#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2215277.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_2215277_Fobs loop_ _publ_author_name 'Tsai, Yow-Fu' 'Yang, Jen-Ta' 'Chen, Jhy-Der' 'Lin, Chia-Her' _publ_section_title ; Phenyl 2,3,4-tri-O-acetyl-1-thio-\a-L-rhamnopyranoside: a glycosyl donor ; _journal_coeditor_code TK2174 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3772 _journal_volume 63 _journal_year 2007 _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 108.336 _cell_angle_gamma 90.000 _cell_length_a 9.3919 _cell_length_b 11.6665 _cell_length_c 9.5762 _exptl_crystal_F_000 404.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file tk2174Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' yang3 in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 80.36 _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 -13 0 2.81 2.62 0.77 o 2 -13 0 2.74 1.89 1.10 o 3 -13 0 0.76 1.78 1.15 o 0 -12 0 0.51 0.30 0.99 o 1 -12 0 1.42 1.27 0.70 o 2 -12 0 3.39 3.04 1.04 o 3 -12 0 0.07 0.85 1.04 o 4 -12 0 0.27 1.53 1.10 o 5 -12 0 2.80 4.16 1.21 o 1 -11 0 3.91 4.33 0.53 o 2 -11 0 17.94 18.69 0.90 o 4 -11 0 15.52 14.28 1.26 o 5 -11 0 0.75 0.77 1.04 o 6 -11 0 1.36 -0.71 1.10 o 0 -10 0 1.93 2.41 0.79 o 1 -10 0 4.92 5.61 0.58 o 2 -10 0 43.07 41.65 1.15 o 3 -10 0 9.49 8.55 0.88 o 4 -10 0 5.75 4.05 0.77 o 5 -10 0 0.86 -0.44 0.99 o 6 -10 0 1.14 1.89 1.07 o 7 -10 0 4.45 0.99 1.18 o 1 -9 0 1.10 0.41 0.51 o 2 -9 0 21.01 24.42 1.01 o 3 -9 0 13.03 13.10 0.96 o 4 -9 0 13.16 11.59 0.90 o 5 -9 0 38.46 41.32 1.10 o 6 -9 0 1.83 1.12 0.99 o 7 -9 0 2.85 0.79 1.12 o 8 -9 0 3.65 2.79 1.18 o 0 -8 0 240.62 241.85 7.09 o 1 -8 0 13.04 13.21 0.85 o 2 -8 0 16.23 19.13 0.90 o 3 -8 0 52.22 54.97 1.67 o 4 -8 0 43.48 43.03 1.21 o 5 -8 0 127.98 127.63 3.19 o 6 -8 0 5.29 3.12 0.77 o 7 -8 0 0.91 0.82 1.07 o 8 -8 0 5.96 5.75 1.15 o 1 -7 0 107.01 112.04 4.26 o 2 -7 0 8.16 8.44 0.71 o 3 -7 0 16.19 15.21 0.90 o 4 -7 0 78.84 81.99 2.47 o 5 -7 0 15.04 13.02 0.93 o 6 -7 0 40.33 35.92 1.10 o 7 -7 0 7.28 8.71 0.79 o 8 -7 0 8.66 8.49 1.15 o 9 -7 0 3.94 3.92 1.18 o 0 -6 0 1132.93 1279.56 16.86 o 1 -6 0 315.75 308.84 10.82 o 2 -6 0 4.70 5.45 0.63 o 3 -6 0 9.78 8.49 0.77 o 4 -6 0 41.72 40.92 1.26 o 5 -6 0 33.08 32.49 1.15 o 6 -6 0 16.86 17.05 0.96 o 7 -6 0 21.22 22.23 0.99 o 8 -6 0 0.93 1.26 0.99 o 9 -6 0 3.79 2.93 1.10 o 1 -5 0 1059.45 1014.05 9.55 o 2 -5 0 416.37 421.56 9.52 o 3 -5 0 131.33 127.15 4.15 o 4 -5 0 312.68 311.64 8.79 o 5 -5 0 10.74 9.51 0.79 o 6 -5 0 57.90 58.13 1.73 o 7 -5 0 5.81 7.51 0.88 o 8 -5 0 5.38 4.52 1.01 o 9 -5 0 3.34 2.88 1.10 o 0 -4 0 490.27 486.38 8.26 o 1 -4 0 301.89 284.34 13.90 o 2 -4 0 488.35 438.24 9.07 o 3 -4 0 541.50 555.44 11.07 o 4 -4 0 50.54 47.39 1.67 o 5 -4 0 231.10 234.92 7.42 o 6 -4 0 2.07 0.27 0.77 o 7 -4 0 136.90 144.56 3.63 o 8 -4 0 26.34 25.08 0.90 o 9 -4 0 4.48 4.47 1.07 o 10 -4 0 3.14 4.47 1.15 o 1 -3 0 4472.00 4315.72 65.70 o 2 -3 0 274.43 281.24 6.73 o 3 -3 0 1.18 1.37 0.52 o 4 -3 0 362.52 358.44 9.02 o 5 -3 0 48.63 54.51 1.62 o 6 -3 0 202.38 200.89 5.89 o 7 -3 0 8.74 8.82 0.90 o 8 -3 0 16.63 16.39 0.88 o 9 -3 0 20.26 17.57 1.23 o 10 -3 0 7.63 10.60 1.23 o 0 -2 0 1109.51 1077.46 8.43 o 1 -2 0 2484.21 2397.23 55.27 o 2 -2 0 583.88 559.14 8.04 o 3 -2 0 355.96 348.07 7.69 o 4 -2 0 236.56 259.66 7.57 o 5 -2 0 55.10 51.34 1.70 o 6 -2 0 122.75 120.99 3.55 o 7 -2 0 477.10 486.38 7.04 o 8 -2 0 5.09 5.86 0.79 o 9 -2 0 29.76 29.27 1.40 o 10 -2 0 4.12 6.96 1.12 o 1 -1 0 320.12 356.54 2.99 o 2 -1 0 110.66 109.17 3.87 o 3 -1 0 303.18 317.92 7.07 o 4 -1 0 362.97 408.69 8.92 o 5 -1 0 103.12 107.61 3.63 o 6 -1 0 257.31 253.25 7.12 o 7 -1 0 100.61 104.84 4.01 o 8 -1 0 52.53 46.76 1.23 o 9 -1 0 0.54 0.58 1.01 o 10 -1 0 5.10 5.92 1.12 o 1 0 0 3009.24 3260.78 72.81 o 2 0 0 927.04 994.21 9.40 o 3 0 0 19.57 21.42 0.88 o 4 0 0 117.86 123.92 4.05 o 5 0 0 229.55 227.54 7.70 o 6 0 0 148.06 145.95 5.89 o 7 0 0 51.44 51.10 1.43 o 8 0 0 87.82 75.86 2.50 o 9 0 0 2.42 -0.36 1.01 o 10 0 0 12.89 10.39 1.29 o 1 1 0 333.30 366.78 17.21 o 2 1 0 107.86 118.73 3.87 o 3 1 0 293.75 302.25 6.79 o 4 1 0 366.57 380.45 8.95 o 5 1 0 103.69 109.23 3.52 o 6 1 0 255.95 261.63 7.37 o 7 1 0 100.91 109.65 2.77 o 8 1 0 50.50 49.31 1.43 o 9 1 0 0.59 0.79 0.99 o 10 1 0 5.21 5.32 1.10 o -3 -13 1 0.82 3.81 1.15 o -2 -13 1 1.79 2.30 1.10 o -1 -13 1 1.81 1.02 0.75 o 0 -13 1 0.89 2.45 1.08 o 1 -13 1 0.35 -0.47 0.74 o 2 -13 1 2.07 1.18 1.12 o 3 -13 1 0.64 0.77 1.15 o -5 -12 1 0.99 0.63 1.12 o -4 -12 1 0.40 1.15 1.15 o -3 -12 1 4.68 4.33 1.12 o -2 -12 1 2.34 0.22 1.01 o -1 -12 1 5.77 5.91 0.75 o 0 -12 1 5.10 4.22 1.29 o 1 -12 1 2.05 0.66 1.01 o 2 -12 1 0.90 0.47 1.01 o 3 -12 1 1.22 0.11 1.04 o 4 -12 1 0.17 0.44 1.10 o -6 -11 1 0.45 -0.11 1.07 o -5 -11 1 1.95 0.82 1.07 o -3 -11 1 0.31 1.59 1.01 o -2 -11 1 3.03 3.70 0.74 o -1 -11 1 7.62 8.71 0.85 o 1 -11 1 7.25 7.42 0.84 o 2 -11 1 21.61 23.27 0.90 o 3 -11 1 8.39 9.37 1.18 o 4 -11 1 1.88 0.52 1.04 o 5 -11 1 1.85 1.56 1.07 o 6 -11 1 0.34 -0.33 1.15 o -7 -10 1 0.67 -0.52 1.12 o -6 -10 1 0.06 1.12 1.01 o -5 -10 1 7.26 7.04 1.10 o -4 -10 1 29.47 27.25 0.99 o -3 -10 1 11.35 13.07 0.90 o -2 -10 1 3.07 2.08 0.79 o -1 -10 1 1.11 0.66 0.77 o 0 -10 1 12.69 11.44 0.64 o 1 -10 1 13.49 14.17 1.06 o 2 -10 1 13.43 9.59 0.85 o 3 -10 1 18.84 17.05 0.93 o 4 -10 1 12.00 13.15 0.82 o 5 -10 1 2.28 1.10 1.01 o 6 -10 1 0.27 0.11 1.04 o -8 -9 1 1.22 0.41 1.10 o -7 -9 1 1.05 1.21 1.07 o -6 -9 1 1.98 0.14 0.99 o -5 -9 1 36.03 38.96 1.10 o -4 -9 1 29.26 25.30 1.04 o -3 -9 1 25.27 25.79 1.12 o -1 -9 1 19.81 24.20 1.66 o 0 -9 1 15.84 15.30 0.65 o 1 -9 1 1.03 0.87 0.53 o 2 -9 1 13.95 12.28 0.93 o 3 -9 1 3.43 1.67 0.82 o 4 -9 1 0.20 -0.41 0.74 o 5 -9 1 12.54 12.99 0.82 o 6 -9 1 0.35 0.79 0.99 o 7 -9 1 0.19 1.40 1.12 o -8 -8 1 13.28 14.44 1.29 o -7 -8 1 16.86 16.91 1.29 o -6 -8 1 15.68 15.59 0.90 o -5 -8 1 16.82 15.13 0.99 o -4 -8 1 8.28 7.78 0.88 o -3 -8 1 83.36 83.84 2.31 o -2 -8 1 42.83 42.84 1.54 o -1 -8 1 62.53 65.34 1.46 o 0 -8 1 31.73 33.89 0.76 o 1 -8 1 67.59 69.81 1.67 o 2 -8 1 37.86 36.36 1.21 o 3 -8 1 103.35 111.28 4.20 o 4 -8 1 36.72 35.70 1.12 o 5 -8 1 52.91 54.03 1.45 o 6 -8 1 9.28 7.75 0.74 o 7 -8 1 0.56 1.23 1.04 o 8 -8 1 0.49 1.45 1.07 o -9 -7 1 3.30 2.05 1.12 o -8 -7 1 5.99 5.86 1.10 o -7 -7 1 2.60 3.26 0.77 o -6 -7 1 26.79 23.60 1.01 o -5 -7 1 30.45 28.29 1.04 o -4 -7 1 132.72 130.56 4.89 o -3 -7 1 2.43 1.12 0.74 o -2 -7 1 294.44 281.17 8.21 o -1 -7 1 110.33 116.47 2.94 o 0 -7 1 132.31 133.36 2.91 o 1 -7 1 41.53 43.50 1.67 o 2 -7 1 145.38 125.40 3.85 o 3 -7 1 77.50 81.69 2.66 o 4 -7 1 0.13 0.93 0.77 o 5 -7 1 34.16 34.32 1.15 o 6 -7 1 60.89 53.57 1.37 o 7 -7 1 11.19 13.76 1.21 o 8 -7 1 0.56 -1.01 1.01 o -9 -6 1 8.56 8.00 1.18 o -8 -6 1 6.08 5.81 1.04 o -7 -6 1 5.57 5.34 0.85 o -6 -6 1 42.75 45.16 1.29 o -5 -6 1 1.44 0.44 0.71 o -4 -6 1 301.50 311.15 8.15 o -3 -6 1 36.12 38.83 1.04 o -2 -6 1 11.47 9.15 0.66 o -1 -6 1 345.67 354.40 6.53 o 0 -6 1 310.35 326.34 6.44 o 1 -6 1 1121.49 1089.69 18.47 o 2 -6 1 186.87 195.10 7.55 o 3 -6 1 44.89 48.31 1.59 o 4 -6 1 90.04 86.06 2.69 o 5 -6 1 87.02 90.18 2.44 o 6 -6 1 44.81 44.29 1.26 o 7 -6 1 5.09 6.38 0.79 o 8 -6 1 0.72 -0.41 0.96 o 9 -6 1 0.12 0.22 1.07 o -10 -5 1 4.53 6.14 1.18 o -9 -5 1 4.64 4.33 1.07 o -8 -5 1 4.76 5.23 0.74 o -7 -5 1 68.54 67.16 1.78 o -6 -5 1 17.23 17.13 0.90 o -5 -5 1 92.23 94.69 2.86 o -4 -5 1 287.15 284.30 8.87 o -3 -5 1 115.08 130.83 3.96 o -2 -5 1 243.48 248.14 7.66 o -1 -5 1 326.13 319.44 7.34 o 0 -5 1 74.38 81.26 1.87 o 1 -5 1 143.82 145.41 4.21 o 2 -5 1 337.87 325.38 8.87 o 3 -5 1 303.32 315.54 9.68 o 4 -5 1 3.93 3.81 0.68 o 5 -5 1 2.83 3.07 0.77 o 6 -5 1 0.68 -0.63 0.79 o 7 -5 1 14.46 16.94 0.93 o 8 -5 1 1.99 1.26 0.96 o 9 -5 1 1.38 2.30 1.12 o -10 -4 1 14.37 10.19 1.29 o -9 -4 1 1.70 3.26 1.04 o -8 -4 1 20.24 19.10 0.90 o -7 -4 1 4.11 4.60 0.85 o -6 -4 1 57.90 50.78 1.67 o -5 -4 1 33.14 30.96 1.10 o -4 -4 1 104.25 92.26 3.16 o -3 -4 1 312.30 339.41 8.68 o -2 -4 1 551.54 531.13 9.43 o -1 -4 1 720.93 717.38 7.13 o 0 -4 1 988.90 920.19 8.31 o 1 -4 1 127.11 117.22 3.61 o 2 -4 1 107.19 104.07 3.08 o 3 -4 1 854.74 866.41 14.22 o 4 -4 1 13.15 14.17 0.77 o 5 -4 1 86.07 80.15 2.42 o 6 -4 1 120.65 112.45 4.04 o 7 -4 1 72.91 68.32 2.50 o 8 -4 1 66.45 61.69 1.62 o 9 -4 1 0.01 1.23 1.04 o -10 -3 1 13.07 13.81 1.26 o -9 -3 1 74.12 68.06 1.67 o -8 -3 1 32.02 31.69 1.01 o -7 -3 1 53.66 52.09 1.59 o -6 -3 1 161.68 147.80 5.64 o -5 -3 1 62.55 58.79 2.03 o -4 -3 1 904.65 867.98 13.50 o -3 -3 1 234.37 228.10 6.84 o -2 -3 1 1029.54 936.38 11.29 o -1 -3 1 2138.28 2070.29 21.70 o 0 -3 1 5902.54 5591.10 68.53 o 1 -3 1 1466.47 1410.53 22.10 o 2 -3 1 50.06 46.22 1.43 o 3 -3 1 579.60 636.14 11.85 o 4 -3 1 73.08 58.79 1.95 o 5 -3 1 64.25 59.97 1.89 o 6 -3 1 51.59 48.77 1.51 o 7 -3 1 141.82 140.45 3.52 o 8 -3 1 6.79 7.37 0.77 o 9 -3 1 2.82 2.77 1.04 o 10 -3 1 2.84 3.10 1.15 o -10 -2 1 12.06 9.26 1.18 o -9 -2 1 24.39 20.06 1.29 o -8 -2 1 45.92 43.57 1.23 o -7 -2 1 19.41 21.24 0.99 o -6 -2 1 120.83 125.04 3.74 o -5 -2 1 72.70 65.25 2.36 o -4 -2 1 1753.19 1807.34 18.42 o -3 -2 1 57.44 63.66 1.87 o -2 -2 1 126.86 116.84 4.17 o -1 -2 1 3783.44 3657.72 29.93 o 0 -2 1 1470.78 1374.11 7.47 o 1 -2 1 4454.25 4305.23 41.09 o 2 -2 1 194.09 199.86 5.48 o 3 -2 1 184.66 183.85 6.24 o 4 -2 1 95.90 94.01 3.05 o 5 -2 1 7.66 8.77 0.71 o 6 -2 1 274.61 258.56 6.48 o 7 -2 1 26.54 25.19 1.10 o 8 -2 1 32.00 29.91 0.99 o 9 -2 1 0.18 1.59 1.04 o 10 -2 1 1.13 2.22 1.10 o -10 -1 1 8.85 8.96 1.15 o -9 -1 1 14.00 12.47 0.82 o -8 -1 1 36.18 38.55 1.18 o -7 -1 1 231.80 242.47 5.92 o -6 -1 1 8.86 10.82 0.74 o -5 -1 1 276.83 252.95 8.02 o -4 -1 1 464.15 508.68 9.94 o -3 -1 1 1710.21 1786.02 15.74 o -2 -1 1 4564.69 4996.89 22.96 o -1 -1 1 2216.33 2119.76 12.42 o 0 -1 1 3733.27 3686.74 76.53 o 1 -1 1 17.08 16.23 0.66 o 2 -1 1 985.13 1028.80 10.80 o 3 -1 1 305.55 356.15 8.06 o 4 -1 1 109.43 106.80 3.44 o 5 -1 1 512.00 514.55 10.90 o 6 -1 1 251.17 244.16 6.37 o 7 -1 1 88.41 91.02 3.38 o 8 -1 1 12.87 12.82 0.85 o 9 -1 1 3.35 3.73 1.07 o 10 -1 1 0.55 1.48 1.12 o -10 0 1 5.16 4.52 1.12 o -9 0 1 10.38 10.80 0.79 o -8 0 1 89.01 84.46 2.83 o -7 0 1 84.99 90.65 2.58 o -6 0 1 5.16 5.78 0.68 o -5 0 1 533.27 513.37 10.93 o -4 0 1 32.31 31.05 1.26 o -3 0 1 605.90 596.07 8.95 o -2 0 1 3636.26 3885.87 19.38 o -1 0 1 2883.46 2891.93 82.52 o 0 0 1 266.34 271.15 2.32 o 1 0 1 977.86 956.58 16.23 o 2 0 1 1270.20 1323.30 12.06 o 3 0 1 202.73 214.89 6.22 o 4 0 1 2.88 5.15 0.60 o 5 0 1 34.53 33.98 0.90 o 6 0 1 388.32 392.49 7.97 o 7 0 1 60.89 64.82 1.78 o 8 0 1 1.54 2.60 0.74 o 9 0 1 2.60 2.93 1.07 o 10 0 1 13.15 12.39 1.34 o -10 1 1 9.08 8.58 1.12 o -9 1 1 13.48 11.87 0.82 o -8 1 1 35.96 39.95 1.15 o -7 1 1 233.82 224.08 5.70 o -6 1 1 8.74 9.32 0.74 o -5 1 1 280.74 235.34 7.85 o -4 1 1 456.88 497.09 9.91 o -3 1 1 1705.69 1730.01 15.31 o -2 1 1 4564.33 4921.26 23.25 o -1 1 1 2219.76 2123.14 75.27 o 0 1 1 3717.96 3665.93 129.91 o 1 1 1 17.44 16.74 1.47 o 2 1 1 976.76 1041.87 11.02 o 3 1 1 305.50 327.18 7.44 o 4 1 1 113.78 104.67 3.55 o 5 1 1 506.25 489.46 10.85 o 6 1 1 250.13 253.77 6.59 o 7 1 1 89.40 92.18 3.38 o 8 1 1 12.92 14.44 0.88 o 9 1 1 3.32 3.29 1.07 o 10 1 1 0.50 -0.33 1.04 o -3 -13 2 0.75 1.45 1.15 o -2 -13 2 0.58 0.05 1.07 o -1 -13 2 2.66 3.60 1.21 o 0 -13 2 0.18 -0.72 0.75 o 1 -13 2 3.22 3.01 0.79 o 2 -13 2 0.75 2.11 1.12 o -5 -12 2 4.52 5.51 1.21 o -4 -12 2 0.06 0.14 1.10 o -3 -12 2 1.73 0.33 1.07 o -2 -12 2 2.28 1.56 1.01 o -1 -12 2 0.64 2.70 1.00 o 0 -12 2 1.59 1.75 1.56 o 1 -12 2 2.80 4.55 0.77 o 2 -12 2 4.44 1.37 1.07 o 3 -12 2 3.48 1.84 1.15 o 4 -12 2 0.35 1.97 1.18 o -6 -11 2 3.42 4.33 1.15 o -5 -11 2 3.16 3.45 1.10 o -4 -11 2 0.69 0.60 1.04 o -3 -11 2 18.30 16.44 1.26 o -2 -11 2 0.27 0.25 0.68 o -1 -11 2 7.96 7.70 0.54 o 0 -11 2 9.29 8.33 0.56 o 1 -11 2 40.48 41.22 0.87 o 2 -11 2 0.16 1.53 0.99 o 3 -11 2 3.27 2.90 1.07 o 5 -11 2 1.36 2.41 1.12 o -7 -10 2 2.14 -0.03 1.21 o -6 -10 2 1.66 2.25 1.07 o -5 -10 2 1.43 1.78 1.01 o -4 -10 2 39.54 38.19 1.07 o -3 -10 2 14.95 15.32 0.96 o -2 -10 2 8.82 9.32 0.88 o -1 -10 2 7.80 8.12 0.60 o 0 -10 2 22.71 25.49 1.11 o 1 -10 2 6.00 6.91 0.59 o 2 -10 2 36.70 33.75 1.07 o 3 -10 2 6.68 5.97 0.77 o 4 -10 2 3.37 3.07 1.07 o 5 -10 2 1.76 3.64 1.04 o -8 -9 2 10.53 12.03 1.32 o -7 -9 2 9.68 11.54 1.23 o -6 -9 2 0.80 1.23 1.01 o -4 -9 2 61.58 63.53 1.70 o -3 -9 2 112.55 121.39 3.76 o -2 -9 2 24.12 23.74 1.01 o -1 -9 2 45.46 43.14 0.95 o 0 -9 2 28.74 26.28 0.73 o 1 -9 2 17.73 17.36 0.68 o 2 -9 2 9.22 8.88 0.90 o 3 -9 2 11.83 14.11 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