#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/67/2206736.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_2206736_Fobs loop_ _publ_author_name 'Zhang, Wen' 'Yao, Guang-Min' 'Guo, Yue-Wei' _publ_section_title ; (3S*,16S*,20R*,22R*,24S*)-3,22,25-Trihydroxy-16,24:20,24-diepoxycholest-5-en-3-yl acetate methanol solvate ; _journal_coeditor_code LH6462 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2884 _journal_page_last o2886 _journal_volume 61 _journal_year 2005 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 105.314 _cell_angle_gamma 90.000 _cell_length_a 8.6596 _cell_length_b 22.2473 _cell_length_c 15.8908 _exptl_crystal_F_000 1136.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file lh6462Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cd23213 in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 348.92 _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+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 1 0 0 806.70 790.35 49.24 o 2 0 0 2172.97 2049.53 95.29 o 3 0 0 906.19 980.99 84.61 o 4 0 0 982.72 1154.38 112.43 o 5 0 0 4.00 13.73 54.92 o 6 0 0 253.56 256.20 88.53 o 8 0 0 92.19 74.07 77.32 o 9 0 0 29.39 -14.45 58.17 o 1 1 0 8422.31 8003.38 853.88 o 2 1 0 3498.38 2237.27 1951.91 o 3 1 0 245.55 290.25 52.76 o 4 1 0 1836.00 2212.82 109.41 o 5 1 0 288.03 400.24 65.27 o 6 1 0 64.64 60.32 41.37 o 7 1 0 197.42 211.02 52.19 o 8 1 0 64.98 26.83 38.69 o 9 1 0 41.33 2.14 44.70 o 10 1 0 19.59 -14.82 72.99 o 1 2 0 5323.39 4848.72 339.92 o 2 2 0 7246.85 6357.56 700.32 o 3 2 0 2400.36 1928.58 688.76 o 4 2 0 111.59 130.24 91.69 o 5 2 0 929.91 786.61 242.22 o 6 2 0 527.78 427.82 58.43 o 7 2 0 389.83 339.21 55.90 o 8 2 0 4.49 19.21 41.04 o 9 2 0 22.92 59.98 63.60 o 10 2 0 1.89 -20.59 68.65 o 1 3 0 7735.99 7039.20 277.78 o 2 3 0 1229.12 1299.55 171.82 o 3 3 0 593.13 662.58 91.27 o 4 3 0 2280.58 2590.60 281.86 o 5 3 0 601.80 641.48 65.20 o 6 3 0 96.56 93.60 37.24 o 7 3 0 238.71 190.96 55.63 o 8 3 0 40.52 8.02 44.83 o 10 3 0 2.45 -57.81 74.07 o 0 4 0 121742.59 127991.12 5281.16 o 1 4 0 4803.58 4238.21 246.51 o 2 4 0 51.99 56.66 17.72 o 3 4 0 1489.80 1695.29 199.19 o 4 4 0 662.65 746.76 87.13 o 5 4 0 1329.91 1354.27 90.56 o 6 4 0 339.28 314.70 52.36 o 7 4 0 103.45 77.30 51.55 o 8 4 0 77.95 74.65 64.49 o 10 4 0 3.91 -60.70 71.54 o 1 5 0 478.79 520.15 24.83 o 2 5 0 1060.06 1165.77 111.55 o 3 5 0 987.99 1057.87 73.28 o 4 5 0 530.60 728.43 86.51 o 5 5 0 464.23 364.03 55.36 o 6 5 0 197.66 209.88 49.40 o 7 5 0 40.52 21.78 43.43 o 8 5 0 80.55 45.53 70.46 o 9 5 0 5.45 74.43 80.21 o 0 6 0 746.52 667.10 34.32 o 1 6 0 1811.42 1647.48 132.60 o 2 6 0 2152.89 2166.42 207.16 o 3 6 0 1775.96 1729.53 159.41 o 4 6 0 96.31 117.51 35.59 o 5 6 0 103.54 142.37 42.44 o 6 6 0 25.69 41.46 41.79 o 7 6 0 79.46 110.09 49.32 o 8 6 0 66.16 102.97 79.13 o 9 6 0 14.51 51.69 59.27 o 1 7 0 2253.51 1565.46 324.00 o 2 7 0 2090.60 2016.84 95.70 o 3 7 0 858.15 980.79 61.63 o 4 7 0 214.64 213.39 38.03 o 5 7 0 105.97 117.95 37.28 o 6 7 0 617.36 715.84 118.54 o 7 7 0 12.72 51.43 38.69 o 8 7 0 31.20 44.85 56.21 o 9 7 0 12.25 22.24 63.94 o 0 8 0 3942.02 3482.35 492.34 o 1 8 0 874.77 636.99 118.60 o 2 8 0 385.40 440.42 35.95 o 3 8 0 839.45 1027.95 84.06 o 4 8 0 607.02 701.93 85.09 o 5 8 0 214.77 284.51 54.60 o 6 8 0 68.25 107.25 40.85 o 7 8 0 61.15 93.33 57.05 o 8 8 0 23.83 67.80 65.12 o 9 8 0 21.16 73.42 68.18 o 1 9 0 619.36 563.79 52.79 o 2 9 0 509.60 617.92 47.84 o 3 9 0 591.52 712.18 66.72 o 4 9 0 81.40 63.18 32.05 o 5 9 0 308.98 306.25 57.00 o 6 9 0 102.48 113.25 44.74 o 7 9 0 115.86 83.58 61.16 o 8 9 0 32.35 43.25 64.58 o 9 9 0 35.15 26.42 70.14 o 0 10 0 49.31 66.64 21.95 o 1 10 0 708.87 697.02 35.60 o 2 10 0 1224.83 1309.38 51.35 o 3 10 0 478.70 535.87 57.12 o 4 10 0 260.67 367.09 63.11 o 5 10 0 88.30 61.04 40.86 o 6 10 0 266.31 241.26 75.42 o 7 10 0 17.62 23.47 58.19 o 8 10 0 118.04 76.52 69.54 o 9 10 0 39.20 15.75 80.40 o 1 11 0 963.35 916.50 53.21 o 2 11 0 107.74 130.04 26.24 o 3 11 0 369.31 548.60 55.43 o 4 11 0 178.84 170.70 45.79 o 5 11 0 102.04 97.16 46.40 o 6 11 0 510.02 489.70 106.43 o 7 11 0 175.27 116.57 71.61 o 8 11 0 144.25 88.86 82.24 o 9 11 0 30.94 33.12 98.83 o 0 12 0 28.96 36.60 22.34 o 1 12 0 116.36 137.42 20.29 o 2 12 0 104.71 119.16 25.12 o 3 12 0 43.76 37.94 32.34 o 4 12 0 508.69 463.68 68.66 o 5 12 0 390.48 343.53 97.07 o 6 12 0 138.97 179.39 107.13 o 7 12 0 46.84 -14.50 79.65 o 8 12 0 24.03 -55.80 76.68 o 9 12 0 1.23 -63.01 95.39 o 1 13 0 340.64 337.93 41.23 o 2 13 0 257.69 293.12 34.59 o 3 13 0 73.42 81.52 31.21 o 4 13 0 463.45 450.04 67.81 o 5 13 0 44.45 -6.58 90.87 o 6 13 0 47.91 -8.79 66.89 o 7 13 0 68.10 41.04 77.42 o 8 13 0 9.31 -27.62 87.33 o 0 14 0 567.56 606.90 116.00 o 1 14 0 152.48 157.94 22.08 o 2 14 0 75.99 80.63 24.13 o 3 14 0 540.96 643.10 62.84 o 4 14 0 256.07 289.45 66.71 o 5 14 0 68.50 45.34 50.90 o 6 14 0 41.84 6.69 72.57 o 7 14 0 12.47 64.78 77.93 o 8 14 0 73.48 96.29 88.75 o 1 15 0 2.58 1.85 14.46 o 2 15 0 111.62 99.29 23.12 o 3 15 0 185.85 320.22 59.99 o 4 15 0 268.98 231.65 77.50 o 5 15 0 272.28 462.08 120.90 o 6 15 0 214.48 155.79 86.03 o 7 15 0 30.78 -22.70 79.33 o 8 15 0 9.02 -33.28 101.23 o 0 16 0 500.27 428.06 111.80 o 1 16 0 0.17 8.82 15.57 o 2 16 0 134.11 151.35 27.04 o 3 16 0 337.64 394.19 62.80 o 4 16 0 37.70 41.74 60.82 o 5 16 0 58.06 117.11 86.98 o 6 16 0 16.29 33.89 96.31 o 7 16 0 5.98 56.46 96.83 o 8 16 0 36.92 39.76 111.65 o 1 17 0 19.20 27.04 14.48 o 2 17 0 108.24 69.68 30.94 o 3 17 0 55.94 85.09 48.07 o 4 17 0 60.75 95.55 77.13 o 5 17 0 13.47 78.31 85.81 o 6 17 0 5.92 14.68 81.14 o 7 17 0 34.75 46.61 113.26 o 0 18 0 650.76 468.63 173.12 o 1 18 0 49.46 37.42 14.56 o 2 18 0 70.11 75.27 36.41 o 3 18 0 33.84 43.58 52.93 o 4 18 0 5.44 65.16 62.55 o 5 18 0 78.98 54.58 90.03 o 6 18 0 9.43 8.68 84.80 o 7 18 0 1.72 -32.84 96.57 o 1 19 0 201.96 205.26 71.61 o 2 19 0 25.70 72.30 39.43 o 3 19 0 68.66 70.69 55.86 o 4 19 0 30.54 -5.20 65.68 o 5 19 0 23.30 7.79 83.39 o 6 19 0 25.38 -60.57 109.94 o 7 19 0 11.37 38.33 116.23 o 0 20 0 5.50 15.23 18.05 o 1 20 0 61.12 45.91 15.35 o 2 20 0 179.40 186.25 50.18 o 3 20 0 10.15 7.77 63.20 o 4 20 0 5.55 46.82 75.70 o 5 20 0 6.82 -18.63 93.88 o 6 20 0 18.93 39.09 107.73 o 1 21 0 60.69 68.58 34.02 o 2 21 0 8.74 7.55 38.46 o 3 21 0 24.88 9.94 68.03 o 4 21 0 3.41 -16.73 67.75 o 5 21 0 0.89 21.05 96.00 o 6 21 0 1.27 3.46 111.96 o 0 22 0 27.86 20.38 18.32 o 1 22 0 70.17 92.47 34.59 o 2 22 0 83.40 105.66 53.36 o 3 22 0 5.22 52.02 70.82 o 4 22 0 26.62 -3.34 92.16 o 5 22 0 12.36 52.16 101.90 o 1 23 0 9.32 26.88 35.46 o 2 23 0 19.14 -1.49 43.92 o 3 23 0 10.27 32.73 74.65 o 4 23 0 6.61 -23.68 88.62 o 5 23 0 18.58 21.47 113.88 o 1 24 0 7.82 2.24 29.53 o 2 24 0 12.92 18.82 61.27 o 3 24 0 12.00 0.33 92.54 o 4 24 0 3.97 14.76 86.60 o 1 25 0 4.65 11.82 32.28 o 2 25 0 4.73 -9.38 60.15 o 3 25 0 20.11 17.01 91.56 o 1 26 0 13.13 27.82 32.88 o 2 26 0 25.70 69.01 93.94 o -9 0 1 27.97 19.15 59.98 o -8 0 1 216.90 174.52 109.85 o -7 0 1 56.18 93.94 93.94 o -6 0 1 222.54 264.86 87.09 o -5 0 1 1084.82 1246.14 146.05 o -4 0 1 2061.51 2358.58 157.74 o -3 0 1 1787.06 2144.82 142.94 o -2 0 1 250.27 492.63 74.46 o -1 0 1 1502.38 1097.41 236.65 o 1 0 1 24886.93 27922.68 309.58 o 2 0 1 275.17 310.46 47.71 o 3 0 1 81.29 56.00 37.94 o 4 0 1 329.89 277.54 56.74 o 5 0 1 602.40 564.54 99.75 o 6 0 1 155.87 149.23 67.21 o 7 0 1 185.28 183.87 56.13 o 8 0 1 7.40 19.51 65.39 o 9 0 1 1.25 57.81 72.99 o -8 1 1 29.31 3.98 49.86 o -7 1 1 239.89 178.26 64.04 o -6 1 1 135.72 132.71 63.43 o -5 1 1 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