#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2205213.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_2205213_Fobs loop_ _publ_author_name 'Kouam, Simeon F.' 'Fl\"orke, Ulrich' 'Krohn, Karsten' 'Akhtar, M. Nadeem' 'Ngadjui, Bonaventure T.' 'Abegaz, Berhanu M.' _publ_section_title ; 3\b-Taraxerol from Bridelia micrantha ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o599 _journal_page_last o600 _journal_volume 61 _journal_year 2005 _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 94.810 _cell_angle_gamma 90.000 _cell_length_a 13.4048 _cell_length_b 6.1275 _cell_length_c 30.2392 _exptl_crystal_F_000 952.00 _reflns_d_resolution_high 0.7702 _[local]_cod_data_source_file bt6599Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C30 H50 O in C2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 237.53 _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 35433.03 38009.79 652.62 o 4 0 0 169.84 157.51 19.80 o 6 0 0 168.54 166.81 22.98 o 8 0 0 35.64 39.04 16.94 o 10 0 0 69.04 90.44 39.99 o 12 0 0 3959.05 3619.00 146.59 o 14 0 0 400.07 400.41 65.27 o 16 0 0 493.73 542.65 100.57 o 1 1 0 14824.70 15369.98 553.17 o 3 1 0 486.16 465.93 15.84 o 5 1 0 1375.37 1447.17 34.29 o 7 1 0 41.13 53.17 11.61 o 9 1 0 2026.63 2048.19 53.86 o 11 1 0 8176.79 7815.82 132.46 o 13 1 0 224.45 277.96 37.88 o 15 1 0 36.18 47.03 34.72 o 17 1 0 50.13 76.32 50.20 o 0 2 0 9007.97 9594.34 207.01 o 2 2 0 622.88 603.42 19.44 o 4 2 0 3561.68 3749.13 136.37 o 6 2 0 696.78 655.83 48.36 o 8 2 0 202.66 230.64 23.67 o 10 2 0 842.77 906.01 48.95 o 12 2 0 572.97 587.47 56.48 o 14 2 0 98.10 107.92 36.92 o 16 2 0 168.06 189.31 58.56 o 1 3 0 1770.84 1797.33 34.83 o 3 3 0 294.62 323.74 18.51 o 5 3 0 205.38 285.23 48.22 o 7 3 0 138.94 174.15 20.78 o 9 3 0 1004.04 1014.52 59.86 o 11 3 0 852.98 862.35 62.97 o 13 3 0 45.26 31.95 30.10 o 15 3 0 172.15 187.63 53.97 o 0 4 0 1378.35 1379.31 66.85 o 2 4 0 741.19 737.39 30.97 o 4 4 0 2139.96 2033.39 77.00 o 6 4 0 1204.07 1474.80 218.35 o 8 4 0 809.45 767.15 54.95 o 10 4 0 915.23 969.67 83.63 o 12 4 0 82.41 93.12 37.63 o 14 4 0 14.00 20.54 33.50 o 1 5 0 12.17 52.21 15.08 o 3 5 0 13.96 48.25 14.02 o 5 5 0 932.08 1012.30 137.47 o 7 5 0 454.85 394.82 45.86 o 9 5 0 7.02 30.22 27.17 o 11 5 0 8.00 16.59 30.80 o 13 5 0 68.75 91.74 40.37 o 0 6 0 384.53 439.19 28.34 o 2 6 0 144.36 127.36 24.88 o 4 6 0 59.45 87.20 25.74 o 6 6 0 34.43 66.74 32.84 o 8 6 0 120.90 100.07 35.08 o 10 6 0 9.26 1.55 30.85 o 1 7 0 4.10 40.02 24.69 o 3 7 0 93.64 94.80 29.90 o 5 7 0 35.71 81.86 35.76 o 7 7 0 47.33 83.67 40.39 o -16 0 1 566.86 527.29 102.21 o -14 0 1 436.23 437.70 67.47 o -12 0 1 3528.88 3502.04 155.33 o -10 0 1 4797.15 4546.92 156.53 o -8 0 1 424.36 403.32 39.29 o -6 0 1 190.24 215.79 25.81 o -4 0 1 27439.53 28924.59 196.96 o -2 0 1 14049.87 14796.69 154.28 o 2 0 1 14577.42 15422.98 256.91 o 4 0 1 5308.16 5238.00 129.27 o 6 0 1 194.77 200.72 25.49 o 8 0 1 1665.51 1745.11 66.48 o 10 0 1 9916.98 9750.08 351.48 o 12 0 1 2742.64 2697.71 119.48 o 14 0 1 0.42 6.64 31.59 o 16 0 1 4.66 29.79 53.80 o -17 1 1 103.69 85.58 64.39 o -15 1 1 552.14 636.66 65.50 o -13 1 1 843.51 794.21 57.53 o -11 1 1 1718.04 1904.09 108.66 o -9 1 1 2590.78 2694.79 92.88 o -7 1 1 651.87 643.66 29.96 o -5 1 1 2143.64 2273.78 58.52 o -3 1 1 2326.38 2251.15 49.08 o -1 1 1 56420.04 57115.32 790.56 o 1 1 1 37554.22 37796.37 642.47 o 3 1 1 1242.88 1136.51 23.94 o 5 1 1 1040.07 994.72 28.26 o 7 1 1 737.37 705.00 28.98 o 9 1 1 159.47 191.80 22.04 o 11 1 1 1051.47 1067.58 50.49 o 13 1 1 372.94 343.00 41.35 o 15 1 1 230.36 271.85 51.25 o 17 1 1 28.04 69.81 46.02 o -16 2 1 45.65 59.61 45.59 o -14 2 1 167.45 200.60 51.30 o -12 2 1 498.92 459.74 45.04 o -10 2 1 1800.19 1795.24 69.38 o -8 2 1 602.49 645.85 35.65 o -6 2 1 422.76 481.21 70.28 o -4 2 1 618.38 733.40 22.97 o -2 2 1 5432.18 5917.21 100.38 o 0 2 1 5821.60 5932.70 79.02 o 2 2 1 8506.45 9133.75 240.32 o 4 2 1 172.48 179.97 14.69 o 6 2 1 235.69 277.91 25.29 o 8 2 1 115.74 143.46 19.64 o 10 2 1 3584.12 3287.57 78.18 o 12 2 1 1166.30 1075.24 73.47 o 14 2 1 206.42 194.89 43.80 o 16 2 1 121.90 152.52 56.64 o -15 3 1 64.56 148.74 51.86 o -13 3 1 45.31 55.96 31.77 o -11 3 1 521.27 527.50 53.16 o -9 3 1 662.41 658.73 42.73 o -7 3 1 1085.44 983.91 45.86 o -5 3 1 541.41 565.88 25.41 o -3 3 1 1820.71 1744.01 36.21 o -1 3 1 10049.91 9922.44 139.09 o 1 3 1 2502.54 2730.84 40.27 o 3 3 1 344.75 357.81 18.99 o 5 3 1 947.71 1096.00 79.70 o 7 3 1 423.66 442.67 29.60 o 9 3 1 1836.66 1695.61 61.68 o 11 3 1 292.49 268.64 40.27 o 13 3 1 170.22 150.06 41.99 o 15 3 1 258.25 314.05 72.49 o -14 4 1 108.55 136.57 46.59 o -12 4 1 6.97 14.81 27.29 o -10 4 1 19.05 73.57 30.50 o -8 4 1 172.00 188.84 30.81 o -6 4 1 608.99 821.79 104.48 o -4 4 1 546.70 794.09 113.23 o -2 4 1 26.80 45.25 9.79 o 0 4 1 118.42 180.36 14.33 o 2 4 1 664.67 682.45 31.29 o 4 4 1 2712.69 2532.35 50.87 o 6 4 1 628.15 629.39 98.17 o 8 4 1 680.10 686.07 56.30 o 10 4 1 812.96 763.11 64.59 o 12 4 1 47.97 49.16 32.89 o 14 4 1 3.39 9.48 33.16 o -13 5 1 18.33 42.29 33.76 o -11 5 1 14.46 11.44 30.10 o -9 5 1 24.82 45.98 29.22 o -7 5 1 574.67 565.86 85.25 o -5 5 1 1680.95 1348.89 62.72 o -3 5 1 87.16 87.07 14.98 o -1 5 1 116.84 95.48 13.40 o 1 5 1 133.71 161.01 17.89 o 3 5 1 29.11 65.83 14.37 o 5 5 1 381.60 559.03 65.63 o 7 5 1 251.88 242.76 37.57 o 9 5 1 322.62 329.42 54.00 o 11 5 1 43.70 60.10 33.84 o 13 5 1 8.62 36.47 50.72 o -10 6 1 11.05 56.98 36.44 o -8 6 1 64.65 118.07 39.91 o -6 6 1 98.54 80.89 32.08 o -4 6 1 79.28 116.17 28.05 o -2 6 1 78.64 100.05 22.73 o 0 6 1 68.88 86.36 18.87 o 2 6 1 3.80 24.78 18.35 o 4 6 1 364.38 371.25 42.78 o 6 6 1 163.98 183.49 41.25 o 8 6 1 24.56 18.23 28.80 o 10 6 1 73.38 122.99 49.82 o -7 7 1 67.39 62.42 47.84 o -5 7 1 484.69 490.50 61.61 o -3 7 1 116.88 118.02 38.26 o -1 7 1 100.20 107.76 29.61 o 1 7 1 1.10 46.04 24.64 o 3 7 1 37.47 63.62 27.33 o 5 7 1 24.04 72.34 34.75 o 7 7 1 40.17 73.87 40.00 o -16 0 2 133.00 239.29 75.74 o -14 0 2 84.90 111.08 41.03 o -12 0 2 238.38 347.65 73.98 o -10 0 2 5062.71 5109.27 128.64 o -8 0 2 323.29 371.00 37.57 o -6 0 2 165.64 218.61 25.52 o -4 0 2 1741.43 1880.44 68.99 o -2 0 2 1388.32 1433.51 29.39 o 2 0 2 2036.95 1963.08 46.91 o 4 0 2 44.82 50.67 13.26 o 6 0 2 138.20 134.00 21.78 o 8 0 2 0.98 -13.35 13.35 o 10 0 2 66.23 128.81 30.67 o 12 0 2 13.72 19.10 27.12 o 14 0 2 83.90 85.41 40.38 o 16 0 2 15.18 38.16 53.14 o -17 1 2 76.82 56.69 61.41 o -15 1 2 133.16 152.07 38.53 o -13 1 2 64.72 112.23 30.21 o -11 1 2 1282.34 1390.40 74.42 o -9 1 2 177.69 227.69 24.58 o -7 1 2 1084.70 1138.33 43.17 o -5 1 2 113.26 155.35 17.47 o -3 1 2 2075.19 2085.18 34.60 o -1 1 2 8363.01 8578.06 234.27 o 1 1 2 1989.70 1795.68 104.14 o 3 1 2 2599.96 2537.41 49.39 o 5 1 2 761.95 801.62 26.03 o 7 1 2 1762.08 1758.28 44.16 o 9 1 2 2545.55 2565.95 99.35 o 11 1 2 3149.27 2910.77 107.58 o 13 1 2 468.79 468.46 46.91 o 15 1 2 31.83 50.86 32.27 o 17 1 2 16.28 55.26 45.78 o -16 2 2 185.11 245.11 63.87 o -14 2 2 169.84 162.65 48.97 o -12 2 2 329.89 321.13 38.37 o -10 2 2 405.85 425.36 33.75 o -8 2 2 205.13 208.07 22.23 o -6 2 2 52.66 151.30 22.84 o -4 2 2 497.40 517.82 30.26 o -2 2 2 3985.92 4222.75 103.71 o 0 2 2 5361.78 5444.70 93.36 o 2 2 2 621.08 845.02 79.77 o 4 2 2 4436.88 4421.93 92.37 o 6 2 2 2692.12 2626.83 50.81 o 8 2 2 308.43 299.90 30.25 o 10 2 2 1432.17 1358.87 85.27 o 12 2 2 318.78 304.25 42.84 o 14 2 2 115.61 125.71 38.95 o 16 2 2 26.84 51.36 43.34 o -15 3 2 195.05 263.71 64.71 o -13 3 2 98.60 126.31 37.81 o -11 3 2 487.36 493.15 62.37 o -9 3 2 368.17 365.03 34.46 o -7 3 2 926.85 947.68 37.08 o -5 3 2 5542.24 5411.58 70.92 o -3 3 2 1680.80 1673.32 35.84 o -1 3 2 2823.85 2882.97 98.01 o 1 3 2 4235.03 4483.01 156.53 o 3 3 2 1769.13 1642.33 34.20 o 5 3 2 909.55 1061.32 32.22 o 7 3 2 1553.22 1587.24 88.77 o 9 3 2 946.19 895.74 49.68 o 11 3 2 722.04 631.83 59.63 o 13 3 2 179.76 199.74 39.07 o 15 3 2 338.43 386.72 75.95 o -14 4 2 190.57 216.29 61.76 o -12 4 2 26.90 -0.93 25.22 o -10 4 2 106.21 117.42 33.54 o -8 4 2 190.75 214.00 32.88 o -6 4 2 2065.35 2078.56 115.77 o -4 4 2 364.39 502.08 26.77 o -2 4 2 112.57 162.62 14.86 o 0 4 2 414.37 463.63 22.79 o 2 4 2 506.71 536.06 29.03 o 4 4 2 434.14 467.39 41.68 o 6 4 2 1967.71 1732.18 60.60 o 8 4 2 98.13 106.69 25.48 o 10 4 2 6.88 49.09 23.86 o 12 4 2 58.31 34.81 29.17 o 14 4 2 95.79 113.33 40.87 o -13 5 2 54.68 41.08 34.27 o -11 5 2 6.90 19.22 28.03 o -9 5 2 37.64 32.86 27.31 o -7 5 2 111.66 149.10 62.46 o -5 5 2 492.21 468.18 84.25 o -3 5 2 351.67 330.06 24.81 o -1 5 2 315.05 353.86 22.20 o 1 5 2 22.33 55.10 13.16 o 3 5 2 751.83 743.53 33.52 o 5 5 2 1174.44 1140.72 78.98 o 7 5 2 66.86 86.29 25.93 o 9 5 2 218.41 244.09 48.78 o 11 5 2 189.36 218.72 50.84 o 13 5 2 238.00 240.78 54.57 o -10 6 2 76.42 42.01 36.13 o -8 6 2 84.04 141.64 41.94 o -6 6 2 761.87 738.72 77.85 o -4 6 2 20.60 62.27 23.38 o -2 6 2 30.34 47.45 20.35 o 0 6 2 181.42 229.45 62.03 o 2 6 2 23.62 31.13 17.85 o 4 6 2 24.37 38.35 23.66 o 6 6 2 419.18 419.93 49.53 o 8 6 2 143.74 167.60 42.24 o 10 6 2 81.20 99.83 39.45 o -7 7 2 68.68 70.25 38.83 o -5 7 2 71.64 120.79 37.01 o -3 7 2 2.96 17.26 29.18 o -1 7 2 116.60 78.31 25.97 o 1 7 2 127.93 108.26 45.06 o 3 7 2 93.41 104.55 30.16 o 5 7 2 446.28 417.54 59.09 o 7 7 2 140.10 125.04 43.29 o -16 0 3 36.71 40.67 54.61 o -14 0 3 451.87 573.39 74.94 o -12 0 3 407.49 403.51 57.54 o -10 0 3 535.01 601.64 88.46 o -8 0 3 540.92 589.30 41.17 o -6 0 3 1306.17 1395.01 50.02 o -4 0 3 2848.31 2952.62 61.75 o -2 0 3 71.76 94.03 10.43 o 0 0 3 671.00 644.25 31.75 o 2 0 3 99.19 92.88 11.80 o 4 0 3 98.68 89.75 15.77 o 6 0 3 2192.64 2115.88 63.80 o 8 0 3 1.41 8.24 13.76 o 10 0 3 745.52 726.53 59.11 o 12 0 3 216.79 255.22 49.18 o 14 0 3 53.21 63.94 37.88 o 16 0 3 45.49 59.89 41.54 o -17 1 3 648.22 525.05 108.11 o -15 1 3 38.29 71.95 35.35 o -13 1 3 58.54 85.16 27.98 o -11 1 3 1185.26 1271.93 52.17 o -9 1 3 248.93 280.69 25.07 o -7 1 3 424.82 447.63 24.60 o -5 1 3 5475.45 5898.24 271.97 o -3 1 3 180.13 231.70 27.11 o -1 1 3 5853.69 5949.12 133.86 o 1 1 3 1173.81 1115.85 26.33 o 3 1 3 3202.92 2936.14 58.95 o 5 1 3 3429.30 3416.60 81.80 o 7 1 3 533.98 556.25 28.64 o 9 1 3 495.96 526.64 36.93 o 11 1 3 467.41 547.02 46.79 o 13 1 3 52.09 57.08 24.06 o 15 1 3 39.87 47.21 34.41 o 17 1 3 115.74 111.75 43.09 o -16 2 3 831.25 842.60 103.64 o -14 2 3 63.95 82.34 41.06 o -12 2 3 1229.03 1137.46 61.03 o -10 2 3 94.71 124.95 24.15 o -8 2 3 428.19 429.96 28.48 o -6 2 3 3996.69 4271.90 60.87 o -4 2 3 2845.87 2945.40 90.50 o -2 2 3 1523.92 1609.44 104.68 o 0 2 3 6616.71 6921.82 281.84 o 2 2 3 5627.14 5068.49 213.93 o 4 2 3 1808.10 1881.72 55.79 o 6 2 3 4109.17 3972.10 66.63 o 8 2 3 118.26 108.05 18.19 o 10 2 3 1634.67 1481.57 61.35 o 12 2 3 260.17 289.28 38.19 o 14 2 3 84.56 67.69 32.63 o 16 2 3 312.12 309.74 71.48 o -15 3 3 32.41 84.97 42.84 o -13 3 3 86.30 81.99 34.04 o -11 3 3 293.52 280.07 48.50 o -9 3 3 259.75 279.83 31.57 o -7 3 3 778.98 806.25 51.65 o -5 3 3 1276.47 1298.43 66.70 o -3 3 3 375.12 380.15 24.28 o -1 3 3 2587.43 2571.01 60.01 o 1 3 3 64.58 294.05 47.13 o 3 3 3 126.97 188.67 18.81 o 5 3 3 2250.88 2283.41 155.11 o 7 3 3 122.17 166.24 24.49 o 9 3 3 1165.03 1189.02 91.31 o 11 3 3 423.32 361.73 46.58 o 13 3 3 54.28 50.76 27.15 o 15 3 3 265.04 266.30 65.62 o -14 4 3 250.03 317.47 61.73 o -12 4 3 13.82 49.91 30.51 o -10 4 3 28.88 51.56 26.78 o -8 4 3 160.38 174.75 28.93 o -6 4 3 2652.68 2605.64 106.46 o -4 4 3 719.61 853.22 94.44 o -2 4 3 411.19 417.36 22.01 o 0 4 3 32.63 56.00 10.68 o 2 4 3 435.26 474.32 27.44 o 4 4 3 112.93 153.28 19.17 o 6 4 3 1081.07 1037.89 93.85 o 8 4 3 24.32 36.11 21.58 o 10 4 3 602.99 514.97 54.20 o 12 4 3 10.39 33.27 30.65 o 14 4 3 61.86 87.00 40.55 o -13 5 3 93.22 135.27 44.81 o -11 5 3 4.26 30.74 30.63 o -9 5 3 10.22 26.97 27.32 o -7 5 3 403.42 430.23 54.54 o -5 5 3 162.88 275.16 58.49 o -3 5 3 113.26 155.62 18.71 o -1 5 3 456.78 528.19 36.48 o 1 5 3 9.42 54.64 12.95 o 3 5 3 171.28 186.50 26.78 o 5 5 3 999.07 930.19 66.32 o 7 5 3 157.40 172.59 33.11 o 9 5 3 328.27 325.81 46.06 o 11 5 3 6.24 22.98 33.74 o 13 5 3 2.78 19.97 32.35 o -10 6 3 175.48 178.50 48.56 o -8 6 3 110.57 162.55 42.12 o -6 6 3 70.71 118.24 35.42 o -4 6 3 145.16 145.25 33.96 o -2 6 3 587.86 520.54 47.05 o 0 6 3 137.03 210.91 42.95 o 2 6 3 365.38 318.29 35.33 o 4 6 3 829.26 713.27 58.12 o 6 6 3 193.45 190.52 38.23 o 8 6 3 15.01 43.23 30.39 o 10 6 3 430.85 431.98 67.42 o -7 7 3 445.36 413.54 63.82 o -5 7 3 250.31 269.45 61.12 o -3 7 3 16.59 33.22 29.00 o -1 7 3 114.80 131.69 46.84 o 1 7 3 82.08 82.36 37.99 o 3 7 3 23.09 72.31 27.29 o 5 7 3 242.54 333.95 82.27 o 7 7 3 62.95 63.54 37.40 o -16 0 4 473.82 513.92 100.33 o -14 0 4 6.92 45.72 32.44 o -12 0 4 42.21 67.16 31.10 o -10 0 4 5.87 35.08 21.33 o -8 0 4 76.21 58.29 18.80 o -6 0 4 9.27 17.85 12.26 o -4 0 4 223.15 234.60 20.82 o -2 0 4 3520.14 3346.43 97.37 o 0 0 4 6993.65 6476.09 240.34 o 2 0 4 3840.75 3386.53 165.87 o 4 0 4 2122.77 2092.06 53.74 o 6 0 4 278.97 225.05 28.04 o 8 0 4 723.74 817.41 48.04 o 10 0 4 198.55 238.92 37.73 o 12 0 4 3.71 3.84 24.70 o 14 0 4 107.39 131.51 47.18 o 16 0 4 16.62 58.23 51.92 o -17 1 4 38.68 76.41 64.03 o -15 1 4 340.23 344.72 56.58 o -13 1 4 24.13 37.02 23.13 o -11 1 4 30.38 83.46 19.91 o -9 1 4 330.12 383.44 28.51 o -7 1 4 1542.99 1809.62 42.63 o -5 1 4 6899.53 7406.88 73.96 o -3 1 4 932.24 954.11 52.83 o -1 1 4 16203.18 15930.77 295.13 o 1 1 4 10770.94 10012.06 237.95 o 3 1 4 875.82 839.53 24.41 o 5 1 4 1481.16 1504.31 35.59 o 7 1 4 1527.67 1559.30 42.34 o 9 1 4 170.46 165.53 22.56 o 11 1 4 613.24 659.22 46.81 o 13 1 4 176.32 177.93 33.01 o 15 1 4 248.97 325.93 57.93 o -16 2 4 266.02 249.30 60.49 o -14 2 4 9.08 1.34 30.22 o -12 2 4 652.25 589.14 49.81 o -10 2 4 653.64 628.97 43.69 o -8 2 4 568.85 628.33 31.70 o -6 2 4 2302.90 2488.16 62.74 o -4 2 4 1156.56 1334.14 67.95 o -2 2 4 1155.87 1165.99 40.41 o 0 2 4 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