#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/63/2236397.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_2236397_Fobs loop_ _publ_author_name 'Eriksson, Lars' 'Widmalm, G\"oran' _publ_section_title ; Methyl 3-O-\a-L-fucopyranosyl \b-D-glucopyranoside tetrahydrate ; _journal_coeditor_code IS5198 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3180 _journal_page_last o3181 _journal_volume 68 _journal_year 2012 _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 100.118 _cell_angle_gamma 90.000 _cell_length_a 9.6150 _cell_length_b 7.1362 _cell_length_c 13.9716 _exptl_crystal_F_000 444.00 _reflns_d_resolution_high 0.6000 _[local]_cod_data_source_file is5198Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' S17' _shelx_refln_list_code 4 _shelx_f_calc_maximum 100.53 _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 2 0 0 82.76 97.53 0.79 o 3 0 0 1325.19 1417.94 16.25 o 4 0 0 626.17 548.11 23.99 o 5 0 0 324.25 366.44 3.94 o 6 0 0 3.08 4.57 0.43 o 7 0 0 350.22 349.13 2.43 o 8 0 0 5.74 5.96 0.60 o 9 0 0 76.54 77.31 1.47 o 10 0 0 120.47 117.38 2.08 o 11 0 0 23.52 23.24 1.42 o 12 0 0 45.19 42.68 1.80 o 13 0 0 18.28 21.16 1.42 o 14 0 0 1.81 3.59 1.69 o 15 0 0 14.86 15.56 1.83 o 2 1 0 641.04 657.34 2.56 o 3 1 0 838.52 866.02 9.46 o 4 1 0 646.55 658.52 4.09 o 5 1 0 650.46 665.46 3.83 o 6 1 0 82.31 93.55 1.15 o 7 1 0 789.34 744.71 3.08 o 8 1 0 74.44 63.91 0.74 o 9 1 0 250.51 239.87 1.86 o 10 1 0 34.65 32.69 0.85 o 11 1 0 17.75 20.89 0.84 o 12 1 0 142.73 137.60 1.51 o 13 1 0 30.68 34.62 1.08 o 14 1 0 121.02 119.65 2.30 o 15 1 0 9.43 9.73 1.28 o 1 2 0 2979.57 2968.21 23.10 o 2 2 0 36.58 42.57 0.39 o 3 2 0 436.56 449.78 3.62 o 4 2 0 207.29 245.90 1.67 o 5 2 0 511.17 547.45 3.76 o 6 2 0 376.95 411.50 2.19 o 7 2 0 91.57 91.63 0.76 o 8 2 0 513.14 490.79 2.51 o 9 2 0 98.64 95.82 1.10 o 10 2 0 47.66 48.18 0.85 o 11 2 0 10.41 10.11 0.66 o 12 2 0 24.60 29.64 1.01 o 13 2 0 45.85 47.92 1.17 o 14 2 0 59.69 62.83 1.96 o 15 2 0 12.66 13.73 1.44 o 1 3 0 206.95 204.88 1.55 o 2 3 0 555.23 600.80 5.03 o 3 3 0 73.35 56.95 0.68 o 4 3 0 46.81 55.96 0.54 o 5 3 0 405.64 405.01 2.36 o 6 3 0 507.64 526.09 2.50 o 7 3 0 6.91 9.91 0.42 o 8 3 0 399.25 378.72 2.59 o 9 3 0 85.56 82.80 0.93 o 10 3 0 61.78 60.16 0.95 o 11 3 0 10.70 10.79 0.72 o 12 3 0 40.06 41.47 1.13 o 13 3 0 23.93 27.28 1.20 o 14 3 0 6.02 6.29 1.49 o 15 3 0 30.28 32.05 1.83 o 0 4 0 743.85 819.23 3.78 o 1 4 0 439.17 455.92 2.28 o 2 4 0 1097.47 1108.40 7.28 o 3 4 0 712.03 715.92 3.24 o 4 4 0 5.55 6.84 0.32 o 5 4 0 375.18 366.56 1.75 o 6 4 0 431.91 416.47 2.66 o 7 4 0 158.82 154.72 1.64 o 8 4 0 5.48 6.41 0.49 o 9 4 0 174.48 170.47 1.63 o 10 4 0 36.35 38.78 0.87 o 11 4 0 7.78 9.91 0.79 o 12 4 0 88.53 87.77 1.46 o 13 4 0 7.60 8.96 1.44 o 14 4 0 4.50 4.92 1.54 o 1 5 0 290.86 299.10 1.70 o 2 5 0 154.23 142.20 0.95 o 3 5 0 450.84 460.18 3.23 o 4 5 0 24.66 27.48 0.50 o 5 5 0 50.90 48.39 0.71 o 6 5 0 119.23 125.35 1.00 o 7 5 0 97.57 92.59 0.90 o 8 5 0 8.75 10.27 0.58 o 9 5 0 127.05 125.09 1.25 o 10 5 0 163.68 163.34 1.80 o 11 5 0 180.98 177.13 1.81 o 12 5 0 34.32 37.78 1.63 o 13 5 0 11.99 12.82 1.50 o 14 5 0 128.34 125.40 3.00 o 0 6 0 318.37 343.29 2.21 o 1 6 0 26.29 30.12 0.42 o 2 6 0 48.41 38.74 0.49 o 3 6 0 216.94 208.94 1.64 o 4 6 0 3.63 4.35 0.45 o 5 6 0 241.72 234.27 2.15 o 6 6 0 24.30 27.29 0.72 o 7 6 0 50.25 57.26 1.44 o 8 6 0 17.19 18.78 0.77 o 9 6 0 61.14 59.87 1.22 o 10 6 0 79.59 81.61 1.84 o 11 6 0 118.75 118.08 2.19 o 12 6 0 2.98 5.07 2.19 o 13 6 0 62.48 70.12 3.27 o 1 7 0 91.78 96.38 0.90 o 2 7 0 398.64 376.07 2.36 o 3 7 0 59.85 55.16 0.73 o 4 7 0 74.22 70.90 0.95 o 5 7 0 144.50 139.36 2.21 o 6 7 0 142.12 133.57 2.31 o 7 7 0 55.76 62.70 1.08 o 8 7 0 67.31 66.14 1.41 o 9 7 0 4.84 7.55 1.01 o 10 7 0 101.94 105.96 2.38 o 11 7 0 131.16 136.49 3.95 o 12 7 0 6.74 6.75 2.35 o 0 8 0 124.69 121.89 1.38 o 1 8 0 148.11 149.00 1.13 o 2 8 0 111.52 100.79 1.09 o 3 8 0 149.39 147.13 1.28 o 4 8 0 8.58 9.32 0.68 o 5 8 0 3.07 3.13 0.68 o 6 8 0 78.63 81.31 1.21 o 7 8 0 25.65 29.12 1.02 o 8 8 0 6.77 6.23 1.02 o 9 8 0 12.93 11.28 1.51 o 10 8 0 15.39 15.50 2.44 o 11 8 0 13.90 13.49 2.00 o 1 9 0 20.43 18.55 0.73 o 2 9 0 2.70 3.85 0.75 o 3 9 0 48.35 44.82 1.19 o 4 9 0 13.11 13.77 0.86 o 5 9 0 15.41 17.10 0.90 o 6 9 0 50.34 52.98 1.24 o 7 9 0 1.17 2.17 1.40 o 8 9 0 16.16 13.96 1.86 o 9 9 0 62.50 48.07 6.17 o 10 9 0 44.18 46.41 3.32 o 0 10 0 115.79 109.64 4.37 o 1 10 0 68.65 68.22 1.33 o 2 10 0 110.09 100.59 2.20 o 3 10 0 29.22 27.73 1.10 o 4 10 0 106.67 97.15 6.58 o 5 10 0 74.13 74.87 2.30 o 6 10 0 3.41 3.55 1.61 o 7 10 0 13.22 10.67 1.98 o 8 10 0 70.53 69.61 3.74 o 1 11 0 67.30 60.09 3.74 o 2 11 0 11.75 9.65 1.64 o 3 11 0 14.96 13.72 1.72 o 4 11 0 2.19 2.70 1.66 o 5 11 0 27.57 25.07 1.82 o -15 0 1 1.92 4.04 1.72 o -14 0 1 71.00 67.56 2.33 o -13 0 1 4.15 6.15 1.54 o -12 0 1 53.32 53.50 1.82 o -11 0 1 263.68 253.73 3.09 o -10 0 1 19.22 24.05 1.28 o -9 0 1 223.46 219.25 1.81 o -8 0 1 63.46 68.94 1.05 o -7 0 1 397.88 403.86 3.58 o -6 0 1 168.10 152.10 1.85 o -5 0 1 1751.80 2017.44 14.65 o -4 0 1 523.32 503.29 6.14 o -3 0 1 23.98 22.05 0.41 o -2 0 1 1990.55 2011.99 10.30 o 2 0 1 0.70 1.39 0.34 o 3 0 1 10106.62 10853.77 68.22 o 4 0 1 132.08 143.27 1.14 o 5 0 1 154.74 159.62 1.12 o 6 0 1 202.88 207.47 1.64 o 7 0 1 96.44 97.94 1.32 o 8 0 1 847.61 792.99 4.73 o 9 0 1 3.31 2.27 0.92 o 10 0 1 36.76 33.61 1.36 o 11 0 1 15.11 20.63 1.35 o 12 0 1 119.10 115.77 2.10 o 13 0 1 16.31 19.29 1.28 o 14 0 1 6.27 8.31 1.65 o 15 0 1 1.97 3.09 1.72 o -15 1 1 13.03 11.03 1.42 o -14 1 1 110.97 109.29 3.21 o -13 1 1 25.38 27.37 1.07 o -12 1 1 87.00 90.48 1.36 o -11 1 1 100.60 93.70 1.65 o -10 1 1 236.72 230.25 1.86 o -9 1 1 220.24 194.93 2.07 o -8 1 1 306.37 298.99 3.17 o -7 1 1 62.81 63.19 0.71 o -6 1 1 644.19 688.91 3.55 o -5 1 1 916.57 988.29 6.10 o -4 1 1 2551.30 2483.48 21.01 o -3 1 1 706.34 759.59 2.59 o -2 1 1 155.01 167.90 1.02 o 1 1 1 2082.60 2139.70 16.15 o 2 1 1 899.88 931.38 10.32 o 3 1 1 524.74 545.55 6.66 o 4 1 1 80.95 79.40 0.79 o 5 1 1 6.84 11.90 0.33 o 6 1 1 15.29 13.73 0.38 o 7 1 1 243.38 248.12 1.83 o 8 1 1 102.39 111.07 1.07 o 9 1 1 61.28 58.32 0.80 o 10 1 1 78.68 75.80 1.11 o 11 1 1 26.06 28.59 0.86 o 12 1 1 363.74 354.44 4.31 o 13 1 1 307.73 301.74 3.95 o 14 1 1 135.38 127.84 3.02 o 15 1 1 13.52 16.04 1.33 o -15 2 1 5.85 5.83 1.60 o -14 2 1 35.84 34.67 1.70 o -13 2 1 14.02 15.00 1.01 o -12 2 1 48.65 49.03 1.07 o -11 2 1 2.39 4.12 0.66 o -10 2 1 101.46 104.90 1.10 o -9 2 1 28.12 29.97 0.68 o -8 2 1 23.33 21.88 0.53 o -7 2 1 244.34 251.53 2.38 o -6 2 1 354.42 339.57 2.77 o -5 2 1 1139.43 1147.08 5.40 o -4 2 1 365.56 402.18 3.44 o -3 2 1 1047.12 1058.13 4.20 o -2 2 1 292.33 305.09 1.11 o -1 2 1 236.01 262.33 2.70 o 0 2 1 4173.37 4335.23 22.12 o 1 2 1 3509.26 3594.80 32.19 o 2 2 1 1574.83 1533.57 7.92 o 3 2 1 547.54 600.27 8.00 o 4 2 1 797.11 825.22 7.69 o 5 2 1 113.36 125.43 1.00 o 6 2 1 101.27 94.49 1.36 o 7 2 1 95.97 96.38 0.94 o 8 2 1 38.35 39.23 0.65 o 9 2 1 279.99 261.50 1.69 o 10 2 1 216.81 212.17 2.11 o 11 2 1 30.55 33.98 0.87 o 12 2 1 43.53 47.91 1.03 o 13 2 1 6.62 7.74 0.91 o 14 2 1 11.79 13.37 1.33 o 15 2 1 5.40 5.30 1.55 o -15 3 1 27.11 28.29 1.75 o -14 3 1 10.29 11.55 1.55 o -13 3 1 38.49 40.80 1.22 o -12 3 1 106.51 105.36 1.89 o -11 3 1 14.82 15.65 0.78 o -10 3 1 36.66 35.60 0.85 o -9 3 1 148.99 140.22 1.80 o -8 3 1 148.72 140.39 1.34 o -7 3 1 404.37 401.93 2.77 o -6 3 1 81.22 93.97 0.63 o -5 3 1 515.71 494.95 2.97 o -4 3 1 305.51 322.59 4.47 o -3 3 1 69.79 61.36 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9 1 20.13 20.57 2.23 o -9 9 1 13.36 10.27 2.36 o -8 9 1 40.50 39.40 2.19 o -7 9 1 37.00 40.14 2.12 o -6 9 1 187.47 193.79 2.38 o -5 9 1 71.50 68.63 1.55 o -4 9 1 12.72 12.54 0.82 o -3 9 1 98.85 95.20 2.49 o -2 9 1 178.65 169.54 2.55 o -1 9 1 72.54 69.51 1.28 o 0 9 1 24.96 25.95 0.80 o 1 9 1 35.50 35.10 0.99 o 2 9 1 32.57 30.47 1.14 o 3 9 1 51.91 51.78 1.59 o 4 9 1 3.10 2.64 0.78 o 5 9 1 35.95 36.10 1.80 o 6 9 1 12.70 14.95 0.94 o 7 9 1 5.83 5.93 1.24 o 8 9 1 32.01 34.82 2.61 o 9 9 1 40.42 41.37 3.55 o 10 9 1 20.28 20.28 3.23 o -8 10 1 72.72 69.67 3.80 o -7 10 1 10.73 9.24 1.85 o -6 10 1 31.14 32.43 2.37 o -5 10 1 81.09 71.01 5.80 o -4 10 1 29.32 30.34 1.28 o -3 10 1 96.95 96.37 3.54 o -2 10 1 21.89 21.63 1.11 o -1 10 1 16.85 18.17 0.96 o 0 10 1 36.18 36.91 1.07 o 1 10 1 84.57 80.06 1.88 o 2 10 1 24.87 25.54 1.03 o 3 10 1 54.10 48.33 1.79 o 4 10 1 69.47 69.79 1.68 o 5 10 1 9.90 10.85 1.40 o 6 10 1 10.51 9.61 1.53 o 7 10 1 9.39 7.47 1.89 o 8 10 1 5.86 6.24 1.95 o -6 11 1 9.07 7.28 3.18 o 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