3 6 0 68.96 131.22 25.63 o 4 6 0 1400.36 1462.65 140.49 o 5 6 0 0.32 16.25 16.34 o 6 6 0 129.46 113.27 23.71 o 7 6 0 75.37 79.99 37.63 o 8 6 0 1218.09 1172.75 115.77 o 9 6 0 2186.19 2165.85 131.90 o 10 6 0 43.69 76.37 54.95 o 11 6 0 110.03 110.03 32.39 o 12 6 0 1.05 163.99 101.16 o 13 6 0 228.46 238.52 174.85 o 1 7 0 2304.26 2296.65 87.35 o 2 7 0 472.49 494.20 34.87 o 3 7 0 3764.62 3905.24 137.48 o 4 7 0 1540.88 1414.27 83.69 o 5 7 0 71.75 26.20 35.92 o 6 7 0 153.40 168.67 72.94 o 7 7 0 29.28 -29.12 69.96 o 8 7 0 478.44 324.67 139.24 o 9 7 0 299.30 315.26 115.60 o 10 7 0 684.24 697.36 165.09 o 11 7 0 83.28 124.99 74.72 o 12 7 0 2.70 172.54 101.62 o 13 7 0 0.14 0.35 83.89 o 0 8 0 4623.38 4647.76 195.43 o 1 8 0 3092.18 2909.83 106.40 o 2 8 0 174.02 193.88 32.68 o 3 8 0 577.84 496.92 39.23 o 4 8 0 429.22 496.50 55.45 o 5 8 0 44.59 55.72 53.04 o 6 8 0 155.06 238.94 93.89 o 7 8 0 20.36 -37.30 71.30 o 8 8 0 153.62 167.47 150.93 o 9 8 0 127.25 169.67 82.57 o 10 8 0 219.54 325.29 112.57 o 11 8 0 315.16 292.50 135.32 o 12 8 0 73.09 116.48 91.18 o 13 8 0 79.75 173.74 122.44 o 1 9 0 4069.59 3931.56 132.67 o 2 9 0 2317.74 2579.69 100.23 o 3 9 0 382.33 352.54 38.28 o 4 9 0 1999.31 1983.58 126.67 o 5 9 0 3987.93 4008.49 169.10 o 6 9 0 95.71 7.86 48.50 o 7 9 0 371.16 254.00 56.01 o 8 9 0 1010.98 1290.14 264.37 o 9 9 0 935.28 1138.99 185.03 o 10 9 0 2.41 103.44 51.59 o 11 9 0 3.33 -10.24 196.17 o 12 9 0 11.50 85.23 85.40 o 13 9 0 8.90 204.94 122.94 o 0 10 0 7546.97 7952.73 285.22 o 1 10 0 7432.96 7657.02 195.13 o 2 10 0 880.09 896.54 62.05 o 3 10 0 829.16 818.81 62.27 o 4 10 0 694.57 677.86 61.39 o 5 10 0 557.41 525.28 80.97 o 6 10 0 712.32 668.15 105.31 o 7 10 0 55.23 42.65 88.22 o 8 10 0 16.59 33.73 102.23 o 9 10 0 3.31 31.43 51.41 o 10 10 0 91.21 131.19 110.82 o 11 10 0 0.13 6.84 63.71 o 12 10 0 0.86 -30.47 69.51 o 1 11 0 6774.32 7088.01 196.34 o 2 11 0 1404.42 1466.50 85.88 o 3 11 0 7.12 20.73 21.47 o 4 11 0 1471.07 1551.77 95.64 o 5 11 0 2984.15 3317.20 260.76 o 6 11 0 315.36 233.54 88.65 o 7 11 0 150.37 75.42 84.81 o 8 11 0 4.92 152.17 122.35 o 9 11 0 0.15 -32.83 66.52 o 10 11 0 207.97 214.08 149.66 o 11 11 0 49.13 206.09 129.68 o 12 11 0 0.12 64.23 202.83 o 0 12 0 663.51 797.58 100.62 o 1 12 0 10.20 -20.64 27.03 o 2 12 0 80.11 61.41 28.44 o 3 12 0 20.49 -11.59 29.52 o 4 12 0 306.20 303.87 31.20 o 5 12 0 423.04 397.28 127.66 o 6 12 0 98.77 118.36 32.91 o 7 12 0 120.40 323.55 164.59 o 8 12 0 113.56 -37.82 75.66 o 9 12 0 1.69 194.73 144.35 o 10 12 0 13.56 32.97 100.39 o 11 12 0 2.64 -30.40 87.44 o 12 12 0 253.50 422.70 180.32 o 1 13 0 13.29 9.87 31.70 o 2 13 0 1.89 3.91 21.68 o 3 13 0 11.92 2.96 38.17 o 4 13 0 41.84 28.42 34.79 o 5 13 0 4.17 31.07 24.88 o 6 13 0 474.34 673.81 90.09 o 7 13 0 64.16 -32.86 108.40 o 8 13 0 41.02 -13.54 84.94 o 9 13 0 270.05 366.19 163.70 o 10 13 0 26.52 -169.43 134.63 o 11 13 0 13.68 -67.07 99.39 o 12 13 0 63.78 517.50 256.12 o 0 14 0 720.17 718.21 102.23 o 1 14 0 66.85 61.60 23.05 o 2 14 0 21.09 -13.76 23.53 o 3 14 0 3.36 -14.47 25.47 o 4 14 0 1090.27 1146.43 84.43 o 5 14 0 343.05 256.81 84.47 o 6 14 0 59.54 72.71 52.25 o 7 14 0 112.26 345.60 170.24 o 8 14 0 87.46 43.79 93.05 o 9 14 0 4.92 -96.68 73.92 o 10 14 0 78.75 296.49 168.91 o 11 14 0 368.72 47.57 84.91 o 1 15 0 18.45 15.45 32.03 o 2 15 0 756.48 811.00 82.38 o 3 15 0 68.51 49.04 30.62 o 4 15 0 1627.74 1695.30 108.45 o 5 15 0 728.81 778.59 72.25 o 6 15 0 734.19 753.93 104.27 o 7 15 0 248.76 296.95 165.01 o 8 15 0 103.16 151.09 117.28 o 9 15 0 1272.44 1546.05 357.67 o 10 15 0 2129.78 2667.19 491.95 o 11 15 0 742.03 684.98 277.70 o 0 16 0 1245.68 1380.72 174.99 o 1 16 0 1363.75 1356.78 109.03 o 2 16 0 191.86 196.84 49.74 o 3 16 0 194.96 65.27 84.83 o 4 16 0 1518.44 1717.68 125.08 o 5 16 0 729.40 708.73 72.69 o 6 16 0 45.21 9.90 53.97 o 7 16 0 464.06 418.46 69.16 o 8 16 0 150.68 158.11 108.20 o 9 16 0 233.59 410.39 195.63 o 10 16 0 42.63 196.27 173.70 o 11 16 0 230.86 419.04 219.91 o 1 17 0 151.54 121.82 38.25 o 2 17 0 236.69 276.77 67.61 o 3 17 0 3637.50 3754.81 202.31 o 4 17 0 3721.28 4112.92 255.33 o 5 17 0 68.64 52.06 23.18 o 6 17 0 18.83 -20.84 67.76 o 7 17 0 379.03 440.47 172.79 o 8 17 0 789.86 798.02 242.08 o 9 17 0 161.08 154.45 124.74 o 10 17 0 59.12 -7.45 104.92 o 0 18 0 363.51 325.73 88.73 o 1 18 0 325.40 279.85 56.52 o 2 18 0 27.60 63.88 39.16 o 3 18 0 2767.51 2944.26 242.76 o 4 18 0 350.80 398.89 93.34 o 5 18 0 181.22 52.07 97.73 o 6 18 0 265.79 199.91 67.35 o 7 18 0 216.76 273.11 155.28 o 8 18 0 529.85 961.31 297.40 o 9 18 0 311.17 550.02 224.66 o 10 18 0 31.23 292.79 201.27 o 1 19 0 9.07 31.74 34.33 o 2 19 0 1.36 19.62 35.95 o 3 19 0 264.17 260.01 85.92 o 4 19 0 494.49 490.12 95.69 o 5 19 0 12.44 -9.82 28.59 o 6 19 0 283.15 502.80 201.91 o 7 19 0 6.13 75.70 127.88 o 8 19 0 11.79 161.63 150.08 o 9 19 0 167.16 104.10 120.80 o 0 20 0 364.79 471.84 156.91 o 1 20 0 631.52 613.60 98.66 o 2 20 0 25.41 67.50 38.77 o 3 20 0 373.08 411.51 74.22 o 4 20 0 3.10 -6.77 41.94 o 5 20 0 426.02 391.28 80.52 o 6 20 0 137.44 71.89 62.23 o 7 20 0 34.46 77.50 102.39 o 8 20 0 144.60 290.08 203.56 o 9 20 0 39.75 46.93 186.40 o 1 21 0 71.13 4.91 39.64 o 2 21 0 43.09 71.58 42.33 o 3 21 0 1.68 3.93 34.70 o 4 21 0 2.80 -3.58 43.60 o 5 21 0 485.95 745.06 268.93 o 6 21 0 239.56 330.96 176.51 o 7 21 0 2.90 127.33 161.30 o 8 21 0 38.65 475.63 233.60 o 0 22 0 2283.65 2370.88 371.69 o 1 22 0 69.65 6.22 43.77 o 2 22 0 85.95 30.25 63.24 o 3 22 0 48.11 47.54 34.96 o 4 22 0 21.92 -17.16 51.87 o 5 22 0 72.92 -15.63 70.32 o 6 22 0 141.81 55.63 126.58 o 7 22 0 126.33 222.75 104.08 o 1 23 0 5.88 34.98 46.50 o 2 23 0 139.31 174.97 89.84 o 3 23 0 14.07 1.69 70.38 o 4 23 0 5.39 -36.35 64.07 o 5 23 0 21.83 37.38 111.07 o 6 23 0 51.30 109.54 102.42 o 0 24 0 0.92 69.07 88.88 o 1 24 0 7.03 9.40 51.75 o 2 24 0 25.05 60.18 109.07 o 3 24 0 5.39 47.57 44.93 o 4 24 0 29.79 -54.73 145.91 o 5 24 0 91.34 346.81 196.68 o 1 25 0 76.53 83.26 47.53 o 2 25 0 39.57 40.09 55.47 o 3 25 0 301.19 398.61 220.37 o 4 25 0 281.50 357.11 189.25 o 0 26 0 161.00 245.84 165.53 o 1 26 0 332.76 495.24 141.65 o -14 1 1 212.57 180.12 106.87 o -13 1 1 105.00 84.82 45.08 o -12 1 1 23.05 69.97 40.67 o -11 1 1 109.51 138.07 95.52 o -10 1 1 0.66 24.89 45.35 o -9 1 1 54.21 61.34 31.74 o -8 1 1 34.45 25.69 23.22 o -7 1 1 39.50 11.80 16.30 o -6 1 1 143.01 144.99 22.04 o -5 1 1 4006.38 4105.01 111.77 o -4 1 1 6.53 30.69 19.84 o -3 1 1 1600.49 1646.20 62.98 o -2 1 1 4882.41 4951.58 148.72 o -1 1 1 28637.00 28944.13 402.09 o 0 1 1 228.40 79.05 25.17 o 1 1 1 1663.07 1646.96 87.63 o 2 1 1 372.24 364.14 38.97 o 3 1 1 304367.88 300898.66 1153.36 o 4 1 1 13.52 7.82 14.95 o 5 1 1 94.01 109.05 22.59 o 6 1 1 0.23 -46.24 30.82 o 7 1 1 261.09 190.52 41.39 o 8 1 1 32.41 44.04 37.86 o 9 1 1 281.16 352.35 65.67 o 10 1 1 0.14 -84.67 56.44 o 11 1 1 132.96 93.61 49.25 o 12 1 1 0.56 -29.76 120.98 o 13 1 1 4.43 -3.44 40.32 o -14 2 1 1.00 -41.23 53.32 o -13 2 1 35.17 28.20 81.41 o -12 2 1 11.38 110.86 58.92 o -11 2 1 85.87 127.16 39.03 o -10 2 1 10.83 62.73 49.31 o -9 2 1 2.09 8.43 42.35 o -8 2 1 44.14 48.64 39.34 o -7 2 1 106.20 93.44 23.26 o -6 2 1 119.53 117.13 17.10 o -5 2 1 31.28 16.09 21.64 o -4 2 1 0.58 6.59 14.47 o -3 2 1 897.23 966.99 79.80 o -2 2 1 135.54 176.94 49.03 o -1 2 1 9788.53 9086.63 170.57 o 0 2 1 4763.53 4749.78 137.69 o 1 2 1 4762.17 4353.56 116.28 o 2 2 1 8530.60 8138.63 170.48 o 3 2 1 15526.70 15288.11 204.98 o 4 2 1 315.90 324.51 38.17 o 5 2 1 282.04 278.25 38.67 o 6 2 1 494.82 514.78 56.01 o 7 2 1 128.30 106.32 39.83 o 8 2 1 11.11 49.09 51.82 o 9 2 1 96.71 70.11 33.89 o 10 2 1 0.37 -65.43 43.62 o 11 2 1 20.64 2.70 55.18 o 12 2 1 0.01 -1.07 75.53 o 13 2 1 10.75 -61.31 105.53 o -14 3 1 71.40 128.21 112.81 o -13 3 1 27.44 -61.11 40.74 o -12 3 1 27.39 48.28 45.23 o -11 3 1 237.22 148.80 57.37 o -10 3 1 192.63 174.19 63.06 o -9 3 1 10.33 66.63 38.29 o -8 3 1 110.54 190.17 35.52 o -7 3 1 1.02 34.08 24.98 o -6 3 1 345.37 387.03 37.15 o -5 3 1 29.02 36.44 15.63 o -4 3 1 2680.79 2807.40 90.95 o -3 3 1 1215.33 1246.77 57.57 o -2 3 1 35.50 68.07 45.25 o -1 3 1 3654.35 3497.04 95.68 o 0 3 1 9514.72 8622.99 195.77 o 1 3 1 86.04 124.38 15.51 o 2 3 1 1045.65 1038.86 56.44 o 3 3 1 2222.26 2003.54 84.55 o 4 3 1 465.92 455.60 40.49 o 5 3 1 2377.88 2332.06 89.18 o 6 3 1 0.16 9.00 15.45 o 7 3 1 39.92 61.73 27.30 o 8 3 1 2.17 -0.54 22.35 o 9 3 1 2.41 26.45 32.06 o 10 3 1 0.08 -43.15 28.77 o 11 3 1 7.52 -30.41 56.44 o 12 3 1 1.94 15.40 37.34 o 13 3 1 65.58 11.69 67.00 o -14 4 1 274.72 278.48 87.06 o -13 4 1 55.16 274.28 101.73 o -12 4 1 48.50 23.71 28.03 o -11 4 1 419.34 407.23 59.71 o -10 4 1 0.70 20.40 28.95 o -9 4 1 71.75 25.81 48.07 o -8 4 1 730.33 709.85 80.47 o -7 4 1 6.76 12.50 28.56 o -6 4 1 1540.88 1589.05 88.61 o -5 4 1 61.83 44.42 13.50 o -4 4 1 46.00 35.92 36.79 o -3 4 1 4533.67 4131.95 252.72 o -2 4 1 525.25 521.49 53.48 o -1 4 1 1972.05 2038.45 80.54 o 0 4 1 20.45 29.60 31.53 o 1 4 1 1274.25 1198.26 58.26 o 2 4 1 1265.23 1263.21 58.73 o 3 4 1 152.07 146.13 24.94 o 4 4 1 20.31 4.91 15.26 o 5 4 1 500.80 494.49 45.10 o 6 4 1 65.98 61.36 23.94 o 7 4 1 2.80 8.47 19.80 o 8 4 1 29.95 46.15 47.96 o 9 4 1 58.53 70.87 21.28 o 10 4 1 0.28 11.75 19.97 o 11 4 1 18.61 34.33 40.22 o 12 4 1 1010.41 1111.37 219.03 o 13 4 1 24.80 90.23 72.26 o -14 5 1 63.30 -51.28 146.20 o -13 5 1 92.35 281.58 116.65 o -12 5 1 78.95 120.06 72.58 o -11 5 1 1354.15 984.71 141.61 o -10 5 1 1655.45 1308.78 154.77 o -9 5 1 147.44 120.82 22.45 o -8 5 1 280.58 239.58 44.65 o -7 5 1 1021.26 1046.86 86.89 o -6 5 1 1353.97 1226.54 129.92 o -5 5 1 105.56 106.99 28.15 o -4 5 1 829.23 782.65 128.91 o -3 5 1 48.04 -4.10 42.45 o -2 5 1 1504.83 1420.77 65.24 o -1 5 1 966.94 908.80 60.40 o 0 5 1 161.51 125.29 29.04 o 1 5 1 2242.36 2231.71 77.51 o 2 5 1 35.17 28.40 18.10 o 3 5 1 315.05 364.19 35.09 o 4 5 1 765.66 755.41 55.45 o 5 5 1 144.05 100.28 28.21 o 6 5 1 164.08 163.98 28.66 o 7 5 1 62.33 53.13 18.53 o 8 5 1 75.28 109.25 50.84 o 9 5 1 274.52 215.04 46.24 o 10 5 1 596.04 619.80 68.57 o 11 5 1 55.52 0.36 33.09 o 12 5 1 423.23 574.74 147.57 o 13 5 1 0.42 -22.28 65.88 o -14 6 1 119.00 64.53 164.95 o -13 6 1 53.52 8.88 83.20 o -12 6 1 163.72 312.89 126.70 o -11 6 1 627.73 610.63 123.38 o -10 6 1 1.23 -15.83 44.45 o -9 6 1 37.22 36.50 37.64 o -8 6 1 1118.47 981.23 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