#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/00/92/2009249.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_2009249_Fobs loop_ _publ_author_name 'Billodeaux, D. R.' 'Benavides, G. A.' 'Fischer, N. H.' 'Fronczek, F. R.' _publ_section_title ; Taraxerol acetate at 100K ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 2129 _journal_page_last 2131 _journal_volume 55 _journal_year 1999 _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 98.218 _cell_angle_gamma 90.000 _cell_length_a 13.5130 _cell_length_b 6.2880 _cell_length_c 32.9033 _exptl_crystal_F_000 1040.00 _reflns_d_resolution_high 0.7118 _[local]_cod_data_source_file da1098sup2.hkl _[local]_cod_data_source_block gloria2 #BEGIN Tags that were not found in dictionaries: _shelx_title ' gloria2 in C2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 201.79 _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 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58.65 o 9 3 0 1052.95 993.62 81.64 o 11 3 0 212.21 93.01 60.45 o 13 3 0 595.60 595.76 78.02 o 15 3 0 537.19 531.17 84.22 o 17 3 0 120.93 121.94 85.26 o 0 4 0 1675.81 1942.30 89.39 o 2 4 0 99.97 201.13 36.97 o 4 4 0 626.41 731.65 48.04 o 6 4 0 2616.67 2746.47 88.76 o 8 4 0 1345.33 1192.04 95.59 o 10 4 0 797.33 786.43 80.09 o 12 4 0 292.97 298.66 63.04 o 14 4 0 245.51 356.53 82.67 o 16 4 0 61.63 -98.17 98.17 o 1 5 0 156.83 109.71 94.82 o 3 5 0 456.19 618.50 73.37 o 5 5 0 191.96 74.41 71.31 o 7 5 0 275.20 279.54 60.97 o 9 5 0 941.58 845.85 84.74 o 11 5 0 27.38 54.25 71.31 o 13 5 0 234.63 105.92 84.22 o 15 5 0 26.85 131.24 83.71 o 0 6 0 2154.19 2079.74 137.44 o 2 6 0 334.40 397.35 82.16 o 4 6 0 61.83 -51.15 91.97 o 6 6 0 129.63 -88.87 88.87 o 8 6 0 115.51 -33.07 93.01 o 10 6 0 422.57 512.57 89.39 o 12 6 0 21.49 -92.49 100.76 o 1 7 0 123.66 166.38 84.74 o 3 7 0 108.30 93.52 96.11 o 5 7 0 784.64 711.50 106.44 o 7 7 0 127.37 53.74 108.51 o 9 7 0 196.54 121.94 99.21 o 11 7 0 139.49 59.42 103.34 o 0 8 0 573.12 707.37 118.84 o 2 8 0 337.23 572.51 117.81 o 4 8 0 93.23 -16.53 147.26 o 6 8 0 150.63 242.33 98.17 o -18 0 1 2.62 -6.20 80.09 o -16 0 1 0.44 -64.59 85.26 o -14 0 1 23.05 -5.68 66.66 o -12 0 1 7804.16 8066.29 210.82 o -10 0 1 8855.46 8527.27 370.74 o -8 0 1 113.57 45.81 71.56 o -6 0 1 348.72 357.73 30.74 o -4 0 1 8084.71 8023.42 201.77 o -2 0 1 31861.91 29978.04 855.66 o 2 0 1 27049.22 26340.68 746.90 o 4 0 1 253.02 252.27 19.72 o 6 0 1 303.82 254.72 24.47 o 8 0 1 8.84 -27.79 30.49 o 10 0 1 8.88 -16.58 37.75 o 12 0 1 631.57 729.59 65.62 o 14 0 1 34.43 17.57 64.07 o 16 0 1 99.95 19.12 66.66 o 18 0 1 144.93 191.18 88.36 o -17 1 1 91.95 16.02 89.91 o -15 1 1 110.97 88.36 65.10 o -13 1 1 330.84 196.86 60.97 o -11 1 1 1066.67 870.13 84.22 o -9 1 1 1973.82 1771.62 63.49 o -7 1 1 122.94 136.39 23.91 o -5 1 1 536.31 563.77 56.84 o -3 1 1 4990.97 5227.63 171.80 o -1 1 1 28935.04 30164.00 676.88 o 1 1 1 38243.97 40128.13 902.43 o 3 1 1 5119.59 4775.90 139.77 o 5 1 1 2883.15 2788.11 157.08 o 7 1 1 1428.76 1294.73 58.13 o 9 1 1 3756.82 3831.58 277.99 o 11 1 1 2561.64 2542.19 120.91 o 13 1 1 122.44 153.98 51.15 o 15 1 1 21.28 -72.86 72.86 o 17 1 1 228.28 158.63 92.49 o -18 2 1 40.17 -81.12 102.82 o -16 2 1 446.86 396.31 86.29 o -14 2 1 378.74 402.00 66.14 o -12 2 1 1164.69 1179.12 98.17 o -10 2 1 787.45 717.32 85.51 o -8 2 1 479.75 577.25 38.97 o -6 2 1 1872.73 1742.05 55.18 o -4 2 1 6687.89 6678.24 87.60 o -2 2 1 2177.18 2696.71 54.19 o 0 2 1 2012.00 2444.93 86.29 o 2 2 1 8381.94 9589.07 91.09 o 4 2 1 3036.75 3165.14 172.58 o 6 2 1 5348.19 5705.32 90.63 o 8 2 1 85.78 44.23 29.33 o 10 2 1 95.80 45.99 52.70 o 12 2 1 350.85 244.92 61.49 o 14 2 1 49.74 -25.32 80.61 o 16 2 1 241.01 368.93 77.51 o 18 2 1 2.99 -103.86 103.86 o -17 3 1 63.87 115.23 87.32 o -15 3 1 535.42 634.51 87.32 o -13 3 1 68.15 147.26 55.29 o -11 3 1 714.49 916.12 88.36 o -9 3 1 1230.43 1119.18 94.56 o -7 3 1 470.93 441.76 35.80 o -5 3 1 8.73 14.86 28.98 o -3 3 1 1590.31 1578.05 64.33 o -1 3 1 9199.63 10503.23 214.69 o 1 3 1 1069.06 1489.11 52.48 o 3 3 1 698.73 725.00 41.95 o 5 3 1 2354.83 2404.87 66.13 o 7 3 1 1952.34 1933.73 135.38 o 9 3 1 844.42 842.23 82.67 o 11 3 1 722.13 794.69 74.92 o 13 3 1 24.99 72.34 47.54 o 15 3 1 315.16 254.22 81.12 o 17 3 1 306.53 161.21 102.82 o -16 4 1 434.92 382.88 102.31 o -14 4 1 34.32 -7.75 89.39 o -12 4 1 11.61 -54.25 58.90 o -10 4 1 437.41 462.45 66.14 o -8 4 1 1805.64 1764.55 115.23 o -6 4 1 4469.86 4222.89 107.04 o -4 4 1 3340.51 3218.45 86.41 o -2 4 1 680.13 834.15 52.82 o 0 4 1 531.64 485.85 47.31 o 2 4 1 1841.05 1913.93 137.70 o 4 4 1 1862.79 1754.88 121.94 o 6 4 1 2062.06 2050.49 80.60 o 8 4 1 208.42 230.97 58.90 o 10 4 1 274.67 411.81 59.94 o 12 4 1 250.76 179.30 64.07 o 14 4 1 29.12 23.25 87.32 o 16 4 1 548.48 624.70 106.96 o -15 5 1 330.31 378.75 91.46 o -13 5 1 38.07 100.24 79.57 o -11 5 1 30.49 -53.74 63.04 o -9 5 1 11.85 -46.50 78.02 o -7 5 1 35.06 36.69 66.14 o -5 5 1 48.64 -3.10 65.62 o -3 5 1 537.22 494.49 75.96 o -1 5 1 182.64 225.81 48.83 o 1 5 1 92.80 34.65 46.94 o 3 5 1 224.04 278.50 67.17 o 5 5 1 2786.68 2886.83 138.99 o 7 5 1 141.83 212.37 61.49 o 9 5 1 345.96 307.44 69.24 o 11 5 1 156.36 99.72 69.76 o 13 5 1 56.46 -69.24 88.87 o 15 5 1 701.77 776.61 111.09 o -12 6 1 54.46 127.63 78.02 o -10 6 1 182.81 146.74 74.92 o -8 6 1 185.01 241.82 76.47 o -6 6 1 7.91 -29.45 82.67 o -4 6 1 311.75 373.06 77.51 o -2 6 1 93.77 23.77 79.57 o 0 6 1 589.93 592.22 55.90 o 2 6 1 257.52 275.92 77.51 o 4 6 1 222.46 181.36 75.96 o 6 6 1 257.40 301.24 72.86 o 8 6 1 314.09 314.16 76.47 o 10 6 1 135.49 120.91 82.16 o 12 6 1 14.72 -6.20 82.16 o -11 7 1 209.89 303.82 96.62 o -9 7 1 30.85 -33.07 105.92 o -7 7 1 74.46 107.47 80.09 o -5 7 1 63.26 7.23 93.01 o -3 7 1 328.43 410.26 106.44 o -1 7 1 481.37 447.98 96.62 o 1 7 1 7.11 -19.12 96.62 o 3 7 1 79.74 53.74 123.49 o 5 7 1 620.96 666.55 94.56 o 7 7 1 252.19 339.99 87.32 o 9 7 1 198.19 60.97 84.74 o 11 7 1 265.43 318.81 95.07 o -6 8 1 84.88 63.55 98.17 o -4 8 1 530.51 540.99 144.16 o -2 8 1 241.68 218.05 118.33 o 0 8 1 5.70 68.85 81.56 o 2 8 1 60.58 -27.39 114.19 o 4 8 1 14.61 133.83 119.88 o 6 8 1 36.92 -105.41 125.56 o -18 0 2 23.19 -63.04 82.16 o -16 0 2 233.21 413.88 65.62 o -14 0 2 825.43 959.01 84.22 o -12 0 2 1091.72 1046.85 96.62 o -10 0 2 9629.10 9519.81 415.69 o -8 0 2 1.13 -4.55 23.10 o -6 0 2 477.56 533.79 32.30 o -4 0 2 20610.69 19560.32 791.33 o -2 0 2 0.02 -2.66 14.88 o 2 0 2 11103.70 10788.30 489.32 o 4 0 2 217.42 240.09 20.64 o 6 0 2 1367.36 1459.89 102.82 o 8 0 2 12.28 -21.01 28.47 o 10 0 2 801.43 744.02 50.89 o 12 0 2 16.48 -31.00 59.94 o 14 0 2 58.93 168.45 46.50 o 16 0 2 64.66 -87.32 92.49 o 18 0 2 8.32 8.78 80.61 o -17 1 2 136.68 43.40 77.51 o -15 1 2 192.53 207.72 66.14 o -13 1 2 331.94 313.64 69.24 o -11 1 2 7761.51 7479.83 190.66 o -9 1 2 1472.06 1424.30 56.91 o -7 1 2 457.18 394.51 50.64 o -5 1 2 1142.01 1136.37 93.78 o -3 1 2 2484.95 2523.10 46.71 o -1 1 2 40717.95 43756.79 738.89 o 1 1 2 1801.94 1969.59 62.52 o 3 1 2 1851.07 1858.05 42.42 o 5 1 2 837.98 809.14 65.88 o 7 1 2 651.56 621.41 38.69 o 9 1 2 229.79 169.05 36.43 o 11 1 2 691.30 868.58 77.51 o 13 1 2 173.19 172.06 55.29 o 15 1 2 142.40 170.51 74.92 o 17 1 2 47.62 16.02 75.44 o -18 2 2 138.71 170.51 85.26 o -16 2 2 191.49 225.80 70.27 o -14 2 2 401.29 473.30 68.21 o -12 2 2 361.29 338.96 59.94 o -10 2 2 1679.93 1519.40 127.63 o -8 2 2 89.55 102.59 27.06 o -6 2 2 1075.69 1025.39 47.50 o -4 2 2 932.01 1077.83 41.05 o -2 2 2 6910.81 7313.61 81.05 o 0 2 2 2576.79 2985.24 50.78 o 2 2 2 1622.23 1956.57 48.10 o 4 2 2 556.32 527.97 52.19 o 6 2 2 4877.46 4944.65 85.61 o 8 2 2 466.22 543.23 63.55 o 10 2 2 1236.09 1226.14 96.11 o 12 2 2 110.51 197.38 55.29 o 14 2 2 50.49 120.91 52.19 o 16 2 2 466.82 334.83 96.62 o 18 2 2 60.14 -108.51 108.51 o -17 3 2 768.74 810.19 116.26 o -15 3 2 182.49 201.00 77.51 o -13 3 2 164.18 187.56 63.55 o -11 3 2 2022.70 2154.15 122.46 o -9 3 2 1681.97 1627.11 100.76 o -7 3 2 1784.75 1607.28 62.67 o -5 3 2 2017.72 1962.48 62.36 o -3 3 2 1939.72 1975.62 71.05 o -1 3 2 5894.30 7087.52 95.46 o 1 3 2 3587.09 4079.68 119.88 o 3 3 2 1797.64 1821.05 57.35 o 5 3 2 1354.86 1564.93 86.81 o 7 3 2 297.95 340.32 36.71 o 9 3 2 2475.12 2564.41 118.84 o 11 3 2 286.01 121.43 59.42 o 13 3 2 20.59 -34.62 55.80 o 15 3 2 72.57 7.75 82.16 o 17 3 2 70.51 -91.97 91.97 o -16 4 2 975.90 1215.81 113.16 o -14 4 2 123.23 -60.97 104.89 o -12 4 2 46.32 -26.87 54.25 o -10 4 2 1156.87 1176.54 98.17 o -8 4 2 431.36 378.23 66.14 o -6 4 2 1102.26 1154.01 67.66 o -4 4 2 3571.24 3398.42 188.86 o -2 4 2 295.28 346.89 53.22 o 0 4 2 509.00 485.96 79.06 o 2 4 2 228.12 227.15 37.91 o 4 4 2 508.66 545.28 43.29 o 6 4 2 102.46 183.08 70.79 o 8 4 2 544.14 605.06 70.79 o 10 4 2 337.57 273.85 68.21 o 12 4 2 142.06 94.04 61.49 o 14 4 2 45.40 0.00 100.24 o 16 4 2 168.45 220.12 90.42 o -15 5 2 139.97 19.63 92.49 o -13 5 2 78.05 68.21 72.86 o -11 5 2 172.26 124.01 72.34 o -9 5 2 135.86 85.77 66.14 o -7 5 2 459.66 493.97 72.86 o -5 5 2 2169.55 1919.56 130.73 o -3 5 2 168.00 208.75 69.24 o -1 5 2 507.54 535.82 52.48 o 1 5 2 121.92 104.45 46.95 o 3 5 2 2500.17 2667.75 131.24 o 5 5 2 1191.96 1467.96 108.51 o 7 5 2 367.49 420.08 64.07 o 9 5 2 117.98 185.50 63.04 o 11 5 2 190.62 181.88 70.27 o 13 5 2 27.37 -103.86 103.86 o 15 5 2 143.69 54.77 111.09 o -12 6 2 36.84 -58.39 97.66 o -10 6 2 92.93 89.91 74.41 o -8 6 2 8.82 4.13 68.72 o -6 6 2 135.34 23.77 83.19 o -4 6 2 30.73 -31.00 85.26 o -2 6 2 272.23 217.53 81.64 o 0 6 2 702.91 612.38 59.96 o 2 6 2 288.11 386.50 79.06 o 4 6 2 98.07 73.37 70.79 o 6 6 2 547.90 560.63 78.02 o 8 6 2 57.06 199.97 63.04 o 10 6 2 422.42 405.10 90.42 o 12 6 2 13.04 -25.32 91.46 o -11 7 2 249.66 85.77 103.86 o -9 7 2 44.01 49.60 107.47 o -7 7 2 218.32 91.97 93.01 o -5 7 2 499.77 331.21 104.37 o -3 7 2 38.53 41.34 99.21 o -1 7 2 122.78 -16.02 85.77 o 1 7 2 423.44 425.25 91.46 o 3 7 2 148.91 206.17 86.81 o 5 7 2 109.55 -13.95 101.79 o 7 7 2 38.09 87.84 75.96 o 9 7 2 9.07 -25.32 101.27 o 11 7 2 142.97 226.83 97.66 o -6 8 2 172.60 133.83 117.29 o -4 8 2 497.46 504.30 143.64 o -2 8 2 228.06 152.94 113.16 o 0 8 2 224.48 78.70 86.55 o 2 8 2 111.83 -33.07 113.68 o 4 8 2 220.19 323.97 126.59 o 6 8 2 239.20 352.39 107.99 o -18 0 3 233.94 259.90 93.01 o -16 0 3 1002.44 1063.90 116.26 o -14 0 3 263.86 308.99 60.97 o -12 0 3 3513.30 3789.52 146.74 o -10 0 3 104.24 82.28 67.17 o -8 0 3 1520.20 1369.09 126.08 o -6 0 3 0.34 -5.88 24.28 o -4 0 3 497.59 502.69 29.63 o -2 0 3 36.49 5.77 14.50 o 2 0 3 2916.52 2713.50 60.71 o 4 0 3 790.21 902.68 71.31 o 6 0 3 191.86 209.08 23.46 o 8 0 3 947.91 1052.75 47.30 o 10 0 3 268.90 291.37 33.98 o 12 0 3 8.76 -26.87 55.29 o 14 0 3 0.00 18.08 66.66 o 16 0 3 347.82 430.42 76.47 o 18 0 3 0.51 -61.49 104.89 o -17 1 3 33.70 0.00 86.81 o -15 1 3 412.42 413.36 74.92 o -13 1 3 793.21 799.34 83.19 o -11 1 3 2170.02 2395.96 118.33 o -9 1 3 1521.03 1472.56 57.67 o -7 1 3 234.63 247.49 31.78 o -5 1 3 572.01 544.20 32.32 o -3 1 3 10588.44 10676.53 719.00 o -1 1 3 1027.72 1091.77 41.34 o 1 1 3 293.60 303.07 21.52 o 3 1 3 6885.47 6674.59 78.80 o 5 1 3 9128.37 8822.81 508.44 o 7 1 3 90.79 106.21 24.08 o 9 1 3 300.41 304.08 64.59 o 11 1 3 1597.11 1638.99 104.37 o 13 1 3 24.83 -54.77 54.77 o 15 1 3 780.06 741.99 88.87 o 17 1 3 311.40 315.71 87.32 o -18 2 3 5.98 -36.17 89.91 o -16 2 3 15.62 -45.47 82.67 o -14 2 3 198.97 174.13 65.10 o -12 2 3 366.57 312.09 57.35 o -10 2 3 1565.23 1432.88 69.57 o -8 2 3 1669.68 1682.14 60.99 o -6 2 3 108.61 86.16 33.84 o -4 2 3 3349.83 3526.30 65.18 o -2 2 3 5680.66 6409.67 98.43 o 0 2 3 1846.49 2246.42 45.84 o 2 2 3 6264.85 6522.23 142.09 o 4 2 3 3995.60 4175.80 125.82 o 6 2 3 3206.47 3134.15 71.35 o 8 2 3 102.10 106.72 29.22 o 10 2 3 32.49 -5.68 48.57 o 12 2 3 308.72 301.76 59.94 o 14 2 3 324.74 424.22 63.04 o 16 2 3 506.31 511.02 86.81 o -17 3 3 361.96 508.44 96.11 o -15 3 3 9.10 20.15 68.21 o -13 3 3 134.53 87.84 68.21 o -11 3 3 106.94 226.83 50.12 o -9 3 3 577.07 597.83 67.69 o -7 3 3 552.70 530.04 40.82 o -5 3 3 7496.02 7693.04 152.69 o -3 3 3 1372.44 1421.31 61.49 o -1 3 3 2098.14 2391.92 78.80 o 1 3 3 1872.39 2040.68 57.74 o 3 3 3 53.96 43.31 33.59 o 5 3 3 628.46 612.82 42.73 o 7 3 3 494.12 544.52 39.86 o 9 3 3 110.17 44.95 56.84 o 11 3 3 567.55 552.88 71.31 o 13 3 3 60.79 62.00 62.52 o 15 3 3 419.38 339.99 81.64 o 17 3 3 14.50 -62.00 101.79 o -16 4 3 108.75 -17.57 115.74 o -14 4 3 132.88 133.83 75.44 o -12 4 3 56.31 25.32 73.89 o -10 4 3 455.16 508.96 72.34 o -8 4 3 419.88 430.42 68.21 o -6 4 3 3643.53 3689.34 306.15 o -4 4 3 284.50 353.37 85.77 o -2 4 3 296.03 405.99 47.28 o 0 4 3 320.48 279.44 40.36 o 2 4 3 883.23 874.17 67.17 o 4 4 3 131.13 196.64 37.99 o 6 4 3 2499.16 2610.79 121.68 o 8 4 3 430.42 519.81 63.04 o 10 4 3 81.29 58.39 62.00 o 12 4 3 75.79 -7.75 60.97 o 14 4 3 221.33 217.53 79.06 o 16 4 3 32.80 -35.65 97.66 o -15 5 3 502.36 473.30 107.99 o -13 5 3 51.54 46.50 69.76 o -11 5 3 195.22 96.62 77.51 o -9 5 3 328.79 334.83 70.79 o -7 5 3 895.44 871.68 83.19 o -5 5 3 476.78 463.48 74.41 o -3 5 3 725.08 730.11 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