#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/07/2200749.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_2200749_Fobs loop_ _publ_author_name 'Song, Qi' 'Fronczek, Frank R.' 'Fischer, Nikolaus H.' _publ_section_title ; Denudatin A, a neolignan from Magnolia soulangiana ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1105 _journal_page_last o1106 _journal_volume 57 _journal_year 2001 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 120.114 _cell_angle_gamma 90.000 _cell_length_a 17.8678 _cell_length_b 6.7905 _cell_length_c 16.3820 _exptl_crystal_F_000 720.00 _reflns_d_resolution_high 0.7116 _[local]_cod_data_source_file om6065Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' DenudatinA' _shelx_refln_list_code 4 _shelx_f_calc_maximum 183.83 _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' 'x+1/2, y+1/2, z' '-x+1/2, 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 2 0 0 2325.57 2540.45 19.44 o 4 0 0 7014.83 7272.81 45.71 o 6 0 0 1763.05 1837.60 29.77 o 8 0 0 1365.13 1421.33 31.59 o 10 0 0 84.19 63.78 12.45 o 12 0 0 38.85 22.02 15.64 o 14 0 0 40.61 9.87 16.55 o 16 0 0 1.68 -15.64 15.64 o 18 0 0 37.60 41.46 19.14 o 20 0 0 1.90 -22.02 22.02 o 1 1 0 7486.66 8835.53 39.94 o 3 1 0 13191.57 15474.90 65.30 o 5 1 0 4836.11 5572.95 48.75 o 7 1 0 593.52 743.24 22.48 o 9 1 0 1005.03 1115.32 30.98 o 11 1 0 488.42 457.73 24.75 o 13 1 0 89.38 65.76 18.38 o 15 1 0 161.28 138.50 20.20 o 17 1 0 117.91 148.98 19.44 o 19 1 0 12.90 33.11 19.89 o 21 1 0 158.67 141.24 31.89 o 0 2 0 6694.93 7290.42 49.81 o 2 2 0 5390.80 6211.56 48.29 o 4 2 0 313.10 378.46 15.95 o 6 2 0 999.52 1114.10 27.49 o 8 2 0 75.78 78.67 11.85 o 10 2 0 42.69 73.81 12.30 o 12 2 0 246.53 261.97 22.02 o 14 2 0 534.54 537.16 30.83 o 16 2 0 257.30 287.33 23.54 o 18 2 0 135.15 127.57 26.27 o 20 2 0 25.58 11.39 25.21 o 1 3 0 948.08 1203.55 27.79 o 3 3 0 959.88 1058.37 27.34 o 5 3 0 1545.09 1767.90 36.14 o 7 3 0 35.02 30.53 12.15 o 9 3 0 116.60 97.04 13.82 o 11 3 0 61.57 49.05 17.31 o 13 3 0 771.35 727.14 39.33 o 15 3 0 75.03 84.29 18.98 o 17 3 0 154.84 140.63 24.75 o 19 3 0 49.14 65.76 23.84 o 0 4 0 641.90 895.41 29.01 o 2 4 0 1801.27 2177.18 42.67 o 4 4 0 776.30 819.48 30.22 o 6 4 0 384.78 331.68 19.14 o 8 4 0 404.99 397.74 24.45 o 10 4 0 721.60 661.99 34.02 o 12 4 0 77.65 66.37 19.29 o 14 4 0 34.52 37.06 18.07 o 16 4 0 97.40 105.24 23.08 o 18 4 0 239.62 301.31 32.04 o 1 5 0 29.39 23.39 16.10 o 3 5 0 168.48 172.37 19.74 o 5 5 0 23.06 -24.45 27.18 o 7 5 0 1024.15 909.99 46.93 o 9 5 0 25.56 -21.41 21.41 o 11 5 0 242.32 275.03 22.63 o 13 5 0 202.49 251.49 24.91 o 15 5 0 14.00 2.73 21.11 o 17 5 0 49.11 3.19 27.34 o 0 6 0 308.75 284.45 26.27 o 2 6 0 513.78 452.41 31.44 o 4 6 0 399.75 432.06 31.44 o 6 6 0 396.18 441.33 31.59 o 8 6 0 467.95 468.36 29.77 o 10 6 0 16.49 -6.83 29.92 o 12 6 0 168.77 169.64 27.49 o 14 6 0 175.40 197.43 28.25 o 16 6 0 19.13 10.18 24.15 o 1 7 0 21.83 12.61 32.20 o 3 7 0 148.34 116.48 27.49 o 5 7 0 259.98 267.90 28.40 o 7 7 0 187.20 169.03 27.79 o 9 7 0 478.48 392.88 36.30 o 11 7 0 282.41 326.36 32.80 o 13 7 0 7.19 15.19 33.87 o 0 8 0 953.35 831.02 44.80 o 2 8 0 14.86 10.33 38.27 o 4 8 0 88.35 85.96 29.31 o 6 8 0 185.26 212.62 31.28 o 8 8 0 105.04 73.81 31.89 o 10 8 0 62.76 100.08 30.07 o 1 9 0 75.41 55.58 33.87 o 3 9 0 104.00 96.13 33.71 o 5 9 0 33.70 32.35 34.02 o 7 9 0 497.35 540.65 47.53 o -22 0 1 11.89 -34.93 34.93 o -20 0 1 2.23 -17.01 28.55 o -18 0 1 0.12 0.00 25.06 o -16 0 1 307.08 283.39 22.63 o -14 0 1 325.00 277.01 23.08 o -12 0 1 477.94 455.91 24.30 o -10 0 1 9.62 7.14 10.63 o -8 0 1 9893.85 10207.51 77.76 o -6 0 1 374.88 422.65 15.79 o -4 0 1 690.65 655.46 15.19 o -2 0 1 2481.18 2813.20 18.98 o 0 0 1 1643.52 1816.65 15.64 o 2 0 1 379.65 394.56 11.01 o 4 0 1 0.13 -1.09 7.22 o 6 0 1 745.39 764.83 16.81 o 8 0 1 883.74 828.56 29.77 o 10 0 1 67.87 53.15 19.36 o 12 0 1 13.09 17.60 10.96 o 14 0 1 18.43 20.61 11.09 o 16 0 1 91.92 113.37 23.84 o 18 0 1 11.03 5.71 26.43 o 20 0 1 89.21 126.56 31.13 o -21 1 1 121.36 183.61 27.94 o -19 1 1 89.69 110.86 20.65 o -17 1 1 208.93 190.29 22.02 o -15 1 1 241.78 235.70 22.17 o -13 1 1 123.24 148.07 18.07 o -11 1 1 235.71 227.95 15.19 o -9 1 1 4038.33 4454.29 58.01 o -7 1 1 361.78 425.38 18.07 o -5 1 1 1242.18 1394.15 24.75 o -3 1 1 6510.45 7948.17 45.26 o -1 1 1 4980.07 6318.47 34.17 o 1 1 1 5213.47 5910.77 329.33 o 3 1 1 6394.76 7012.49 327.66 o 5 1 1 223.66 268.51 10.61 o 7 1 1 1258.45 1295.09 23.81 o 9 1 1 63.90 65.42 20.27 o 11 1 1 628.68 626.86 24.45 o 13 1 1 888.11 800.44 30.05 o 15 1 1 79.42 62.32 12.89 o 17 1 1 100.06 141.88 22.70 o 19 1 1 25.33 26.89 19.24 o 21 1 1 51.79 66.97 18.78 o -20 2 1 10.28 0.00 31.44 o -18 2 1 12.58 -17.77 30.22 o -16 2 1 476.23 487.95 27.79 o -14 2 1 272.81 287.03 25.21 o -12 2 1 362.85 327.73 22.17 o -10 2 1 573.25 669.28 26.88 o -8 2 1 17.18 -2.58 11.39 o -6 2 1 2315.01 2508.25 38.42 o -4 2 1 1682.35 1931.91 30.68 o -2 2 1 735.24 910.75 20.96 o 0 2 1 4054.00 4731.91 37.48 o 2 2 1 4702.08 5011.79 140.86 o 4 2 1 276.22 266.59 16.33 o 6 2 1 476.09 480.83 37.59 o 8 2 1 630.56 624.78 20.47 o 10 2 1 556.39 558.46 21.12 o 12 2 1 467.66 463.21 21.33 o 14 2 1 428.98 403.64 20.05 o 16 2 1 223.21 249.89 17.62 o 18 2 1 104.54 109.76 16.70 o 20 2 1 88.32 135.73 19.60 o -21 3 1 65.02 107.22 25.51 o -19 3 1 14.55 -17.31 31.44 o -17 3 1 182.21 132.88 24.45 o -15 3 1 7.13 13.82 16.71 o -13 3 1 1276.01 1161.03 55.13 o -11 3 1 805.67 794.27 37.06 o -9 3 1 1824.18 1882.40 43.43 o -7 3 1 98.14 110.71 13.67 o -5 3 1 16.36 41.92 10.33 o -3 3 1 1799.88 2111.57 35.84 o -1 3 1 260.06 375.42 16.71 o 1 3 1 98.62 115.52 7.71 o 3 3 1 691.41 772.43 19.89 o 5 3 1 764.88 887.74 43.89 o 7 3 1 659.87 668.03 40.62 o 9 3 1 2188.71 2110.84 38.28 o 11 3 1 186.94 163.25 13.23 o 13 3 1 880.86 780.59 59.76 o 15 3 1 110.61 92.45 33.11 o 17 3 1 15.82 7.73 14.20 o 19 3 1 56.96 80.45 25.51 o -20 4 1 4.32 -30.83 30.83 o -18 4 1 54.70 37.21 25.97 o -16 4 1 140.31 160.52 25.21 o -14 4 1 147.90 148.38 21.72 o -12 4 1 62.20 82.62 20.50 o -10 4 1 508.95 464.56 28.25 o -8 4 1 201.65 181.63 17.16 o -6 4 1 715.92 764.81 30.07 o -4 4 1 227.44 216.26 17.01 o -2 4 1 959.09 1049.86 31.44 o 0 4 1 3188.06 3476.50 32.13 o 2 4 1 292.79 354.54 15.22 o 4 4 1 2241.96 2414.91 36.78 o 6 4 1 76.87 60.88 11.09 o 8 4 1 182.17 161.99 19.29 o 10 4 1 513.76 535.31 21.88 o 12 4 1 49.03 45.82 21.11 o 14 4 1 26.67 43.64 13.32 o 16 4 1 46.68 54.05 15.30 o 18 4 1 211.64 241.56 21.99 o -19 5 1 43.28 85.05 24.60 o -17 5 1 56.46 55.43 26.58 o -15 5 1 15.70 36.45 20.35 o -13 5 1 0.31 -4.56 24.75 o -11 5 1 250.62 277.31 22.93 o -9 5 1 637.05 552.04 30.07 o -7 5 1 1264.56 1141.74 52.70 o -5 5 1 449.89 434.95 25.97 o -3 5 1 1127.72 1216.92 39.64 o -1 5 1 1227.02 1228.16 38.57 o 1 5 1 606.00 571.82 23.38 o 3 5 1 95.91 126.49 13.53 o 5 5 1 1118.50 1129.82 35.01 o 7 5 1 96.07 91.71 12.63 o 9 5 1 1080.38 955.31 34.79 o 11 5 1 176.01 170.43 20.05 o 13 5 1 134.70 153.28 16.60 o 15 5 1 82.39 91.80 16.67 o 17 5 1 3.77 14.15 22.60 o -16 6 1 11.15 -6.07 35.54 o -14 6 1 13.97 0.00 32.50 o -12 6 1 327.40 308.14 30.37 o -10 6 1 177.83 202.90 23.39 o -8 6 1 29.24 33.26 21.26 o -6 6 1 382.80 380.43 29.61 o -4 6 1 592.62 584.69 33.56 o -2 6 1 867.19 897.54 45.10 o 0 6 1 88.01 102.82 14.36 o 2 6 1 1138.02 1131.64 37.63 o 4 6 1 28.73 22.34 15.22 o 6 6 1 125.38 119.07 15.02 o 8 6 1 1274.64 1261.95 71.45 o 10 6 1 102.98 76.73 15.44 o 12 6 1 191.00 220.16 19.33 o 14 6 1 112.07 114.92 19.33 o 16 6 1 52.79 72.69 19.15 o -15 7 1 44.01 -13.06 38.42 o -13 7 1 57.77 40.25 29.31 o -11 7 1 301.53 394.25 32.65 o -9 7 1 227.92 261.67 29.16 o -7 7 1 97.09 65.46 26.43 o -5 7 1 27.54 -24.45 33.56 o -3 7 1 197.27 190.75 25.82 o -1 7 1 64.18 70.77 22.78 o 1 7 1 44.54 67.45 43.36 o 3 7 1 132.82 138.85 16.93 o 5 7 1 159.79 138.58 17.95 o 7 7 1 278.14 315.19 21.14 o 9 7 1 68.34 70.77 21.87 o 11 7 1 56.65 42.63 20.96 o 13 7 1 70.75 90.70 25.13 o -12 8 1 39.08 61.20 26.43 o -10 8 1 133.46 153.39 33.87 o -8 8 1 13.20 5.77 39.94 o -6 8 1 121.48 110.41 31.59 o -4 8 1 55.41 102.51 28.55 o -2 8 1 131.68 141.54 30.53 o 0 8 1 45.94 24.96 17.52 o 2 8 1 166.28 163.76 22.02 o 4 8 1 9.80 -21.07 36.75 o 6 8 1 117.97 118.31 19.64 o 8 8 1 72.38 82.58 20.89 o 10 8 1 25.48 10.60 51.71 o -7 9 1 69.46 88.99 34.63 o -5 9 1 35.77 75.78 32.80 o -3 9 1 71.19 41.16 34.63 o -1 9 1 75.64 83.07 30.98 o 1 9 1 260.83 258.29 26.88 o 3 9 1 59.42 56.01 26.65 o 5 9 1 10.22 6.10 21.34 o -22 0 2 13.99 3.19 32.65 o -20 0 2 21.49 -23.08 23.08 o -18 0 2 82.33 67.13 19.44 o -16 0 2 451.09 363.27 27.34 o -14 0 2 32.61 42.52 16.25 o -12 0 2 423.52 463.20 19.89 o -10 0 2 502.74 464.11 21.26 o -8 0 2 2226.47 2379.62 37.66 o -6 0 2 4552.16 4839.28 44.35 o -4 0 2 20595.88 22347.08 74.26 o -2 0 2 9768.79 11035.49 40.55 o 0 0 2 7282.76 7680.05 201.54 o 2 0 2 177.38 245.87 13.59 o 4 0 2 86.89 87.34 5.85 o 6 0 2 2180.81 2111.71 76.85 o 8 0 2 219.11 197.68 16.40 o 10 0 2 1393.30 1366.52 56.42 o 12 0 2 1158.69 1092.53 35.33 o 14 0 2 221.01 182.84 15.33 o 16 0 2 24.11 30.53 12.19 o 18 0 2 14.84 32.89 46.93 o 20 0 2 12.84 -1.73 24.62 o -21 1 2 27.85 14.43 24.00 o -19 1 2 57.37 39.49 19.44 o -17 1 2 80.69 63.33 18.53 o -15 1 2 79.64 41.92 19.89 o -13 1 2 496.10 434.34 24.00 o -11 1 2 296.87 280.04 16.71 o -9 1 2 2867.76 3068.34 46.62 o -7 1 2 1717.80 2056.90 33.71 o -5 1 2 249.13 266.07 13.06 o -3 1 2 8564.17 9972.87 51.03 o -1 1 2 11517.47 13575.03 54.07 o 1 1 2 29.77 30.32 8.50 o 3 1 2 4737.19 5051.27 34.74 o 5 1 2 3890.61 4352.29 38.13 o 7 1 2 2130.20 2298.90 49.21 o 9 1 2 198.19 217.90 10.68 o 11 1 2 68.13 60.22 25.13 o 13 1 2 848.23 818.25 47.61 o 15 1 2 57.21 37.17 13.10 o 17 1 2 1.20 0.12 14.44 o 19 1 2 129.58 179.46 23.62 o -22 2 2 4.95 -12.91 32.04 o -20 2 2 7.69 8.50 29.92 o -18 2 2 140.21 177.99 24.00 o -16 2 2 152.65 150.96 20.81 o -14 2 2 81.41 93.25 17.92 o -12 2 2 1.35 1.37 14.43 o -10 2 2 355.99 386.20 19.44 o -8 2 2 228.57 271.84 13.82 o -6 2 2 2223.40 2322.52 36.45 o -4 2 2 1307.92 1570.32 27.79 o -2 2 2 72.34 98.26 9.42 o 0 2 2 846.52 1018.17 14.33 o 2 2 2 372.66 455.35 15.11 o 4 2 2 1122.77 1282.01 32.50 o 6 2 2 451.66 473.47 26.20 o 8 2 2 1662.79 1715.60 34.47 o 10 2 2 392.99 363.73 16.09 o 12 2 2 125.87 130.21 12.44 o 14 2 2 141.43 140.28 14.07 o 16 2 2 16.77 6.18 15.37 o 18 2 2 260.53 329.84 26.27 o 20 2 2 78.64 107.28 18.52 o -21 3 2 38.05 17.01 24.60 o -19 3 2 117.84 101.30 24.60 o -17 3 2 496.73 520.60 32.96 o -15 3 2 64.49 66.82 18.68 o -13 3 2 1100.14 1083.43 49.96 o -11 3 2 1812.12 1865.55 57.10 o -9 3 2 172.73 166.90 15.19 o -7 3 2 1251.38 1398.10 34.02 o -5 3 2 3691.55 4213.27 52.70 o -3 3 2 2866.86 3340.34 44.80 o -1 3 2 1606.47 1820.59 33.26 o 1 3 2 2144.88 2622.46 31.24 o 3 3 2 244.74 282.07 12.15 o 5 3 2 661.21 748.14 21.38 o 7 3 2 69.80 89.06 9.36 o 9 3 2 511.08 484.21 25.67 o 11 3 2 82.04 81.45 11.34 o 13 3 2 167.87 139.80 14.77 o 15 3 2 11.75 5.95 15.32 o 17 3 2 86.28 73.58 16.97 o 19 3 2 31.63 51.29 28.32 o -20 4 2 97.34 137.29 26.73 o -18 4 2 25.38 29.16 22.17 o -16 4 2 13.31 15.64 19.74 o -14 4 2 141.75 126.66 20.05 o -12 4 2 25.16 -27.34 27.64 o -10 4 2 1384.50 1366.05 50.72 o -8 4 2 162.09 136.68 16.25 o -6 4 2 335.78 383.31 20.05 o -4 4 2 275.77 331.68 16.55 o -2 4 2 660.02 645.89 26.27 o 0 4 2 283.54 360.53 12.85 o 2 4 2 394.07 429.65 37.89 o 4 4 2 287.81 296.72 12.99 o 6 4 2 76.84 67.73 10.47 o 8 4 2 45.24 53.43 11.71 o 10 4 2 641.72 642.84 25.34 o 12 4 2 116.70 120.68 33.56 o 14 4 2 211.04 203.77 17.41 o 16 4 2 39.68 65.10 30.68 o 18 4 2 0.90 0.23 16.74 o -19 5 2 20.36 32.80 24.00 o -17 5 2 5.21 -18.53 23.24 o -15 5 2 14.46 2.43 29.46 o -13 5 2 24.31 -4.40 25.51 o -11 5 2 626.78 610.36 31.13 o -9 5 2 385.01 395.77 26.58 o -7 5 2 95.16 88.84 22.02 o -5 5 2 492.93 447.25 28.25 o -3 5 2 255.11 229.93 19.59 o -1 5 2 402.85 364.03 20.96 o 1 5 2 780.25 766.46 25.87 o 3 5 2 7.62 -2.45 16.78 o 5 5 2 220.20 209.67 15.61 o 7 5 2 157.24 187.73 14.77 o 9 5 2 57.24 67.58 13.30 o 11 5 2 19.64 -10.24 37.59 o 13 5 2 130.53 149.58 17.16 o 15 5 2 56.52 61.47 27.34 o 17 5 2 2.44 -8.95 22.25 o -16 6 2 139.44 164.78 28.85 o -14 6 2 6.50 8.05 28.70 o -12 6 2 29.57 9.57 29.16 o -10 6 2 81.89 60.60 20.96 o -8 6 2 46.92 70.47 20.20 o -6 6 2 49.60 60.60 24.15 o -4 6 2 1175.58 1152.53 53.91 o -2 6 2 77.07 68.64 23.08 o 0 6 2 1300.52 1246.64 49.06 o 2 6 2 225.59 216.76 16.75 o 4 6 2 490.36 505.43 24.78 o 6 6 2 512.54 514.00 46.78 o 8 6 2 217.58 193.56 16.74 o 10 6 2 47.87 32.42 33.41 o 12 6 2 34.23 40.92 15.72 o 14 6 2 19.06 9.54 21.41 o -15 7 2 5.86 6.83 25.36 o -13 7 2 338.81 386.50 34.32 o -11 7 2 146.59 124.68 27.34 o -9 7 2 10.46 -1.21 23.24 o -7 7 2 84.77 77.91 24.15 o -5 7 2 0.84 -21.87 31.28 o -3 7 2 242.98 237.98 26.73 o -1 7 2 93.72 54.82 23.24 o 1 7 2 334.72 339.73 19.84 o 3 7 2 353.58 359.74 21.21 o 5 7 2 391.82 379.98 45.64 o 7 7 2 125.11 138.16 18.26 o 9 7 2 101.71 115.44 19.03 o 11 7 2 13.79 -3.69 17.27 o 13 7 2 92.58 150.80 26.96 o -12 8 2 184.61 184.37 33.41 o -10 8 2 24.73 14.58 30.07 o -8 8 2 13.65 0.00 38.73 o -6 8 2 83.23 100.23 28.10 o -4 8 2 108.17 146.25 30.07 o -2 8 2 197.44 220.21 29.61 o 0 8 2 371.35 353.63 19.53 o 2 8 2 118.58 101.08 19.76 o 4 8 2 13.07 -21.88 21.88 o 6 8 2 21.57 24.58 23.62 o 8 8 2 98.60 90.82 21.08 o 10 8 2 101.52 143.29 21.80 o -7 9 2 66.83 107.52 34.63 o -5 9 2 63.73 9.42 49.21 o -3 9 2 43.32 27.94 30.68 o -1 9 2 339.63 341.70 39.79 o 1 9 2 24.66 21.28 22.36 o 3 9 2 117.75 151.68 23.29 o 5 9 2 194.43 188.38 25.31 o -22 0 3 143.19 137.14 31.74 o -20 0 3 83.12 64.85 20.65 o -18 0 3 14.35 35.84 15.64 o -16 0 3 1271.81 1228.76 53.91 o -14 0 3 111.12 108.28 17.92 o -12 0 3 1452.26 1281.31 37.36 o -10 0 3 1.28 -1.37 10.48 o -8 0 3 427.74 482.48 18.22 o -6 0 3 2760.68 2935.15 34.63 o -4 0 3 23758.57 25950.45 82.77 o -2 0 3 1770.23 1917.49 21.11 o 0 0 3 273.11 270.09 14.66 o 2 0 3 942.99 918.89 15.24 o 4 0 3 535.52 520.54 14.41 o 6 0 3 235.90 207.13 9.54 o 8 0 3 1145.34 1027.94 25.30 o 10 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