#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/75/2217518.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_2217518_Fobs loop_ _publ_author_name 'Carvalho, Paulo B.' 'Liu, Bo' 'Wu, Yunshan' 'Williamson, John S.' 'Avery, Mitchell A.' _publ_section_title ; 7\b-Hydroxyartemisinin ; _journal_coeditor_code HB2682 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o395 _journal_page_last o396 _journal_volume 64 _journal_year 2008 _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 6.3047 _cell_length_b 9.1266 _cell_length_c 24.5309 _exptl_crystal_F_000 640.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file hb2682Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 7_Hydroxyartemisinin_0m in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 102.51 _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 2 0 0 10508.52 9156.54 164.22 o 4 0 0 292.93 286.12 5.06 o 6 0 0 10.81 11.16 0.69 o 1 1 0 9944.72 9189.73 255.65 o 2 1 0 5198.14 5135.28 67.72 o 3 1 0 866.61 946.74 12.63 o 4 1 0 339.42 323.44 4.19 o 5 1 0 18.57 18.45 0.69 o 6 1 0 0.56 1.62 0.32 o 7 1 0 22.98 16.67 0.50 o 0 2 0 516.30 444.23 18.32 o 1 2 0 138.51 154.87 2.72 o 3 2 0 2.67 2.34 0.53 o 4 2 0 19.88 21.49 1.16 o 5 2 0 347.40 351.61 4.12 o 6 2 0 74.75 65.16 1.05 o 7 2 0 47.89 44.65 0.76 o 1 3 0 348.75 358.59 7.99 o 2 3 0 1350.62 1452.42 26.82 o 3 3 0 582.89 591.72 17.42 o 4 3 0 481.32 479.40 8.63 o 5 3 0 372.18 328.95 2.64 o 6 3 0 405.67 399.16 3.36 o 7 3 0 312.07 332.35 3.33 o 0 4 0 77.72 86.05 3.28 o 1 4 0 3612.05 3758.50 54.52 o 2 4 0 83.78 105.86 2.87 o 3 4 0 72.28 78.21 1.79 o 4 4 0 190.39 194.42 2.92 o 5 4 0 915.60 855.79 5.99 o 6 4 0 123.62 125.39 1.35 o 1 5 0 54.24 43.66 1.34 o 2 5 0 27.61 38.25 1.65 o 3 5 0 7.71 10.91 1.50 o 4 5 0 56.50 59.52 1.23 o 5 5 0 116.19 109.76 1.08 o 6 5 0 18.31 21.61 0.67 o 0 6 0 2085.04 2153.92 54.09 o 1 6 0 36.61 43.55 1.87 o 2 6 0 421.73 411.41 6.99 o 3 6 0 3.88 3.25 0.65 o 4 6 0 27.67 35.20 0.83 o 5 6 0 228.12 245.01 2.51 o 6 6 0 56.10 48.49 0.77 o 1 7 0 317.65 311.53 11.77 o 2 7 0 51.66 43.64 1.06 o 3 7 0 42.96 48.21 0.95 o 4 7 0 2.37 1.39 0.30 o 5 7 0 43.76 39.75 0.72 o 0 8 0 184.98 187.24 2.51 o 1 8 0 242.29 220.02 2.26 o 2 8 0 50.63 39.39 1.00 o 3 8 0 2.47 1.40 0.35 o 4 8 0 42.99 41.77 1.26 o 5 8 0 25.12 27.21 0.94 o 1 9 0 3.52 3.48 0.30 o 2 9 0 21.41 20.66 0.53 o 3 9 0 37.55 40.16 1.19 o 4 9 0 123.44 142.84 1.98 o 0 10 0 21.18 22.69 0.87 o 1 10 0 8.63 10.06 0.49 o 2 10 0 77.38 77.57 1.17 o 1 0 1 6.29 4.96 0.30 o 2 0 1 46.68 79.32 1.37 o 3 0 1 1368.33 1390.56 16.58 o 4 0 1 6.09 12.60 0.49 o 5 0 1 110.31 121.52 1.89 o 6 0 1 11.66 9.89 0.37 o 7 0 1 4.22 2.97 0.25 o -7 1 1 120.57 124.32 1.48 o -6 1 1 6.16 4.53 0.45 o -5 1 1 278.04 272.31 3.56 o -4 1 1 117.69 121.36 1.83 o -3 1 1 122.42 134.00 2.76 o -2 1 1 64.96 77.11 1.50 o -1 1 1 989.80 991.41 28.19 o 0 1 1 48.79 38.73 1.61 o 1 1 1 985.37 995.76 17.41 o 2 1 1 64.56 76.14 1.74 o 3 1 1 125.99 133.80 2.92 o 4 1 1 116.61 118.54 1.85 o 5 1 1 274.56 278.59 3.57 o 6 1 1 7.35 5.08 0.33 o 7 1 1 117.84 118.64 1.47 o -7 2 1 50.41 47.24 0.78 o -6 2 1 44.75 39.34 1.13 o -5 2 1 707.48 711.57 6.39 o -4 2 1 374.51 411.61 5.17 o -3 2 1 720.44 754.43 13.02 o -2 2 1 1353.51 1456.46 32.54 o -1 2 1 1642.86 1668.38 26.45 o 0 2 1 935.21 925.17 17.58 o 1 2 1 1633.26 1609.99 26.46 o 2 2 1 1356.82 1441.48 44.82 o 3 2 1 722.39 747.06 10.12 o 4 2 1 371.07 396.49 5.18 o 5 2 1 715.07 716.09 6.90 o 6 2 1 43.80 38.25 0.65 o 7 2 1 50.47 46.99 0.78 o -7 3 1 23.94 21.43 0.47 o -6 3 1 10.31 8.49 0.38 o -5 3 1 38.50 39.65 0.65 o -4 3 1 682.55 686.67 16.93 o -3 3 1 166.95 177.23 6.34 o -2 3 1 1140.67 1337.91 24.91 o -1 3 1 1042.87 1096.46 15.25 o 0 3 1 18.96 13.55 0.78 o 1 3 1 1034.94 1101.66 27.05 o 2 3 1 1143.90 1353.20 51.44 o 3 3 1 168.08 179.88 3.49 o 4 3 1 686.48 679.58 18.77 o 5 3 1 40.02 39.13 0.63 o 6 3 1 10.84 8.87 0.39 o 7 3 1 23.65 21.51 0.47 o -6 4 1 90.95 92.69 1.09 o -5 4 1 127.72 125.89 1.16 o -4 4 1 77.96 80.17 1.58 o -3 4 1 469.40 448.66 13.98 o -2 4 1 592.70 657.57 12.71 o -1 4 1 508.63 542.60 16.82 o 0 4 1 935.58 1008.83 15.17 o 1 4 1 509.06 550.54 8.61 o 2 4 1 593.14 644.96 9.42 o 3 4 1 471.99 457.60 8.14 o 4 4 1 77.02 79.52 1.56 o 5 4 1 129.45 127.16 1.27 o 6 4 1 90.24 91.51 1.11 o -6 5 1 1.92 1.93 0.32 o -5 5 1 225.75 216.00 1.85 o -4 5 1 751.76 694.63 5.42 o -3 5 1 123.25 128.42 5.43 o -2 5 1 47.06 64.83 2.34 o -1 5 1 787.35 805.58 14.93 o 0 5 1 523.26 585.34 11.19 o 1 5 1 782.11 799.80 14.49 o 2 5 1 45.78 60.91 2.19 o 3 5 1 121.27 137.18 2.97 o 4 5 1 751.42 694.89 5.75 o 5 5 1 226.15 215.64 1.85 o 6 5 1 2.16 1.67 0.32 o -6 6 1 17.18 23.67 0.57 o -5 6 1 630.53 624.62 5.06 o -4 6 1 128.65 117.74 1.56 o -3 6 1 134.49 128.34 2.18 o -2 6 1 102.05 93.99 2.90 o -1 6 1 638.20 661.71 12.75 o 0 6 1 103.96 106.20 3.11 o 1 6 1 641.41 654.88 12.79 o 2 6 1 103.32 94.05 3.02 o 3 6 1 132.32 132.15 2.49 o 4 6 1 129.37 116.12 1.58 o 5 6 1 628.37 626.28 5.42 o 6 6 1 16.47 22.23 0.59 o -5 7 1 47.14 53.33 0.88 o -4 7 1 122.36 122.87 1.49 o -3 7 1 115.99 108.83 1.78 o -2 7 1 198.62 191.74 2.37 o -1 7 1 57.83 52.51 2.90 o 0 7 1 20.06 24.07 1.67 o 1 7 1 59.59 50.04 2.18 o 2 7 1 197.63 195.67 2.62 o 3 7 1 116.60 110.02 1.80 o 4 7 1 123.15 128.62 1.61 o 5 7 1 50.01 56.44 0.87 o -5 8 1 2.66 3.11 0.44 o -4 8 1 17.90 16.68 0.78 o -3 8 1 257.55 224.49 2.75 o -2 8 1 21.34 22.56 0.64 o -1 8 1 924.15 867.55 6.49 o 0 8 1 191.03 176.96 1.70 o 1 8 1 918.02 868.52 7.43 o 2 8 1 21.79 24.39 0.65 o 3 8 1 256.90 227.05 2.60 o 4 8 1 18.44 17.51 0.57 o 5 8 1 3.17 3.39 0.46 o -4 9 1 169.48 188.73 2.72 o -3 9 1 213.62 206.46 5.46 o -2 9 1 213.16 208.62 2.01 o -1 9 1 495.07 454.69 3.39 o 0 9 1 719.63 701.25 6.36 o 1 9 1 499.18 454.75 3.76 o 2 9 1 215.33 210.03 2.01 o 3 9 1 213.34 203.26 3.25 o 4 9 1 168.29 183.31 3.68 o -2 10 1 117.55 110.78 3.35 o -1 10 1 110.73 124.15 1.45 o 0 10 1 117.50 118.15 1.34 o 1 10 1 111.62 122.92 1.44 o 2 10 1 115.96 111.70 2.41 o 0 0 2 1430.04 1148.97 79.35 o 1 0 2 5279.10 6208.56 137.07 o 2 0 2 446.84 415.96 5.81 o 3 0 2 1428.06 1435.08 16.01 o 4 0 2 8.28 6.47 0.40 o 5 0 2 73.80 67.20 1.28 o 6 0 2 208.24 192.12 1.94 o 7 0 2 14.69 15.33 0.49 o -7 1 2 62.88 68.42 1.01 o -6 1 2 72.93 66.99 0.92 o -5 1 2 360.45 340.99 4.28 o -4 1 2 6.35 8.22 0.40 o -3 1 2 1173.99 1305.57 21.74 o -2 1 2 7802.10 7490.33 104.59 o -1 1 2 7855.95 7579.07 165.79 o 1 1 2 7835.93 7473.03 129.62 o 2 1 2 7793.92 7434.11 168.73 o 3 1 2 1170.14 1272.34 14.38 o 4 1 2 6.60 7.62 0.65 o 5 1 2 359.81 340.51 4.33 o 6 1 2 71.09 65.38 0.97 o 7 1 2 63.79 69.25 0.91 o -7 2 2 66.70 69.72 0.99 o -6 2 2 4.99 7.09 0.37 o -5 2 2 662.81 601.92 5.88 o -4 2 2 784.64 788.81 11.54 o -3 2 2 905.86 1000.67 17.03 o -2 2 2 451.30 458.99 11.14 o -1 2 2 4143.70 4085.49 56.28 o 0 2 2 5146.75 4949.11 94.50 o 1 2 2 4136.20 4100.64 59.12 o 2 2 2 452.00 467.98 10.75 o 3 2 2 908.38 987.79 12.90 o 4 2 2 785.73 794.87 9.70 o 5 2 2 664.34 595.59 5.26 o 6 2 2 4.70 7.10 0.32 o 7 2 2 67.30 71.39 0.99 o -7 3 2 65.06 71.03 1.33 o -6 3 2 212.55 210.75 2.02 o -5 3 2 993.70 965.93 6.72 o -4 3 2 680.37 676.52 13.75 o -3 3 2 416.92 414.76 12.59 o -2 3 2 1754.28 1927.34 35.53 o -1 3 2 2396.35 2538.87 32.00 o 0 3 2 697.45 695.59 7.46 o 1 3 2 2399.70 2514.50 34.59 o 2 3 2 1764.66 1954.25 35.60 o 3 3 2 413.53 410.17 7.36 o 4 3 2 691.33 673.89 11.89 o 5 3 2 992.67 975.41 6.47 o 6 3 2 214.46 215.84 2.05 o 7 3 2 64.13 67.76 1.25 o -6 4 2 20.61 19.04 0.47 o -5 4 2 213.33 202.07 1.57 o -4 4 2 793.75 739.30 11.07 o -3 4 2 96.04 105.21 4.45 o -2 4 2 2047.77 2101.77 38.14 o -1 4 2 814.37 929.18 11.95 o 0 4 2 1220.46 1289.72 19.24 o 1 4 2 818.38 914.45 20.64 o 2 4 2 2047.63 2064.86 48.70 o 3 4 2 95.24 105.34 2.35 o 4 4 2 790.25 760.72 21.83 o 5 4 2 216.18 203.48 1.80 o 6 4 2 20.46 18.76 0.48 o -6 5 2 267.93 284.95 2.73 o -5 5 2 54.81 59.02 0.77 o -4 5 2 49.72 43.41 0.91 o -3 5 2 531.54 461.51 14.79 o -2 5 2 556.44 570.46 11.40 o -1 5 2 193.10 217.49 4.88 o 0 5 2 843.29 845.06 26.26 o 1 5 2 191.91 217.82 4.07 o 2 5 2 551.57 556.73 11.43 o 3 5 2 530.09 487.32 14.54 o 4 5 2 51.26 45.39 0.85 o 5 5 2 52.88 57.77 0.88 o 6 5 2 270.00 287.06 3.02 o -6 6 2 55.81 61.14 1.04 o -5 6 2 79.26 89.88 1.11 o -4 6 2 536.06 517.91 4.19 o -3 6 2 1.33 3.11 1.35 o -2 6 2 55.23 66.12 2.38 o -1 6 2 123.23 118.64 3.33 o 0 6 2 1522.25 1526.38 27.58 o 1 6 2 124.56 117.88 6.01 o 2 6 2 56.51 64.52 2.42 o 3 6 2 1.29 1.63 0.55 o 4 6 2 534.25 511.07 4.69 o 5 6 2 80.46 88.88 1.27 o 6 6 2 53.97 62.49 1.05 o -5 7 2 139.99 138.05 1.42 o -4 7 2 82.39 73.33 1.06 o -3 7 2 24.74 27.85 0.70 o -2 7 2 65.99 65.38 1.72 o -1 7 2 296.06 287.58 6.69 o 0 7 2 271.23 282.09 6.53 o 1 7 2 294.94 294.86 4.56 o 2 7 2 66.95 68.14 1.34 o 3 7 2 25.18 30.55 1.50 o 4 7 2 81.71 69.72 1.13 o 5 7 2 138.98 138.26 1.56 o -5 8 2 12.09 13.89 1.03 o -4 8 2 26.21 27.29 0.74 o -3 8 2 30.38 33.15 0.83 o -2 8 2 164.52 143.62 1.64 o -1 8 2 169.47 164.00 1.62 o 0 8 2 313.22 302.56 2.62 o 1 8 2 169.76 165.29 1.83 o 2 8 2 167.72 147.75 1.55 o 3 8 2 30.69 33.79 1.18 o 4 8 2 25.84 27.11 0.70 o 5 8 2 12.09 14.08 1.30 o -4 9 2 37.91 42.92 1.07 o -3 9 2 45.63 43.90 0.94 o -2 9 2 16.48 16.96 0.52 o -1 9 2 151.74 145.98 1.45 o 0 9 2 146.32 154.16 2.27 o 1 9 2 154.66 147.05 1.59 o 2 9 2 16.62 18.43 0.53 o 3 9 2 46.16 44.08 1.30 o 4 9 2 37.61 42.90 1.13 o -2 10 2 49.81 55.55 1.27 o -1 10 2 15.47 15.56 0.54 o 0 10 2 71.44 69.83 0.86 o 1 10 2 15.55 15.29 0.56 o 2 10 2 50.90 55.36 0.96 o 1 0 3 3312.71 2909.29 62.77 o 2 0 3 307.26 342.92 5.77 o 3 0 3 854.73 840.75 12.65 o 4 0 3 25.42 28.99 0.71 o 5 0 3 343.18 333.95 4.20 o 6 0 3 307.90 313.89 3.07 o 7 0 3 6.57 4.56 0.33 o -7 1 3 65.75 78.25 1.04 o -6 1 3 286.13 266.09 2.71 o -5 1 3 104.44 106.21 3.23 o -4 1 3 336.39 320.01 4.13 o -3 1 3 253.32 262.14 4.86 o -2 1 3 68.19 95.12 2.45 o -1 1 3 5206.20 4766.96 72.88 o 0 1 3 79.41 74.75 1.18 o 1 1 3 5235.72 5011.66 97.38 o 2 1 3 68.78 98.58 1.79 o 3 1 3 255.27 258.72 3.22 o 4 1 3 337.82 323.94 4.65 o 5 1 3 105.05 109.03 2.17 o 6 1 3 288.27 267.77 2.33 o 7 1 3 66.24 78.73 1.22 o -7 2 3 343.41 336.73 4.02 o -6 2 3 49.07 56.30 0.88 o -5 2 3 249.45 246.78 3.06 o -4 2 3 323.55 274.51 4.40 o -3 2 3 319.80 308.10 9.91 o -2 2 3 893.67 903.84 24.68 o -1 2 3 1641.22 1642.83 24.74 o 0 2 3 799.66 763.70 10.20 o 1 2 3 1638.72 1632.78 24.05 o 2 2 3 898.36 882.67 12.83 o 3 2 3 320.99 320.10 4.28 o 4 2 3 325.07 277.66 3.75 o 5 2 3 246.41 239.78 2.59 o 6 2 3 49.50 54.59 0.76 o 7 2 3 340.66 345.02 3.50 o -7 3 3 74.05 73.56 1.39 o -6 3 3 42.29 39.55 0.69 o -5 3 3 89.91 98.29 1.03 o -4 3 3 263.26 253.23 9.05 o -3 3 3 234.78 241.45 8.29 o -2 3 3 1774.76 1937.56 35.30 o -1 3 3 759.71 732.09 13.16 o 0 3 3 73.52 90.22 1.30 o 1 3 3 764.86 744.59 9.35 o 2 3 3 1771.19 1918.53 26.71 o 3 3 3 232.93 253.93 3.52 o 4 3 3 262.32 268.67 4.48 o 5 3 3 88.12 94.71 1.03 o 6 3 3 43.30 39.95 0.71 o 7 3 3 73.94 75.43 1.70 o -6 4 3 1.73 2.21 0.38 o -5 4 3 155.17 148.42 1.36 o -4 4 3 83.79 87.91 2.07 o -3 4 3 16.14 15.60 1.51 o -2 4 3 3711.01 4047.55 71.19 o -1 4 3 548.95 554.89 7.42 o 0 4 3 90.01 104.21 2.16 o 1 4 3 554.97 551.94 8.73 o 2 4 3 3708.35 3858.09 53.96 o 3 4 3 15.23 14.89 0.72 o 4 4 3 85.92 93.15 1.92 o 5 4 3 157.31 148.25 1.43 o 6 4 3 1.49 1.75 0.32 o -6 5 3 235.32 251.87 3.15 o -5 5 3 328.59 328.91 2.40 o -4 5 3 349.93 352.98 2.83 o -3 5 3 33.95 33.27 1.29 o -2 5 3 607.94 661.42 13.23 o -1 5 3 606.24 615.41 11.96 o 0 5 3 904.51 902.19 17.95 o 1 5 3 607.90 642.06 10.10 o 2 5 3 605.37 671.57 13.36 o 3 5 3 35.33 31.87 2.38 o 4 5 3 352.05 348.35 3.12 o 5 5 3 324.28 316.68 2.97 o 6 5 3 239.15 258.95 2.77 o -6 6 3 3.73 3.31 0.30 o -5 6 3 258.12 250.70 2.25 o -4 6 3 69.04 69.83 1.03 o -3 6 3 38.03 36.92 1.08 o -2 6 3 63.95 56.23 2.22 o -1 6 3 0.87 1.08 1.03 o 0 6 3 87.85 73.50 3.55 o 1 6 3 0.70 1.71 2.13 o 2 6 3 63.30 58.31 2.30 o 3 6 3 37.45 39.03 2.24 o 4 6 3 69.36 69.38 1.16 o 5 6 3 257.98 251.29 2.56 o 6 6 3 3.26 3.21 0.31 o -5 7 3 65.78 62.66 1.02 o -4 7 3 386.67 341.24 3.08 o -3 7 3 61.45 49.51 0.84 o -2 7 3 113.41 115.62 2.01 o -1 7 3 99.81 98.32 4.47 o 0 7 3 3.00 8.04 1.08 o 1 7 3 100.27 92.78 2.08 o 2 7 3 113.03 108.90 1.81 o 3 7 3 61.99 49.30 1.03 o 4 7 3 385.69 343.86 3.31 o 5 7 3 66.89 64.02 0.95 o -5 8 3 27.30 28.18 1.59 o -4 8 3 49.58 58.70 1.04 o -3 8 3 38.71 28.19 0.77 o -2 8 3 70.47 74.38 1.08 o -1 8 3 376.19 348.49 2.86 o 0 8 3 84.89 86.00 1.10 o 1 8 3 374.73 345.23 3.11 o 2 8 3 72.55 75.77 0.91 o 3 8 3 37.86 27.63 0.93 o 4 8 3 47.47 54.48 1.03 o -4 9 3 30.99 29.71 0.72 o -3 9 3 113.77 125.11 1.42 o -2 9 3 195.73 193.14 1.89 o -1 9 3 157.08 163.14 1.62 o 0 9 3 992.91 958.24 7.75 o 1 9 3 155.85 161.97 2.07 o 2 9 3 193.26 191.45 2.00 o 3 9 3 112.72 120.70 2.26 o 4 9 3 30.50 31.66 0.95 o -2 10 3 360.24 385.70 5.13 o -1 10 3 78.21 83.89 0.97 o 0 10 3 139.37 134.34 1.38 o 1 10 3 78.32 84.33 1.23 o 2 10 3 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