#------------------------------------------------------------------------------ #$Date: 2010-11-03 10:57:48 +0200 (Wed, 03 Nov 2010) $ #$Revision: 1704 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2226973.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_2226973_Fobs loop_ _publ_author_name 'Awang, Khalijah' 'Loong, Xe Min' 'Mohamad, Khalit' 'Chong, Soon Lim' 'Ng, Seik Weng' _publ_section_title ; Cycloart-24-ene-3{\b},26-diol from the leaves of Aglaia exima ; _journal_coeditor_code JH2187 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2142 _journal_volume 66 _journal_year 2010 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.029 _cell_angle_gamma 90.000 _cell_length_a 9.9950 _cell_length_b 7.5120 _cell_length_c 34.8203 _exptl_crystal_F_000 984.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file jh2187Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21 4185 Friedel pairs' _shelx_refln_list_code 4 _shelx_f_calc_maximum 364.01 _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' 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 3839.09 3384.42 95.49 o 2 0 0 815.63 683.19 26.50 o 3 0 0 1034.95 953.20 36.32 o 4 0 0 0.72 3.11 12.58 o 5 0 0 62.75 43.82 15.86 o 6 0 0 142.15 138.45 20.85 o 7 0 0 143.43 168.60 44.51 o 8 0 0 2430.83 2286.85 84.23 o 9 0 0 13.26 24.37 21.95 o 10 0 0 418.61 421.04 39.66 o 11 0 0 350.17 406.85 42.34 o 1 1 0 2057.61 1840.43 34.78 o 2 1 0 2471.48 2230.23 49.12 o 3 1 0 200.00 234.17 23.01 o 4 1 0 683.19 617.61 21.60 o 5 1 0 3.59 4.88 11.97 o 6 1 0 632.15 610.22 25.01 o 7 1 0 34.39 51.71 14.65 o 8 1 0 84.18 85.21 17.28 o 9 1 0 23.83 35.00 16.60 o 10 1 0 26.21 17.07 16.92 o 11 1 0 53.64 47.84 21.10 o 0 2 0 113.53 107.33 14.84 o 1 2 0 217.61 205.01 9.95 o 2 2 0 145.67 152.41 8.62 o 3 2 0 327.97 350.48 16.18 o 4 2 0 211.53 216.95 13.33 o 5 2 0 6.05 -7.07 10.72 o 6 2 0 56.22 51.11 13.57 o 7 2 0 269.78 314.03 25.14 o 8 2 0 179.68 214.25 24.99 o 9 2 0 109.57 120.19 19.44 o 10 2 0 6.53 0.68 17.34 o 11 2 0 8.78 3.46 18.57 o 1 3 0 2573.67 2553.82 51.00 o 2 3 0 426.01 461.64 16.39 o 3 3 0 930.65 881.11 21.47 o 4 3 0 491.08 485.17 18.41 o 5 3 0 238.04 257.14 15.80 o 6 3 0 76.78 79.05 15.81 o 7 3 0 292.77 317.06 22.84 o 8 3 0 202.72 172.87 20.69 o 9 3 0 22.14 26.15 19.82 o 10 3 0 4.70 0.23 19.72 o 11 3 0 30.32 20.78 19.47 o 0 4 0 5718.80 5300.58 279.69 o 1 4 0 2309.60 2188.70 53.62 o 2 4 0 2627.87 2671.40 55.21 o 3 4 0 1216.41 1114.38 27.67 o 4 4 0 83.11 99.71 10.65 o 5 4 0 58.45 68.56 11.33 o 6 4 0 76.31 79.10 13.95 o 7 4 0 409.11 474.05 37.38 o 8 4 0 237.65 231.25 22.52 o 9 4 0 359.47 338.00 31.87 o 10 4 0 187.80 209.32 29.01 o 1 5 0 560.67 486.73 23.38 o 2 5 0 74.26 90.46 10.77 o 3 5 0 546.87 543.00 21.55 o 4 5 0 41.60 32.56 12.13 o 5 5 0 5.90 -2.71 11.73 o 6 5 0 60.56 58.57 14.41 o 7 5 0 166.80 174.61 18.01 o 8 5 0 14.16 40.81 18.66 o 9 5 0 40.75 52.40 20.72 o 0 6 0 143.60 144.81 45.07 o 1 6 0 96.41 76.86 22.70 o 2 6 0 335.60 318.71 26.87 o 3 6 0 250.11 272.84 21.76 o 4 6 0 72.93 89.84 17.07 o 5 6 0 4.35 26.40 15.61 o 6 6 0 74.18 84.40 18.42 o 7 6 0 92.58 108.21 19.33 o 8 6 0 139.91 135.66 28.05 o 1 7 0 159.31 134.09 25.00 o 2 7 0 442.26 445.59 33.65 o 3 7 0 40.40 35.21 20.41 o 4 7 0 39.28 45.38 17.22 o 5 7 0 189.25 170.14 22.40 o 6 7 0 59.03 66.54 20.19 o 7 7 0 39.33 23.83 26.21 o 0 8 0 223.63 260.35 35.44 o 1 8 0 48.55 28.80 17.44 o 2 8 0 55.31 74.59 19.16 o 3 8 0 17.51 -6.25 17.34 o 4 8 0 0.33 -0.91 17.47 o 5 8 0 54.75 71.87 20.66 o -11 0 1 198.80 241.42 36.03 o -10 0 1 163.73 225.96 32.17 o -9 0 1 9.94 41.60 22.92 o -8 0 1 1494.82 1470.64 62.45 o -7 0 1 14.72 17.43 19.19 o -6 0 1 54.13 35.10 17.56 o -5 0 1 54.07 53.38 15.95 o -4 0 1 149.77 166.53 26.50 o -3 0 1 7.65 13.47 11.96 o -2 0 1 20.49 25.12 15.60 o -1 0 1 8.40 4.11 8.80 o 1 0 1 0.47 -4.55 4.80 o 2 0 1 19.52 24.64 10.16 o 3 0 1 54.05 50.56 13.31 o 4 0 1 2.26 5.50 12.43 o 5 0 1 452.79 463.62 28.90 o 6 0 1 88.62 80.23 18.78 o 7 0 1 721.05 721.14 40.68 o 8 0 1 7.39 -5.54 20.65 o 9 0 1 335.77 274.40 32.79 o 10 0 1 18.43 2.41 46.05 o 11 0 1 215.64 196.77 33.65 o -11 1 1 63.61 22.28 18.99 o -10 1 1 21.35 29.90 17.53 o -9 1 1 412.14 436.23 27.19 o -8 1 1 22.10 8.77 15.38 o -7 1 1 70.16 54.95 14.87 o -6 1 1 332.98 364.27 20.39 o -5 1 1 11.25 -3.75 12.08 o -4 1 1 538.39 473.88 19.21 o -3 1 1 407.79 402.62 16.81 o -2 1 1 1694.62 1614.96 32.78 o -1 1 1 25464.03 23301.37 460.92 o 0 1 1 9108.51 8169.99 221.53 o 1 1 1 136.61 167.40 6.33 o 2 1 1 235.62 290.50 11.27 o 3 1 1 101.80 84.32 10.23 o 4 1 1 27.38 35.25 9.90 o 5 1 1 471.30 456.01 21.03 o 6 1 1 254.65 279.14 18.28 o 7 1 1 675.61 598.52 26.88 o 8 1 1 604.29 632.11 29.91 o 9 1 1 346.69 417.07 26.67 o 10 1 1 51.79 36.19 17.62 o 11 1 1 11.93 32.33 19.19 o -11 2 1 23.95 -5.24 18.18 o -10 2 1 8.83 -9.56 16.67 o -9 2 1 402.23 424.91 35.70 o -8 2 1 636.00 598.65 29.18 o -7 2 1 875.31 910.63 48.88 o -6 2 1 125.47 106.60 14.98 o -5 2 1 73.23 83.06 12.47 o -4 2 1 1727.65 1569.90 35.04 o -3 2 1 3304.29 3115.06 67.97 o -2 2 1 369.45 353.38 12.41 o -1 2 1 912.97 913.94 19.19 o 0 2 1 1105.83 1049.03 27.49 o 1 2 1 3058.86 2869.89 49.63 o 2 2 1 2674.31 2500.71 44.70 o 3 2 1 8.36 5.96 6.15 o 4 2 1 519.89 529.03 19.20 o 5 2 1 392.24 442.17 20.92 o 6 2 1 15.10 -1.77 12.55 o 7 2 1 363.96 376.25 23.25 o 8 2 1 544.42 611.09 29.80 o 9 2 1 67.15 27.72 17.04 o 10 2 1 20.39 15.77 17.55 o 11 2 1 41.65 29.04 19.34 o -11 3 1 28.03 37.53 19.90 o -10 3 1 257.61 290.07 26.20 o -9 3 1 176.71 191.97 24.69 o -8 3 1 61.86 67.33 18.05 o -7 3 1 8.17 -4.20 14.85 o -6 3 1 78.96 81.43 15.89 o -5 3 1 46.91 44.96 11.12 o -4 3 1 788.94 713.20 21.80 o -3 3 1 404.27 378.33 14.06 o -2 3 1 401.25 437.40 13.87 o -1 3 1 788.18 819.52 21.16 o 0 3 1 1374.21 1234.25 32.85 o 1 3 1 2695.22 2515.02 50.41 o 2 3 1 683.51 702.24 17.64 o 3 3 1 533.59 536.19 16.63 o 4 3 1 89.94 109.35 10.08 o 5 3 1 128.36 151.29 13.38 o 6 3 1 32.13 41.17 14.87 o 7 3 1 41.93 63.22 17.00 o 8 3 1 34.00 27.21 16.93 o 9 3 1 8.48 -19.37 18.17 o 10 3 1 123.00 158.42 23.91 o 11 3 1 18.89 49.78 19.69 o -10 4 1 55.63 121.27 21.04 o -9 4 1 46.85 42.32 25.22 o -8 4 1 257.76 298.46 24.27 o -7 4 1 101.62 127.39 20.73 o -6 4 1 12.17 14.06 8.87 o -5 4 1 7.43 13.43 9.87 o -4 4 1 61.12 67.05 11.44 o -3 4 1 109.18 113.90 9.85 o -2 4 1 195.14 226.97 10.57 o -1 4 1 38.50 31.87 11.23 o 0 4 1 125.12 137.24 13.91 o 1 4 1 7.79 15.33 7.10 o 2 4 1 59.11 51.65 9.25 o 3 4 1 51.40 65.98 10.42 o 4 4 1 7.67 18.83 8.88 o 5 4 1 81.86 94.54 12.04 o 6 4 1 10.96 -10.70 9.79 o 7 4 1 61.69 82.73 19.23 o 8 4 1 93.49 78.91 28.41 o 9 4 1 97.39 127.94 21.81 o 10 4 1 34.40 68.23 34.54 o -9 5 1 11.12 11.46 19.36 o -8 5 1 143.39 154.74 21.96 o -7 5 1 115.52 142.12 16.98 o -6 5 1 111.52 125.56 16.13 o -5 5 1 176.06 175.38 16.77 o -4 5 1 198.08 247.15 17.13 o -3 5 1 2.73 -1.89 9.44 o -2 5 1 461.01 447.18 31.98 o -1 5 1 75.84 79.13 14.11 o 0 5 1 317.30 338.66 24.44 o 1 5 1 947.05 862.95 44.40 o 2 5 1 604.20 603.68 21.40 o 3 5 1 431.55 476.25 20.90 o 4 5 1 38.90 33.11 11.94 o 5 5 1 127.89 142.24 16.26 o 6 5 1 530.77 535.36 41.29 o 7 5 1 116.84 143.22 17.15 o 8 5 1 493.99 488.91 48.21 o 9 5 1 162.00 161.57 57.93 o -8 6 1 16.74 19.37 22.96 o -7 6 1 338.58 320.80 32.79 o -6 6 1 282.73 285.68 31.60 o -5 6 1 182.73 206.79 21.64 o -4 6 1 695.60 646.07 30.51 o -3 6 1 1223.29 1178.21 71.87 o -2 6 1 896.22 803.72 50.06 o -1 6 1 1165.37 1006.71 91.63 o 0 6 1 402.01 344.85 23.23 o 1 6 1 1026.37 938.84 93.96 o 2 6 1 31.50 21.08 15.10 o 3 6 1 430.18 378.36 28.42 o 4 6 1 330.96 304.98 23.46 o 5 6 1 783.06 735.50 62.69 o 6 6 1 209.75 229.69 22.77 o 7 6 1 93.31 102.72 20.88 o 8 6 1 3.97 57.83 23.57 o -7 7 1 1.36 -1.78 18.37 o -6 7 1 56.01 71.49 19.34 o -5 7 1 86.18 72.92 18.76 o -4 7 1 1.52 -0.89 15.42 o -3 7 1 18.53 -1.92 15.51 o -2 7 1 11.16 -8.77 13.96 o -1 7 1 59.26 58.15 17.16 o 0 7 1 108.46 119.36 18.38 o 1 7 1 4.99 -0.70 21.51 o 2 7 1 97.21 143.18 28.96 o 3 7 1 29.05 47.65 17.32 o 4 7 1 44.20 65.50 17.57 o 5 7 1 21.63 11.89 17.60 o 6 7 1 1.18 26.36 18.35 o 7 7 1 4.22 25.47 18.88 o -5 8 1 0.84 29.24 19.12 o -4 8 1 10.74 1.78 17.94 o -3 8 1 20.32 36.49 17.87 o -2 8 1 62.89 37.36 17.38 o -1 8 1 13.01 23.59 19.99 o 0 8 1 3.55 15.98 16.30 o 1 8 1 61.03 55.99 18.10 o 2 8 1 22.32 32.73 17.54 o 3 8 1 32.39 48.17 19.10 o 4 8 1 12.03 -9.28 17.27 o 5 8 1 50.17 72.25 23.17 o -11 0 2 11.33 -14.97 34.68 o -10 0 2 356.19 352.56 37.31 o -9 0 2 20.35 28.31 22.94 o -8 0 2 882.13 841.63 57.85 o -7 0 2 1.14 6.30 18.70 o -6 0 2 200.11 222.73 33.76 o -5 0 2 277.50 320.23 24.87 o -4 0 2 2864.70 2628.74 82.72 o -3 0 2 702.93 691.68 30.12 o -2 0 2 7563.27 7013.23 197.57 o -1 0 2 16.65 -16.34 10.90 o 1 0 2 585.20 572.31 19.64 o 2 0 2 6079.16 5509.29 220.08 o 3 0 2 2543.62 2336.16 73.15 o 4 0 2 323.34 367.42 24.84 o 5 0 2 741.22 588.73 46.44 o 6 0 2 485.99 510.67 32.44 o 7 0 2 788.47 771.16 41.87 o 8 0 2 2094.70 1782.25 70.71 o 9 0 2 0.81 7.55 22.08 o 10 0 2 673.16 707.01 49.74 o 11 0 2 218.35 233.24 35.11 o -11 1 2 32.53 6.42 29.36 o -10 1 2 238.54 238.50 23.53 o -9 1 2 119.40 151.97 19.98 o -8 1 2 226.83 235.76 21.18 o -7 1 2 815.04 782.54 29.89 o -6 1 2 294.16 323.42 19.57 o -5 1 2 103.67 95.05 13.81 o -4 1 2 48.52 47.02 10.30 o -3 1 2 3801.88 3391.39 71.64 o -2 1 2 8113.36 6788.97 262.80 o -1 1 2 39050.52 36012.34 707.58 o 0 1 2 3652.07 3132.54 76.82 o 1 1 2 45.98 49.27 5.90 o 2 1 2 269.02 284.48 11.01 o 3 1 2 228.88 281.78 12.19 o 4 1 2 475.58 461.78 30.84 o 5 1 2 1450.10 1361.21 49.24 o 6 1 2 300.68 346.35 19.90 o 7 1 2 1739.25 1640.81 45.69 o 8 1 2 284.50 287.12 22.43 o 9 1 2 612.86 570.17 33.42 o 10 1 2 33.07 75.26 19.44 o 11 1 2 170.97 175.08 23.64 o -11 2 2 76.39 27.14 18.90 o -10 2 2 5.40 16.43 25.79 o -9 2 2 65.42 70.78 17.91 o -8 2 2 290.19 265.83 22.86 o -7 2 2 74.30 80.10 20.55 o -6 2 2 64.59 48.52 13.47 o -5 2 2 27.73 8.25 11.14 o -4 2 2 30.52 19.88 10.12 o -3 2 2 117.95 140.29 9.95 o -2 2 2 371.49 350.27 14.87 o -1 2 2 20.65 26.64 5.75 o 0 2 2 26.69 21.60 6.24 o 1 2 2 63.79 67.45 6.10 o 2 2 2 89.19 104.16 7.79 o 3 2 2 76.27 69.62 10.15 o 4 2 2 95.28 92.39 10.47 o 5 2 2 36.92 37.76 12.00 o 6 2 2 26.33 30.01 13.45 o 7 2 2 64.23 66.07 16.19 o 8 2 2 82.22 117.58 20.38 o 9 2 2 52.44 39.40 17.07 o 10 2 2 13.13 2.83 17.40 o 11 2 2 19.91 20.00 18.78 o -11 3 2 32.68 26.41 23.87 o -10 3 2 98.51 88.20 20.39 o -9 3 2 105.02 94.63 19.02 o -8 3 2 128.88 147.88 23.18 o -7 3 2 28.70 51.61 16.38 o -6 3 2 402.39 431.19 23.42 o -5 3 2 160.25 183.39 13.97 o -4 3 2 170.37 171.38 15.06 o -3 3 2 493.96 467.01 17.60 o -2 3 2 497.16 566.40 15.88 o -1 3 2 373.31 413.69 15.70 o 0 3 2 136.03 134.86 12.12 o 1 3 2 1834.52 1773.62 37.59 o 2 3 2 1372.21 1463.93 29.25 o 3 3 2 211.81 313.08 17.49 o 4 3 2 743.19 766.09 20.94 o 5 3 2 465.91 471.89 19.77 o 6 3 2 338.21 368.46 19.57 o 7 3 2 268.64 284.99 22.18 o 8 3 2 104.39 129.27 19.79 o 9 3 2 45.47 44.31 21.37 o 10 3 2 179.60 182.51 23.36 o 11 3 2 45.28 38.58 19.62 o -10 4 2 79.64 81.37 20.24 o -9 4 2 199.45 235.66 26.96 o -8 4 2 461.51 444.58 27.61 o -7 4 2 382.36 382.40 24.52 o -6 4 2 226.20 210.55 17.32 o -5 4 2 178.29 193.08 15.80 o -4 4 2 458.52 432.91 18.98 o -3 4 2 30.81 22.24 8.05 o -2 4 2 2822.30 2893.82 52.80 o -1 4 2 22.61 24.47 11.12 o 0 4 2 1757.72 1725.65 50.38 o 1 4 2 225.10 257.47 13.60 o 2 4 2 238.53 308.69 15.07 o 3 4 2 304.60 306.62 13.78 o 4 4 2 108.65 127.59 11.37 o 5 4 2 840.76 752.48 22.84 o 6 4 2 25.59 29.17 10.79 o 7 4 2 51.91 39.10 14.19 o 8 4 2 364.48 353.43 26.44 o 9 4 2 172.20 201.93 34.00 o 10 4 2 79.91 67.01 23.29 o -9 5 2 2.90 -5.06 18.80 o -8 5 2 60.17 48.30 19.45 o -7 5 2 410.02 416.07 39.13 o -6 5 2 23.23 29.38 13.05 o -5 5 2 141.43 149.74 15.99 o -4 5 2 542.02 543.22 31.51 o -3 5 2 631.15 600.87 24.53 o -2 5 2 377.27 337.14 21.40 o -1 5 2 106.82 97.48 14.82 o 0 5 2 73.64 60.62 13.68 o 1 5 2 621.92 630.97 26.06 o 2 5 2 191.15 191.96 13.81 o 3 5 2 1.60 -10.21 9.94 o 4 5 2 109.37 133.70 14.64 o 5 5 2 272.37 290.32 20.46 o 6 5 2 43.64 36.07 14.33 o 7 5 2 78.90 93.12 16.59 o 8 5 2 37.28 31.42 18.19 o 9 5 2 75.80 49.12 25.08 o -8 6 2 12.07 18.99 23.63 o -7 6 2 83.88 75.67 19.88 o -6 6 2 111.03 104.52 18.81 o -5 6 2 11.74 28.56 16.35 o -4 6 2 13.05 39.69 17.18 o -3 6 2 182.65 226.36 24.28 o -2 6 2 304.29 274.13 22.07 o -1 6 2 139.27 135.12 17.78 o 0 6 2 373.12 380.17 24.10 o 1 6 2 174.29 196.33 26.57 o 2 6 2 185.95 166.97 18.97 o 3 6 2 28.91 30.04 14.86 o 4 6 2 0.55 7.87 14.92 o 5 6 2 86.86 110.21 18.53 o 6 6 2 25.71 59.05 17.59 o 7 6 2 39.96 55.63 18.50 o 8 6 2 84.35 124.73 29.50 o -7 7 2 13.45 39.55 19.61 o -6 7 2 28.19 55.75 19.62 o -5 7 2 201.30 190.36 22.52 o -4 7 2 49.49 40.03 19.13 o -3 7 2 184.07 159.55 20.01 o -2 7 2 106.45 80.76 21.86 o -1 7 2 7.57 42.22 16.27 o 0 7 2 143.05 110.44 18.24 o 1 7 2 224.46 246.48 27.45 o 2 7 2 564.32 468.20 35.70 o 3 7 2 29.03 45.65 16.57 o 4 7 2 205.97 188.15 30.07 o 5 7 2 76.72 54.95 18.37 o 6 7 2 101.83 100.95 20.64 o 7 7 2 7.12 -1.21 18.25 o -5 8 2 54.18 39.56 19.96 o -4 8 2 38.93 65.72 19.53 o -3 8 2 127.95 140.90 21.32 o -2 8 2 175.72 187.83 22.82 o -1 8 2 76.60 61.54 20.89 o 0 8 2 279.80 292.67 25.46 o 1 8 2 94.26 62.93 20.81 o 2 8 2 5.69 26.00 17.51 o 3 8 2 21.36 2.14 16.96 o 4 8 2 1.10 20.49 18.80 o 5 8 2 176.29 169.64 23.67 o -11 0 3 55.82 26.44 34.59 o -10 0 3 41.06 8.68 33.71 o -9 0 3 88.26 100.33 25.34 o -8 0 3 748.97 657.69 40.66 o -7 0 3 326.75 312.63 29.80 o -6 0 3 14.91 10.52 16.06 o -5 0 3 199.45 194.99 20.76 o -4 0 3 95.02 74.93 18.17 o -3 0 3 3.38 4.06 12.92 o -2 0 3 1966.68 1653.72 76.81 o -1 0 3 595.63 524.58 21.50 o 0 0 3 0.02 -4.95 3.30 o 1 0 3 89.22 70.96 8.79 o 2 0 3 104.06 127.56 17.76 o 3 0 3 510.15 420.97 24.42 o 4 0 3 10.00 22.07 13.51 o 5 0 3 141.74 127.86 18.34 o 6 0 3 410.57 449.60 46.25 o 7 0 3 589.02 571.68 37.10 o 8 0 3 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