#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/88/2218879.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_2218879_Fobs loop_ _publ_author_name 'Yan, Lin' 'Liu, Feng-Wu' 'Liu, Hong-Min' _publ_section_title ; 1-(2,3-Di-O-acetyl-4-chloro-4-deoxy-6-O-tosyl-\b-D-galactopyranosyl)propan-2-one methanol 0.25-solvate ; _journal_coeditor_code BH2169 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1558 _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 7.3300 _cell_length_b 14.6077 _cell_length_c 22.3293 _exptl_crystal_F_000 1018.00 _reflns_d_resolution_high 0.8331 _[local]_cod_data_source_file bh2169Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p212121 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 183.57 _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 33697.38 26281.49 1676.51 o 4 0 0 16.99 24.67 8.22 o 6 0 0 789.02 823.35 23.64 o 8 0 0 16.15 18.50 15.42 o 1 1 0 33.93 27.26 3.08 o 2 1 0 561.02 489.43 17.99 o 3 1 0 493.03 515.78 16.45 o 4 1 0 3287.14 3796.00 131.57 o 5 1 0 391.93 470.86 22.10 o 7 1 0 228.03 246.13 13.88 o 8 1 0 85.55 71.93 17.97 o 0 2 0 9803.89 8625.15 38.03 o 1 2 0 7994.95 7964.07 545.82 o 2 2 0 2725.98 2679.23 37.00 o 3 2 0 889.22 931.45 15.42 o 4 2 0 2275.44 2645.36 74.01 o 5 2 0 100.85 125.90 7.01 o 6 2 0 757.42 775.65 16.30 o 7 2 0 10.61 29.08 12.33 o 8 2 0 141.25 106.63 18.73 o 1 3 0 440.73 369.82 21.07 o 2 3 0 7354.91 7152.39 172.17 o 3 3 0 1250.08 1333.59 58.59 o 4 3 0 1300.56 1377.06 175.26 o 5 3 0 164.01 198.39 6.00 o 6 3 0 72.50 70.36 9.12 o 7 3 0 233.96 233.47 8.78 o 8 3 0 78.83 76.80 10.08 o 0 4 0 17816.03 16189.51 102.79 o 1 4 0 846.68 763.79 44.71 o 2 4 0 945.66 924.75 5.98 o 3 4 0 2483.47 2791.32 53.45 o 4 4 0 37.20 37.00 10.28 o 5 4 0 145.47 122.68 10.28 o 6 4 0 50.57 48.67 10.10 o 7 4 0 65.33 60.12 7.80 o 8 4 0 2.59 26.73 15.42 o 1 5 0 1094.17 1019.68 51.40 o 2 5 0 2656.43 2463.45 34.95 o 3 5 0 872.34 787.32 37.52 o 4 5 0 272.25 250.29 26.21 o 5 5 0 184.44 173.32 4.80 o 6 5 0 100.60 95.99 15.56 o 7 5 0 3.72 47.39 46.77 o 8 5 0 55.17 35.55 13.46 o 0 6 0 247.75 201.47 20.56 o 1 6 0 1280.95 1473.89 92.51 o 2 6 0 44.12 35.70 8.22 o 3 6 0 908.30 818.36 48.83 o 4 6 0 163.94 187.16 21.59 o 5 6 0 1.33 14.39 10.28 o 6 6 0 3.65 20.02 9.25 o 7 6 0 37.56 82.06 25.70 o 8 6 0 9.57 12.48 9.25 o 1 7 0 2965.74 3311.80 100.22 o 3 7 0 871.95 768.15 19.53 o 5 7 0 0.57 8.83 22.61 o 6 7 0 135.42 167.84 16.45 o 7 7 0 85.88 74.89 6.99 o 8 7 0 19.04 21.59 8.22 o 0 8 0 1042.34 949.78 37.00 o 1 8 0 139.75 186.79 36.49 o 2 8 0 14.06 23.04 14.39 o 3 8 0 2844.80 2693.38 10.28 o 4 8 0 520.03 475.50 22.16 o 5 8 0 3.83 17.33 19.53 o 6 8 0 802.22 757.67 86.86 o 7 8 0 44.39 37.23 34.43 o 1 9 0 1273.64 1347.79 66.81 o 2 9 0 1763.32 1735.41 33.92 o 3 9 0 120.76 94.70 17.04 o 4 9 0 261.34 247.05 18.86 o 5 9 0 22.20 38.35 9.65 o 6 9 0 16.32 56.53 31.87 o 7 9 0 5.07 4.11 4.11 o 0 10 0 1126.74 1052.58 13.36 o 1 10 0 127.39 144.34 15.61 o 2 10 0 1680.58 1656.09 25.69 o 3 10 0 2706.30 2544.33 29.07 o 4 10 0 223.46 205.28 23.64 o 5 10 0 837.16 735.97 38.03 o 6 10 0 31.96 12.33 13.36 o 1 11 0 117.73 72.44 20.56 o 2 11 0 154.12 141.80 11.50 o 3 11 0 613.98 583.58 18.30 o 4 11 0 226.24 223.66 20.04 o 5 11 0 415.27 431.34 20.70 o 6 11 0 6.11 12.33 6.17 o 0 12 0 616.28 553.01 28.78 o 1 12 0 134.97 128.72 25.70 o 2 12 0 826.99 843.69 23.64 o 3 12 0 14.61 13.36 29.81 o 4 12 0 95.05 137.03 19.53 o 5 12 0 17.91 46.44 44.71 o 6 12 0 0.25 41.12 26.73 o 1 13 0 112.41 117.18 15.42 o 2 13 0 121.28 127.66 9.91 o 3 13 0 145.79 154.06 43.69 o 4 13 0 23.83 76.07 26.73 o 5 13 0 2.54 46.26 24.67 o 0 14 0 27.49 26.73 31.87 o 2 14 0 0.05 31.65 11.59 o 3 14 0 38.65 17.47 15.42 o 4 14 0 25.43 36.77 9.54 o 5 14 0 20.45 35.62 13.68 o 2 15 0 2.80 18.71 18.13 o 3 15 0 8.30 36.08 17.53 o 4 15 0 5.73 18.50 44.20 o 1 16 0 0.08 33.79 25.70 o 2 16 0 36.66 19.02 18.24 o 3 16 0 99.19 86.74 17.99 o 1 17 0 139.50 122.50 28.27 o 2 17 0 36.49 39.06 23.26 o 1 0 1 3083.08 2942.76 414.25 o 2 0 1 25856.51 28199.01 1672.92 o 3 0 1 91.61 106.55 5.29 o 4 0 1 461.04 500.09 16.55 o 5 0 1 197.44 215.96 22.10 o 6 0 1 708.10 726.83 21.59 o 7 0 1 89.27 108.38 12.85 o 8 0 1 43.74 18.18 20.56 o -8 1 1 48.09 80.21 15.21 o -7 1 1 40.65 56.12 23.64 o -6 1 1 371.55 410.92 20.53 o -5 1 1 224.03 211.12 38.03 o -4 1 1 338.50 366.36 19.53 o -3 1 1 1251.63 1324.22 14.90 o -2 1 1 8636.82 8324.90 37.00 o -1 1 1 1664.47 1361.97 15.42 o 0 1 1 41.18 49.09 3.60 o 1 1 1 1668.12 1408.30 15.05 o 2 1 1 8575.29 8916.76 170.63 o 3 1 1 1206.06 1347.11 15.99 o 4 1 1 325.59 375.19 12.91 o 5 1 1 215.93 230.74 17.99 o 6 1 1 361.72 373.98 9.79 o 7 1 1 42.65 61.68 14.54 o 8 1 1 45.75 52.07 24.67 o -8 2 1 31.75 30.84 17.47 o -7 2 1 140.69 182.73 23.64 o -6 2 1 90.88 90.46 13.36 o -5 2 1 180.07 173.58 9.25 o -4 2 1 1395.74 1502.94 14.34 o -3 2 1 1353.55 1286.10 25.18 o -2 2 1 3106.94 2977.77 44.20 o -1 2 1 2646.41 2572.12 19.77 o 0 2 1 5617.95 5481.22 283.19 o 1 2 1 2681.84 2789.53 63.73 o 2 2 1 3120.04 3008.23 11.08 o 3 2 1 1360.70 1372.32 21.45 o 4 2 1 1419.17 1594.46 15.57 o 5 2 1 176.11 170.59 19.02 o 6 2 1 93.19 120.41 10.79 o 7 2 1 139.18 160.17 25.18 o 8 2 1 31.09 39.06 17.47 o -8 3 1 89.90 106.42 19.02 o -7 3 1 13.76 0.00 14.39 o -6 3 1 587.48 631.74 19.46 o -5 3 1 298.59 328.33 17.48 o -4 3 1 773.85 813.83 34.43 o -3 3 1 1767.77 1853.97 61.16 o -2 3 1 2612.97 2326.87 115.13 o -1 3 1 17345.58 16905.41 1044.87 o 0 3 1 12574.10 11592.41 390.09 o 1 3 1 17451.80 15831.06 63.73 o 2 3 1 2645.64 2441.80 85.83 o 3 3 1 1764.46 1892.52 35.46 o 4 3 1 796.89 1000.71 18.17 o 5 3 1 312.01 335.90 22.10 o 6 3 1 582.70 534.76 132.60 o 7 3 1 15.08 43.17 12.33 o 8 3 1 88.06 110.49 14.28 o -8 4 1 36.70 59.63 18.50 o -7 4 1 103.77 84.37 13.36 o -6 4 1 89.92 102.41 7.58 o -5 4 1 935.97 996.18 34.95 o -4 4 1 554.97 534.30 19.02 o -3 4 1 2250.18 2414.67 40.09 o -2 4 1 686.63 671.70 13.36 o -1 4 1 3721.68 3512.11 101.25 o 0 4 1 665.67 691.72 18.50 o 1 4 1 3726.41 3596.29 180.91 o 2 4 1 706.79 748.80 33.41 o 3 4 1 2267.50 2412.27 59.10 o 4 4 1 554.74 559.47 18.11 o 5 4 1 923.59 987.81 35.46 o 6 4 1 83.90 133.31 22.58 o 7 4 1 101.46 84.98 15.95 o 8 4 1 37.56 70.65 25.80 o -8 5 1 80.58 70.64 9.81 o -7 5 1 61.01 63.44 8.22 o -6 5 1 230.74 236.26 13.88 o -5 5 1 1061.74 1062.83 74.01 o -4 5 1 9.72 11.31 7.71 o -3 5 1 2986.05 3107.59 39.57 o -2 5 1 35.68 42.27 5.85 o -1 5 1 2435.86 2168.83 37.52 o 0 5 1 10500.31 10370.63 176.29 o 1 5 1 2413.19 2055.88 17.79 o 2 5 1 32.65 38.03 6.17 o 3 5 1 3033.21 3151.24 74.01 o 4 5 1 10.18 19.19 22.61 o 5 5 1 1050.43 1143.92 18.85 o 6 5 1 231.16 244.31 11.45 o 7 5 1 60.95 80.24 29.81 o 8 5 1 80.75 96.78 13.43 o -8 6 1 37.61 35.87 16.96 o -7 6 1 17.30 16.30 5.73 o -6 6 1 115.98 96.14 17.47 o -5 6 1 424.64 375.02 13.88 o -4 6 1 730.53 705.74 14.15 o -3 6 1 810.10 799.89 20.56 o -2 6 1 1078.36 1056.25 25.16 o -1 6 1 2339.01 2470.66 56.02 o 0 6 1 494.14 535.08 12.29 o 1 6 1 2324.04 2395.90 65.27 o 2 6 1 1106.11 1102.52 9.77 o 3 6 1 803.08 808.80 31.87 o 4 6 1 726.76 656.40 12.85 o 5 6 1 424.52 394.78 14.28 o 6 6 1 117.98 125.95 14.17 o 7 6 1 16.80 28.78 8.22 o 8 6 1 37.96 43.13 13.88 o -7 7 1 35.21 25.70 9.25 o -6 7 1 29.87 6.17 27.75 o -5 7 1 454.31 460.95 32.38 o -4 7 1 508.24 454.39 28.27 o -3 7 1 1495.86 1465.03 19.53 o -2 7 1 230.80 242.73 6.17 o -1 7 1 1231.86 1273.57 12.87 o 0 7 1 418.82 496.11 38.55 o 1 7 1 1209.04 1264.20 32.89 o 2 7 1 236.42 208.81 12.67 o 3 7 1 1520.73 1434.28 26.73 o 4 7 1 514.27 386.92 143.91 o 5 7 1 458.80 440.23 11.98 o 6 7 1 28.15 28.52 8.22 o 7 7 1 34.81 41.10 31.87 o 8 7 1 0.12 19.23 11.36 o -7 8 1 60.36 44.87 7.99 o -6 8 1 54.48 41.47 7.96 o -5 8 1 67.81 45.23 15.20 o -4 8 1 432.06 420.20 16.45 o -3 8 1 306.42 230.97 17.99 o -2 8 1 3.10 21.59 10.28 o -1 8 1 2059.01 2072.60 73.50 o 0 8 1 2415.90 2653.02 52.42 o 1 8 1 2085.01 2163.05 17.58 o 2 8 1 2.40 5.14 17.47 o 3 8 1 307.29 249.10 17.99 o 4 8 1 427.75 431.67 18.50 o 5 8 1 68.05 59.84 11.20 o 6 8 1 53.18 59.03 14.39 o 7 8 1 59.72 70.92 12.85 o -7 9 1 3.68 12.18 33.41 o -6 9 1 149.53 109.99 7.88 o -5 9 1 96.17 83.62 30.32 o -4 9 1 224.04 196.49 21.59 o -3 9 1 109.31 110.56 17.99 o -2 9 1 764.08 708.93 24.16 o -1 9 1 223.62 261.58 60.65 o 0 9 1 329.84 380.23 7.88 o 1 9 1 224.26 228.85 19.53 o 2 9 1 774.16 733.27 16.45 o 3 9 1 106.93 100.05 20.56 o 4 9 1 227.67 180.81 13.88 o 5 9 1 94.35 86.29 14.11 o 6 9 1 149.67 129.84 28.78 o 7 9 1 3.85 23.98 8.99 o -7 10 1 94.37 102.79 22.61 o -6 10 1 112.87 80.54 21.47 o -5 10 1 110.61 108.63 29.30 o -4 10 1 90.76 117.21 20.56 o -3 10 1 328.95 320.00 13.62 o -2 10 1 116.52 76.21 9.79 o -1 10 1 226.78 199.31 25.70 o 0 10 1 49.91 39.78 11.11 o 1 10 1 239.15 236.11 14.69 o 2 10 1 118.64 103.12 16.25 o 3 10 1 327.10 319.32 10.02 o 4 10 1 91.07 72.68 11.75 o 5 10 1 108.49 80.92 8.74 o 6 10 1 114.33 143.52 44.20 o 7 10 1 95.01 38.08 38.55 o -6 11 1 29.77 13.69 16.45 o -5 11 1 54.64 46.13 11.03 o -4 11 1 28.52 24.80 13.22 o -3 11 1 769.83 726.66 18.05 o -2 11 1 232.09 217.10 26.73 o -1 11 1 231.49 218.36 26.73 o 0 11 1 15.56 18.50 18.50 o 1 11 1 224.10 204.55 20.56 o 2 11 1 235.63 238.20 15.42 o 3 11 1 760.83 739.38 16.45 o 4 11 1 30.57 44.08 26.21 o 5 11 1 53.52 63.73 8.22 o 6 11 1 28.48 56.53 7.20 o -6 12 1 62.52 35.92 32.38 o -5 12 1 29.57 30.88 14.39 o -4 12 1 157.55 137.95 15.03 o -3 12 1 191.84 178.33 15.56 o -2 12 1 1140.11 982.53 31.35 o -1 12 1 55.29 54.76 17.07 o 0 12 1 14.51 62.84 29.81 o 1 12 1 55.93 77.60 15.63 o 2 12 1 1154.68 1062.79 19.53 o 3 12 1 191.06 169.46 13.07 o 4 12 1 163.16 143.41 9.77 o 5 12 1 30.63 27.75 29.81 o 6 12 1 63.46 60.65 20.56 o -5 13 1 128.63 116.20 14.29 o -4 13 1 38.71 37.33 30.32 o -3 13 1 208.46 189.97 22.24 o -2 13 1 186.91 161.29 15.93 o 0 13 1 105.40 144.53 14.89 o 1 13 1 24.40 33.65 16.53 o 2 13 1 184.28 190.15 11.98 o 3 13 1 206.86 229.94 18.05 o 4 13 1 40.09 38.03 16.45 o 5 13 1 129.42 126.77 17.55 o -5 14 1 3.26 11.31 22.61 o -4 14 1 113.78 99.72 15.03 o -3 14 1 27.29 37.52 12.04 o -2 14 1 137.58 130.11 28.78 o -1 14 1 66.51 114.12 19.58 o 0 14 1 95.75 94.56 23.99 o 1 14 1 67.44 37.12 13.08 o 2 14 1 140.04 121.90 20.56 o 3 14 1 27.47 53.45 20.56 o 4 14 1 111.27 82.43 25.70 o 5 14 1 3.14 59.62 30.84 o -4 15 1 68.04 66.43 21.07 o -3 15 1 124.76 90.52 17.47 o -2 15 1 108.79 108.13 18.05 o -1 15 1 86.89 53.29 21.43 o 0 15 1 93.99 70.93 18.90 o 1 15 1 85.46 73.59 23.99 o 2 15 1 106.40 87.58 25.66 o 3 15 1 124.47 122.54 30.84 o 4 15 1 68.29 50.18 15.93 o -3 16 1 3.96 8.72 20.62 o -2 16 1 41.69 30.84 20.56 o -1 16 1 64.76 116.47 25.00 o 0 16 1 82.76 131.04 29.30 o 1 16 1 66.29 47.43 18.50 o 2 16 1 42.69 36.97 19.51 o 3 16 1 3.97 8.22 15.42 o -1 17 1 20.83 59.62 27.75 o 1 17 1 21.24 38.21 20.15 o 2 17 1 51.19 35.39 22.95 o 0 0 2 465.78 375.19 8.22 o 1 0 2 2483.05 2111.89 22.20 o 2 0 2 21.38 29.70 9.77 o 3 0 2 1256.40 1271.99 40.09 o 4 0 2 1057.53 1153.31 12.71 o 5 0 2 721.91 833.09 24.58 o 6 0 2 37.08 64.08 9.12 o 7 0 2 132.25 163.09 27.24 o 8 0 2 2.45 13.36 24.67 o -8 1 2 7.93 26.73 11.31 o -7 1 2 477.37 548.46 18.00 o -6 1 2 208.44 223.00 16.53 o -5 1 2 3521.06 3712.43 86.86 o -4 1 2 378.19 415.27 11.55 o -3 1 2 171.46 203.29 10.28 o -2 1 2 1616.47 1483.97 472.84 o -1 1 2 5712.43 3980.25 855.22 o 0 1 2 15360.39 15493.53 215.35 o 1 1 2 5894.57 6627.93 181.94 o 2 1 2 1635.29 1477.93 84.29 o 3 1 2 169.56 204.71 18.50 o 4 1 2 383.18 431.82 11.12 o 5 1 2 3521.64 3638.06 122.44 o 6 1 2 209.27 226.71 17.07 o 7 1 2 483.56 469.48 22.06 o 8 1 2 7.74 43.17 22.61 o -8 2 2 19.46 27.39 10.41 o -7 2 2 61.43 58.05 10.61 o -6 2 2 10.03 18.50 10.28 o -5 2 2 588.01 635.34 35.98 o -4 2 2 1905.78 1977.56 126.95 o -3 2 2 4097.79 3951.27 11.12 o -2 2 2 14.70 21.36 8.22 o -1 2 2 6359.08 5617.89 83.77 o 0 2 2 8153.50 6787.70 1185.17 o 1 2 2 6238.78 5833.72 132.60 o 2 2 2 15.96 22.04 7.20 o 3 2 2 4049.42 4073.82 135.68 o 4 2 2 1910.94 1855.29 121.29 o 5 2 2 576.54 558.15 12.87 o 6 2 2 10.99 15.42 20.56 o 7 2 2 59.58 65.24 14.26 o 8 2 2 19.16 42.14 20.56 o -8 3 2 1.11 12.33 7.20 o -7 3 2 33.00 55.56 20.04 o -5 3 2 658.12 662.42 21.07 o -4 3 2 1764.79 1806.66 43.17 o -3 3 2 842.20 1032.16 29.81 o -2 3 2 836.31 779.77 11.98 o -1 3 2 2088.47 1818.49 8.22 o 0 3 2 12.31 13.16 3.60 o 1 3 2 2128.35 1916.16 79.15 o 2 3 2 840.49 787.81 33.92 o 3 3 2 835.48 1022.55 35.98 o 4 3 2 1767.16 1901.62 44.20 o 5 3 2 660.09 685.88 13.36 o 7 3 2 33.36 45.89 10.28 o 8 3 2 1.15 50.37 25.70 o -8 4 2 63.20 68.87 7.20 o -7 4 2 277.03 291.40 18.50 o -6 4 2 230.86 251.06 8.91 o -5 4 2 801.13 765.98 22.10 o -4 4 2 64.39 72.67 4.97 o -3 4 2 4306.86 4131.80 13.17 o -2 4 2 1283.65 1242.36 27.64 o -1 4 2 1254.84 1114.88 16.29 o 0 4 2 5597.57 5386.73 262.63 o 1 4 2 1243.36 1123.64 48.31 o 2 4 2 1313.04 1240.97 106.90 o 3 4 2 4318.97 4188.16 78.63 o 4 4 2 59.60 90.78 14.16 o 5 4 2 808.94 817.33 23.13 o 6 4 2 222.77 225.10 14.11 o 7 4 2 274.01 297.83 25.18 o 8 4 2 65.13 51.37 31.87 o -8 5 2 19.79 23.44 14.39 o -7 5 2 60.71 76.45 6.75 o -6 5 2 50.65 48.64 8.74 o -5 5 2 284.06 309.62 47.28 o -4 5 2 102.96 96.71 24.16 o -3 5 2 245.39 260.70 20.56 o -2 5 2 265.16 264.91 8.72 o -1 5 2 132.56 127.64 8.63 o 0 5 2 77.38 69.56 5.89 o 1 5 2 125.66 102.96 10.28 o 2 5 2 263.51 243.22 9.25 o 3 5 2 240.60 292.82 7.20 o 4 5 2 102.22 113.36 7.64 o 5 5 2 280.91 321.73 12.56 o 6 5 2 48.24 61.89 16.45 o 7 5 2 59.67 49.17 14.11 o 8 5 2 18.55 19.71 14.89 o -8 6 2 52.06 42.14 35.98 o -7 6 2 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