#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/25/2232553.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_2232553_Fobs loop_ _publ_author_name 'Priestap, Horacio A.' 'Abboud, Khalil A.' 'Velandia, Alvaro E.' 'Lopez, Luis A.' 'Barbieri, Manuel A.' _publ_section_title ; Dehydroleucodin: a guaiane-type sesquiterpene lactone ; _journal_coeditor_code BG2432 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3470 _journal_volume 67 _journal_year 2011 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.5101 _cell_length_b 11.1065 _cell_length_c 15.0228 _exptl_crystal_F_000 520.00 _reflns_d_resolution_high 0.8411 _[local]_cod_data_source_file bg2432Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' hora5 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 102.86 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' '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 4 0 0 164.90 169.78 3.92 o 1 1 0 907.77 895.03 17.24 o 2 1 0 10581.21 9938.29 35.30 o 3 1 0 212.14 197.13 1.48 o 4 1 0 1004.54 1099.00 3.93 o 5 1 0 51.06 43.11 0.92 o 6 1 0 29.58 42.22 1.59 o 0 2 0 593.31 502.11 56.47 o 1 2 0 669.72 646.39 12.08 o 2 2 0 1663.29 1619.06 269.83 o 3 2 0 36.03 35.73 1.01 o 4 2 0 7.57 19.11 3.65 o 5 2 0 44.09 39.51 0.80 o 6 2 0 108.72 106.82 1.79 o 7 2 0 0.32 0.39 0.26 o 1 3 0 330.35 329.21 12.25 o 2 3 0 13.88 12.13 0.54 o 3 3 0 220.40 243.86 4.80 o 4 3 0 42.38 46.24 1.24 o 5 3 0 71.85 73.79 1.46 o 6 3 0 195.45 205.78 5.87 o 7 3 0 0.49 0.40 0.30 o 8 3 0 106.67 110.71 3.92 o 0 4 0 381.30 364.48 10.37 o 1 4 0 75.95 71.06 2.41 o 2 4 0 36.90 34.02 1.64 o 3 4 0 1666.21 1767.02 83.49 o 4 4 0 40.43 40.00 0.89 o 5 4 0 203.58 231.46 4.90 o 6 4 0 139.37 141.98 3.48 o 7 4 0 20.19 17.02 0.51 o 8 4 0 43.04 43.78 1.20 o 1 5 0 2538.13 2362.98 79.74 o 2 5 0 23.30 27.73 1.37 o 3 5 0 308.81 351.43 27.69 o 4 5 0 56.46 54.06 1.11 o 5 5 0 31.04 34.95 0.89 o 6 5 0 27.21 29.04 1.15 o 7 5 0 57.85 65.63 1.80 o 8 5 0 74.31 70.42 2.00 o 0 6 0 30.86 26.82 2.04 o 1 6 0 1.80 4.98 0.31 o 2 6 0 232.63 249.14 4.92 o 3 6 0 0.98 1.83 0.40 o 4 6 0 10.85 10.17 0.41 o 5 6 0 201.33 203.97 6.44 o 6 6 0 31.07 28.89 1.13 o 7 6 0 60.89 60.94 1.74 o 1 7 0 42.10 49.04 2.15 o 2 7 0 280.40 301.54 4.70 o 3 7 0 20.43 15.67 0.43 o 4 7 0 338.66 375.83 8.18 o 5 7 0 57.88 58.78 1.48 o 6 7 0 344.12 356.90 13.07 o 7 7 0 177.82 179.78 5.46 o 0 8 0 2089.77 2092.33 106.16 o 1 8 0 24.72 19.04 0.67 o 2 8 0 918.64 974.97 23.58 o 3 8 0 0.19 0.63 0.26 o 4 8 0 358.93 392.59 9.72 o 5 8 0 5.26 4.72 0.37 o 6 8 0 4.41 6.14 0.37 o 7 8 0 18.61 21.57 0.53 o 1 9 0 55.90 53.03 1.45 o 2 9 0 102.46 99.98 3.80 o 3 9 0 31.36 25.63 0.71 o 4 9 0 159.08 141.61 4.05 o 5 9 0 118.72 114.38 2.56 o 6 9 0 2.81 6.34 0.36 o 0 10 0 519.07 511.06 20.49 o 1 10 0 65.82 67.25 1.62 o 2 10 0 416.99 402.40 15.65 o 3 10 0 80.14 76.98 2.74 o 4 10 0 24.39 16.40 0.59 o 5 10 0 174.65 192.22 4.37 o 1 11 0 52.62 54.79 1.63 o 2 11 0 103.58 97.73 2.78 o 3 11 0 19.48 15.30 0.61 o 4 11 0 27.02 26.45 0.73 o 0 12 0 12.07 12.27 0.87 o 1 12 0 8.94 10.28 0.45 o 2 12 0 0.46 1.38 0.34 o 3 12 0 222.58 229.54 21.57 o 1 13 0 45.39 54.50 0.95 o 1 0 1 506.26 485.05 10.68 o 2 0 1 6450.45 6286.03 214.95 o 3 0 1 790.26 728.27 6.30 o 4 0 1 660.95 590.12 6.90 o 5 0 1 542.68 517.40 5.04 o -7 1 1 71.19 70.67 1.96 o -6 1 1 102.53 102.25 2.42 o -5 1 1 42.36 39.48 1.13 o -4 1 1 887.51 861.92 12.95 o -3 1 1 522.75 515.84 6.37 o -2 1 1 2247.96 2233.74 8.57 o -1 1 1 5592.07 6030.93 433.87 o 0 1 1 74.18 57.39 1.18 o 1 1 1 5574.52 5241.88 54.18 o 2 1 1 2246.94 2230.85 56.88 o 3 1 1 522.10 512.20 4.46 o 4 1 1 884.11 880.33 8.46 o 5 1 1 42.74 40.37 0.87 o 6 1 1 101.58 103.86 2.69 o -7 2 1 78.01 86.21 1.95 o -6 2 1 157.99 164.83 4.97 o -5 2 1 541.83 565.66 11.06 o -4 2 1 835.68 844.68 34.89 o -3 2 1 1331.41 1356.76 5.14 o -2 2 1 2457.59 2522.23 7.83 o -1 2 1 2169.49 2138.87 47.54 o 0 2 1 1576.52 1383.20 121.23 o 1 2 1 2166.67 2157.41 41.11 o 2 2 1 2465.12 2208.19 277.79 o 3 2 1 1324.13 1366.23 11.94 o 4 2 1 838.65 865.31 6.16 o 5 2 1 538.74 548.23 9.70 o 6 2 1 156.78 168.34 1.68 o 7 2 1 78.66 86.07 1.02 o -8 3 1 19.15 19.91 0.52 o -7 3 1 73.34 80.66 2.64 o -6 3 1 170.95 171.97 5.61 o -5 3 1 38.68 39.41 1.03 o -4 3 1 2675.89 2710.00 92.88 o -3 3 1 444.53 457.94 13.00 o -2 3 1 4099.65 4221.34 22.96 o -1 3 1 539.72 473.18 13.86 o 0 3 1 1146.44 1059.23 27.71 o 1 3 1 542.00 476.90 13.03 o 2 3 1 4111.91 4114.17 126.28 o 3 3 1 446.12 437.01 13.47 o 4 3 1 2683.09 2906.67 10.77 o 5 3 1 38.02 37.96 1.10 o 6 3 1 169.93 173.75 4.46 o 7 3 1 73.59 76.82 2.46 o 8 3 1 18.34 18.29 0.73 o -8 4 1 115.17 116.17 3.20 o -7 4 1 16.04 17.11 0.67 o -6 4 1 633.26 635.93 20.66 o -5 4 1 278.07 285.70 7.26 o -4 4 1 560.66 575.40 17.78 o -3 4 1 105.54 110.53 4.91 o -2 4 1 1970.70 2014.25 96.08 o -1 4 1 67.92 72.74 1.85 o 0 4 1 1260.15 1286.92 21.89 o 1 4 1 69.57 77.06 2.25 o 2 4 1 1971.79 1965.89 90.33 o 3 4 1 107.17 116.50 5.96 o 4 4 1 559.04 561.16 17.22 o 5 4 1 280.87 284.33 6.65 o 6 4 1 636.60 650.15 16.96 o 7 4 1 16.28 16.85 0.51 o 8 4 1 115.15 116.52 4.37 o -8 5 1 43.64 42.70 0.65 o -7 5 1 109.23 102.82 4.84 o -6 5 1 99.31 96.50 3.00 o -5 5 1 196.35 190.60 5.23 o -4 5 1 72.18 76.97 2.31 o -3 5 1 81.85 92.64 2.20 o -2 5 1 23.24 20.44 0.90 o -1 5 1 87.59 85.31 3.64 o 0 5 1 773.21 781.79 6.32 o 1 5 1 89.43 86.39 3.15 o 2 5 1 24.09 22.66 0.50 o 3 5 1 81.99 98.12 3.21 o 4 5 1 74.02 79.38 1.44 o 5 5 1 196.45 190.17 5.48 o 6 5 1 99.34 99.24 3.34 o 7 5 1 110.10 107.42 3.75 o 8 5 1 43.55 40.67 1.32 o -7 6 1 176.38 172.44 6.43 o -6 6 1 218.54 224.05 7.21 o -5 6 1 85.53 89.95 3.04 o -4 6 1 382.27 385.91 12.61 o -3 6 1 232.43 256.41 8.14 o -2 6 1 190.82 198.68 7.00 o -1 6 1 216.57 202.91 5.31 o 0 6 1 22.01 19.90 0.92 o 1 6 1 217.64 202.36 7.73 o 2 6 1 187.04 194.97 3.22 o 3 6 1 232.59 250.47 2.41 o 4 6 1 381.64 378.95 8.79 o 5 6 1 84.81 88.02 2.59 o 6 6 1 218.46 224.25 9.23 o 7 6 1 176.52 177.62 4.90 o -7 7 1 34.81 35.42 1.10 o -6 7 1 58.78 64.65 1.85 o -5 7 1 189.81 192.49 5.58 o -4 7 1 20.29 19.67 0.54 o -3 7 1 87.73 94.60 1.76 o -2 7 1 140.33 139.30 4.29 o -1 7 1 1.46 1.52 0.22 o 0 7 1 100.36 91.25 2.97 o 1 7 1 1.63 1.36 0.21 o 2 7 1 139.45 144.35 2.83 o 3 7 1 88.27 94.61 2.01 o 4 7 1 20.46 19.32 0.45 o 5 7 1 190.78 187.50 5.82 o 6 7 1 58.02 62.96 2.25 o 7 7 1 34.95 34.78 1.02 o -7 8 1 46.92 45.24 0.78 o -6 8 1 73.87 74.59 1.94 o -5 8 1 153.63 147.52 3.17 o -4 8 1 75.54 80.24 1.45 o -3 8 1 97.58 95.42 2.29 o -2 8 1 34.36 33.21 1.02 o -1 8 1 23.33 23.59 0.71 o 0 8 1 208.06 209.09 6.70 o 1 8 1 23.58 23.47 0.67 o 2 8 1 33.43 32.97 0.71 o 3 8 1 97.05 93.43 2.36 o 4 8 1 75.22 79.21 1.55 o 5 8 1 153.74 148.18 4.36 o 6 8 1 74.59 76.72 1.59 o 7 8 1 47.20 46.14 0.86 o -6 9 1 7.79 6.01 0.35 o -5 9 1 67.77 63.31 1.49 o -4 9 1 25.06 20.92 0.60 o -3 9 1 80.90 65.72 1.83 o -2 9 1 59.94 63.14 2.60 o -1 9 1 43.59 47.52 1.41 o 0 9 1 18.75 20.42 0.62 o 1 9 1 45.55 49.05 1.18 o 2 9 1 60.01 64.08 1.85 o 3 9 1 81.64 62.87 2.51 o 4 9 1 25.48 21.27 0.83 o 5 9 1 68.14 63.75 1.56 o 6 9 1 8.02 6.14 0.40 o -5 10 1 34.46 37.85 0.96 o -4 10 1 272.35 241.87 7.59 o -3 10 1 47.48 46.68 1.60 o -2 10 1 836.91 841.73 34.49 o -1 10 1 63.23 63.71 1.56 o 0 10 1 592.79 598.29 17.60 o 1 10 1 62.01 64.20 1.60 o 2 10 1 837.62 828.29 25.92 o 3 10 1 46.96 45.60 2.41 o 4 10 1 273.44 240.78 8.60 o 5 10 1 34.13 36.99 1.19 o -4 11 1 235.57 229.51 3.64 o -3 11 1 49.45 45.63 1.70 o -2 11 1 63.03 67.43 2.06 o -1 11 1 162.53 153.40 4.86 o 0 11 1 134.73 134.36 3.23 o 1 11 1 161.46 151.60 3.98 o 2 11 1 63.55 66.97 1.98 o 3 11 1 49.42 44.71 1.82 o 4 11 1 234.97 238.07 6.11 o -3 12 1 2.76 2.13 0.35 o -2 12 1 51.27 55.22 2.69 o -1 12 1 8.86 9.68 0.49 o 0 12 1 12.61 13.23 0.63 o 1 12 1 8.33 8.81 0.46 o 2 12 1 51.08 54.23 2.10 o 3 12 1 2.55 2.08 0.45 o -1 13 1 86.32 90.04 1.15 o 0 13 1 9.10 11.13 0.63 o 1 13 1 86.03 91.41 1.71 o 1 0 2 5813.03 5719.06 87.99 o 2 0 2 3419.72 3612.93 113.58 o 3 0 2 2055.79 2137.06 5.86 o 4 0 2 52.03 66.03 1.71 o 5 0 2 52.36 67.04 1.05 o 6 0 2 306.12 278.45 3.47 o -7 1 2 12.92 12.22 0.87 o -6 1 2 98.84 94.88 2.24 o -5 1 2 122.17 110.15 1.92 o -4 1 2 511.28 504.21 21.26 o -3 1 2 84.95 88.73 3.37 o -1 1 2 793.23 691.80 38.92 o 0 1 2 1788.54 1737.97 24.26 o 1 1 2 806.28 733.85 20.25 o 2 1 2 1053.70 1058.12 31.60 o 3 1 2 85.25 90.35 1.78 o 4 1 2 512.97 512.92 10.54 o 5 1 2 122.37 110.90 2.15 o 6 1 2 98.73 94.23 1.15 o -8 2 2 10.81 12.59 0.76 o -7 2 2 89.19 89.93 3.02 o -6 2 2 164.25 164.74 5.24 o -5 2 2 223.95 237.26 6.42 o -4 2 2 451.87 458.63 17.72 o -3 2 2 17.78 20.64 1.41 o -2 2 2 1975.71 2004.40 64.52 o -1 2 2 612.73 566.98 21.80 o 0 2 2 1703.66 1619.11 38.61 o 1 2 2 607.92 561.12 14.60 o 2 2 2 1976.62 1926.94 39.06 o 3 2 2 17.45 20.39 0.59 o 4 2 2 453.88 461.61 11.56 o 5 2 2 223.83 237.44 4.13 o 6 2 2 167.15 156.09 6.00 o 7 2 2 89.33 88.33 1.16 o -8 3 2 32.90 36.11 0.81 o -7 3 2 63.54 63.99 2.40 o -6 3 2 142.42 134.98 4.36 o -5 3 2 876.76 916.46 20.10 o -4 3 2 596.20 572.90 18.26 o -3 3 2 1672.71 1630.80 83.49 o -2 3 2 61.80 54.82 2.66 o -1 3 2 1354.53 1235.15 25.89 o 0 3 2 3.84 5.13 0.46 o 1 3 2 1356.41 1148.39 80.44 o 2 3 2 62.06 59.92 1.39 o 3 3 2 1672.22 1622.33 57.63 o 4 3 2 599.86 579.32 13.50 o 5 3 2 872.42 883.42 10.00 o 6 3 2 144.07 138.11 3.14 o 7 3 2 61.71 60.03 1.73 o -8 4 2 70.97 68.58 0.88 o -7 4 2 170.59 170.63 6.81 o -6 4 2 445.95 461.78 16.40 o -5 4 2 117.78 120.90 3.35 o -4 4 2 380.34 373.60 11.21 o -3 4 2 180.01 193.66 4.95 o -2 4 2 6.94 5.79 0.78 o -1 4 2 95.80 110.97 7.03 o 0 4 2 924.94 906.34 32.87 o 1 4 2 97.51 115.58 2.65 o 2 4 2 7.47 6.61 0.47 o 3 4 2 179.40 208.38 12.54 o 4 4 2 376.77 382.90 12.72 o 5 4 2 117.51 118.12 3.38 o 6 4 2 441.88 458.17 11.54 o 7 4 2 170.49 173.35 4.57 o 8 4 2 70.29 67.57 2.14 o -8 5 2 22.87 21.66 0.57 o -7 5 2 31.07 29.83 1.03 o -6 5 2 55.35 57.87 1.88 o -5 5 2 47.61 52.08 1.48 o -4 5 2 299.17 323.15 7.00 o -3 5 2 109.06 86.02 4.59 o -2 5 2 798.14 733.47 29.18 o -1 5 2 23.39 29.95 0.62 o 0 5 2 760.69 694.61 12.51 o 1 5 2 23.31 30.32 1.02 o 2 5 2 799.46 842.31 30.19 o 3 5 2 109.40 93.94 1.85 o 4 5 2 295.76 309.11 5.63 o 5 5 2 48.59 51.47 1.14 o 6 5 2 54.72 56.35 1.85 o 7 5 2 30.93 29.64 0.91 o 8 5 2 22.91 20.77 1.08 o -7 6 2 262.60 258.68 9.02 o -6 6 2 113.33 113.48 3.56 o -5 6 2 72.58 79.45 2.32 o -4 6 2 99.06 100.12 2.75 o -3 6 2 93.24 99.23 3.39 o -2 6 2 4.29 6.19 0.58 o -1 6 2 616.55 629.26 20.98 o 0 6 2 107.38 94.11 3.45 o 1 6 2 618.64 614.09 28.80 o 2 6 2 3.88 4.61 0.43 o 3 6 2 93.96 99.56 1.70 o 4 6 2 98.56 98.09 1.99 o 5 6 2 71.95 75.58 1.63 o 6 6 2 113.30 111.72 4.77 o 7 6 2 260.37 262.85 7.68 o -7 7 2 5.01 3.88 0.35 o -6 7 2 63.57 63.57 1.97 o -5 7 2 4.96 4.77 0.36 o -4 7 2 437.44 451.89 10.02 o -3 7 2 5.94 6.34 0.36 o -2 7 2 823.64 810.64 35.51 o -1 7 2 242.51 234.78 8.59 o 0 7 2 5.23 6.20 0.30 o 1 7 2 243.37 233.06 9.75 o 2 7 2 828.96 836.74 21.07 o 3 7 2 5.99 6.51 0.37 o 4 7 2 440.21 440.94 10.03 o 5 7 2 5.10 4.11 0.31 o 6 7 2 63.14 65.02 2.55 o 7 7 2 5.01 4.02 0.37 o -7 8 2 22.38 21.03 0.43 o -6 8 2 32.00 34.33 0.74 o -5 8 2 79.78 82.51 1.77 o -4 8 2 41.28 44.93 0.87 o -3 8 2 442.24 433.84 11.82 o -2 8 2 83.28 83.91 3.55 o -1 8 2 71.16 72.21 2.07 o 0 8 2 573.28 561.31 16.57 o 1 8 2 71.41 72.93 2.26 o 2 8 2 83.81 84.17 1.80 o 3 8 2 444.84 426.77 10.23 o 4 8 2 41.28 45.02 0.88 o 5 8 2 80.35 81.79 1.88 o 6 8 2 31.66 34.82 0.81 o 7 8 2 23.09 22.81 0.59 o -6 9 2 13.68 10.22 0.49 o -5 9 2 18.86 22.35 0.65 o -4 9 2 5.72 5.66 0.43 o -3 9 2 192.02 187.35 5.17 o -2 9 2 3.87 4.53 0.35 o -1 9 2 192.76 175.41 5.43 o 0 9 2 337.74 320.72 8.40 o 1 9 2 192.78 176.66 4.16 o 2 9 2 3.82 4.92 0.48 o 3 9 2 192.53 185.56 5.06 o 4 9 2 6.15 6.06 0.46 o 5 9 2 18.82 20.69 0.65 o 6 9 2 13.96 11.02 0.43 o -5 10 2 61.91 73.63 2.41 o -4 10 2 29.64 28.06 0.72 o -3 10 2 109.11 116.81 4.56 o -2 10 2 412.47 385.95 16.26 o -1 10 2 478.12 458.01 13.00 o 0 10 2 342.24 328.94 9.20 o 1 10 2 481.79 474.16 11.04 o 2 10 2 415.46 379.62 11.54 o 3 10 2 109.71 116.10 3.79 o 4 10 2 30.72 27.93 0.98 o 5 10 2 61.25 70.26 2.28 o -4 11 2 24.20 25.62 1.17 o -3 11 2 3.08 5.02 0.41 o -2 11 2 63.39 55.65 1.54 o -1 11 2 3.69 4.18 0.35 o 0 11 2 432.38 421.59 9.11 o 1 11 2 3.58 4.64 0.37 o 2 11 2 63.14 53.79 1.87 o 3 11 2 2.87 4.81 0.40 o 4 11 2 24.20 24.91 1.04 o -3 12 2 88.79 87.00 5.15 o -2 12 2 5.86 5.50 0.59 o -1 12 2 50.97 52.92 1.13 o 0 12 2 34.42 31.35 1.20 o 1 12 2 50.35 51.12 2.30 o 2 12 2 5.47 4.39 0.53 o 3 12 2 88.75 85.84 5.66 o -1 13 2 11.69 9.97 0.80 o 0 13 2 72.12 67.59 2.14 o 1 13 2 11.98 11.63 0.92 o 1 0 3 17.51 22.44 0.58 o 2 0 3 1585.16 1290.21 832.78 o 3 0 3 252.28 288.64 6.88 o 4 0 3 379.96 369.06 7.70 o 5 0 3 26.42 22.32 0.68 o 6 0 3 270.19 239.94 3.80 o 7 0 3 59.85 54.13 1.10 o -7 1 3 13.00 13.90 0.46 o -6 1 3 39.50 40.34 1.12 o -5 1 3 182.89 179.23 4.70 o -4 1 3 1109.66 1098.51 16.62 o -3 1 3 424.06 413.90 2.94 o -2 1 3 3001.90 2865.37 19.21 o -1 1 3 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