#------------------------------------------------------------------------------ #$Date: 2016-04-02 20:34:11 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180768 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/00/89/2008994.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_2008994_Fobs loop_ _publ_author_name 'Stenutz, R.' 'Shang, M.' 'Serianni, A. S.' _publ_section_title ; Methyl \b-lactoside (methyl 4-O-\b-D-galactopyranosyl-\b-D-glucopyranoside) methanol solvate ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1719 _journal_page_last 1721 _journal_volume 55 _journal_year 1999 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _exptl_crystal_F_000 416.00 _cod_data_source_file bk1465sup2.hkl _cod_data_source_block se9802 #BEGIN Tags that were not found in dictionaries: _shelx_title ' se9802 in P21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 99.94 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 4603.58 7633.51 96.69 o 2 0 0 1916.58 2162.60 13.37 o 3 0 0 107.68 117.31 3.87 o 4 0 0 111.92 101.98 3.43 o 5 0 0 101.55 101.69 4.03 o 1 1 0 5165.70 5747.33 106.99 o 2 1 0 845.42 912.84 7.51 o 3 1 0 102.21 101.09 3.67 o 4 1 0 24.74 21.13 0.72 o 5 1 0 38.86 37.46 1.15 o 1 2 0 6066.39 5963.59 49.88 o 2 2 0 75.67 73.82 2.46 o 3 2 0 364.60 341.72 4.53 o 4 2 0 36.02 36.41 0.93 o 5 2 0 94.55 90.00 5.11 o 1 3 0 2081.81 2233.52 18.73 o 2 3 0 91.59 90.75 6.36 o 3 3 0 177.00 180.36 3.37 o 4 3 0 34.44 38.33 2.55 o 5 3 0 4.81 5.41 0.71 o 0 4 0 3133.08 3504.88 32.67 o 1 4 0 1020.61 1023.36 14.24 o 2 4 0 685.78 713.45 5.41 o 3 4 0 1.56 3.90 0.77 o 4 4 0 156.51 152.78 6.20 o 5 4 0 12.33 11.55 0.71 o 1 5 0 119.42 110.15 1.77 o 2 5 0 142.01 140.95 2.47 o 3 5 0 101.36 103.88 2.77 o 4 5 0 7.13 8.39 0.59 o 5 5 0 85.86 78.60 2.25 o 0 6 0 1016.59 1071.51 12.07 o 1 6 0 1858.67 1784.74 7.00 o 2 6 0 343.76 329.35 4.45 o 3 6 0 44.10 43.32 1.16 o 4 6 0 13.00 15.53 0.68 o 5 6 0 18.26 18.71 0.83 o 1 7 0 198.48 223.00 2.68 o 2 7 0 97.47 90.95 2.12 o 3 7 0 15.07 15.79 0.80 o 4 7 0 107.44 108.47 9.68 o 5 7 0 16.02 18.42 1.27 o 0 8 0 6473.02 7198.39 93.11 o 1 8 0 346.32 373.09 3.62 o 2 8 0 308.77 305.61 3.84 o 3 8 0 133.05 142.75 5.16 o 4 8 0 54.53 53.92 2.26 o 5 8 0 34.99 34.59 2.93 o 1 9 0 1093.36 1107.41 10.31 o 2 9 0 781.43 748.34 11.13 o 3 9 0 65.04 64.33 1.86 o 4 9 0 49.17 50.89 2.39 o 5 9 0 53.20 53.89 1.54 o 0 10 0 2814.55 2775.06 30.57 o 1 10 0 286.54 264.07 5.29 o 2 10 0 40.45 46.20 1.23 o 3 10 0 200.62 184.78 6.18 o 4 10 0 111.25 115.73 4.18 o 5 10 0 29.57 30.26 0.99 o 1 11 0 1110.45 1149.79 14.33 o 2 11 0 87.49 89.26 6.27 o 3 11 0 123.50 124.33 3.50 o 4 11 0 89.13 85.14 3.81 o 0 12 0 696.70 617.69 4.99 o 1 12 0 421.91 415.93 10.69 o 2 12 0 142.27 158.37 6.75 o 3 12 0 54.21 57.98 1.82 o 4 12 0 84.71 84.19 2.39 o 1 13 0 551.72 574.58 5.28 o 2 13 0 194.06 218.71 7.85 o 3 13 0 315.95 317.14 6.68 o 4 13 0 118.07 108.54 4.57 o 0 14 0 290.13 294.21 3.78 o 1 14 0 8.74 4.17 0.67 o 2 14 0 23.91 22.21 0.64 o 3 14 0 54.43 53.60 1.48 o 4 14 0 10.10 9.78 0.69 o 1 15 0 18.22 16.57 0.50 o 2 15 0 19.61 22.53 0.64 o 3 15 0 175.57 170.24 6.32 o 4 15 0 25.00 24.76 2.19 o 0 16 0 337.56 341.88 6.45 o 1 16 0 9.85 16.44 1.80 o 2 16 0 25.02 23.73 0.68 o 3 16 0 4.78 3.78 0.54 o 4 16 0 9.60 9.17 0.63 o 1 17 0 12.70 12.05 6.67 o 2 17 0 0.62 1.82 0.78 o 3 17 0 2.70 2.18 0.51 o 4 17 0 4.24 5.51 0.61 o 0 18 0 40.90 40.75 1.36 o 1 18 0 170.92 134.38 18.29 o 2 18 0 42.18 40.81 1.15 o 3 18 0 139.29 150.69 6.74 o 4 18 0 21.64 21.54 1.13 o 1 19 0 125.62 119.27 3.56 o 2 19 0 80.42 71.80 2.03 o 3 19 0 3.13 2.25 0.55 o 4 19 0 11.26 12.63 0.85 o 0 20 0 474.88 441.45 5.76 o 1 20 0 20.20 13.68 7.45 o 2 20 0 143.99 143.83 3.64 o 3 20 0 6.18 5.94 0.61 o 1 21 0 211.62 191.80 5.82 o 2 21 0 78.87 78.31 2.60 o 3 21 0 22.73 21.67 0.85 o 0 22 0 108.56 107.55 6.06 o 1 22 0 13.07 7.55 4.40 o 2 22 0 21.44 23.38 4.28 o 3 22 0 48.61 54.65 1.56 o 1 23 0 38.95 30.42 5.12 o 2 23 0 34.93 30.79 2.17 o 3 23 0 30.07 29.78 1.00 o 0 24 0 71.78 68.91 2.07 o 1 24 0 33.02 27.54 3.84 o 2 24 0 19.22 15.79 4.24 o 3 24 0 71.61 81.74 2.25 o 1 25 0 11.21 8.51 1.29 o 2 25 0 14.99 15.65 3.19 o 0 26 0 29.47 26.72 0.89 o 1 26 0 4.90 2.01 1.30 o 2 26 0 8.55 7.95 1.31 o 1 27 0 72.18 72.96 1.96 o 2 27 0 0.81 0.28 0.67 o 0 28 0 143.00 144.87 7.79 o 1 28 0 7.98 8.25 2.51 o 1 29 0 4.07 0.69 0.90 o -5 0 1 5.45 6.94 0.80 o -4 0 1 22.74 22.30 0.97 o -3 0 1 399.30 441.16 7.01 o -2 0 1 7703.26 9802.61 135.38 o -1 0 1 3045.53 5156.86 19.58 o 0 0 1 154.63 163.41 2.96 o 1 0 1 175.39 192.22 3.27 o 2 0 1 1387.37 1421.27 11.17 o 3 0 1 155.32 150.34 4.41 o 4 0 1 104.52 93.00 3.50 o 5 0 1 55.36 56.86 2.14 o -5 1 1 3.92 3.09 0.55 o -4 1 1 17.85 17.46 0.66 o -3 1 1 317.56 381.76 5.82 o -2 1 1 1029.13 1161.52 6.83 o -1 1 1 9988.51 11049.69 1904.06 o 0 1 1 213.68 205.07 1.43 o 1 1 1 769.76 747.38 12.15 o 2 1 1 182.40 194.97 2.93 o 3 1 1 66.99 62.69 1.79 o 4 1 1 117.55 109.33 2.62 o 5 1 1 5.73 6.95 0.70 o -5 2 1 3.62 4.12 0.66 o -4 2 1 36.35 35.86 0.95 o -3 2 1 8.60 7.71 0.96 o -2 2 1 401.57 465.19 8.55 o -1 2 1 4797.13 5366.05 652.84 o 0 2 1 884.84 897.05 8.85 o 1 2 1 1607.89 1579.66 6.27 o 2 2 1 62.59 66.27 1.80 o 3 2 1 158.41 157.65 6.77 o 4 2 1 15.68 16.09 0.86 o 5 2 1 39.98 36.75 1.19 o -5 3 1 3.65 3.56 0.55 o -4 3 1 28.11 29.45 1.65 o -3 3 1 327.46 352.32 12.30 o -2 3 1 230.40 255.45 3.41 o -1 3 1 1147.43 1121.85 68.37 o 0 3 1 11.02 12.68 0.62 o 1 3 1 1140.68 1046.60 5.12 o 2 3 1 205.12 216.01 3.08 o 3 3 1 71.31 77.77 2.19 o 4 3 1 56.91 53.37 4.92 o 5 3 1 18.63 18.32 1.97 o -5 4 1 23.68 23.56 0.82 o -4 4 1 0.94 0.57 0.44 o -3 4 1 234.19 244.28 3.87 o -2 4 1 186.63 223.66 4.48 o -1 4 1 1253.07 1263.66 129.39 o 0 4 1 76.43 67.70 0.96 o 1 4 1 228.22 230.09 8.35 o 2 4 1 119.99 110.59 2.30 o 3 4 1 30.99 27.15 0.78 o 4 4 1 116.31 113.79 4.54 o 5 4 1 29.14 29.65 1.03 o -5 5 1 0.27 0.17 0.51 o -4 5 1 22.64 21.61 0.71 o -3 5 1 304.25 298.44 4.27 o -2 5 1 18.13 13.98 0.50 o -1 5 1 499.01 483.76 26.05 o 0 5 1 86.21 84.88 1.25 o 1 5 1 139.38 135.89 2.03 o 2 5 1 3.40 3.38 0.30 o 3 5 1 161.85 149.46 3.22 o 4 5 1 57.57 58.06 4.12 o 5 5 1 28.19 30.46 2.53 o -5 6 1 15.16 14.06 0.73 o -4 6 1 80.21 74.45 5.01 o -3 6 1 180.53 166.45 3.26 o -2 6 1 417.55 450.75 4.39 o -1 6 1 525.31 505.24 9.32 o 0 6 1 950.41 928.34 3.35 o 1 6 1 278.81 251.63 24.64 o 2 6 1 2.55 2.93 0.30 o 3 6 1 4.36 4.63 0.43 o 4 6 1 323.82 307.59 5.38 o 5 6 1 27.95 27.12 1.01 o -5 7 1 0.07 0.10 0.52 o -4 7 1 3.90 4.32 0.52 o -3 7 1 79.65 74.52 5.03 o -2 7 1 862.18 895.58 7.69 o -1 7 1 660.86 598.00 7.02 o 0 7 1 773.55 774.11 4.89 o 1 7 1 761.63 750.24 5.12 o 2 7 1 147.34 150.40 7.10 o 3 7 1 186.07 191.29 3.73 o 4 7 1 20.10 20.90 0.79 o -5 8 1 5.14 6.18 0.60 o -4 8 1 71.14 71.20 2.60 o -3 8 1 4.26 5.31 0.91 o -2 8 1 104.57 92.83 2.16 o -1 8 1 281.79 237.56 2.82 o 0 8 1 307.36 287.71 3.05 o 1 8 1 304.77 303.63 3.51 o 2 8 1 235.20 239.57 7.64 o 3 8 1 430.87 408.33 11.63 o 4 8 1 104.61 99.03 4.67 o -5 9 1 0.45 0.84 0.66 o -4 9 1 48.94 49.66 1.70 o -3 9 1 439.96 441.34 5.44 o -2 9 1 991.83 1048.53 17.52 o -1 9 1 229.27 221.97 2.83 o 0 9 1 3045.14 3268.27 9.23 o 1 9 1 736.66 688.53 10.92 o 2 9 1 195.73 200.04 3.35 o 3 9 1 216.11 209.76 4.01 o 4 9 1 86.34 77.21 6.74 o -5 10 1 5.75 5.24 0.64 o -4 10 1 142.21 142.84 3.66 o -3 10 1 318.28 326.78 4.88 o -2 10 1 489.35 540.18 5.49 o -1 10 1 441.95 448.57 7.01 o 0 10 1 867.21 985.68 6.26 o 1 10 1 116.96 139.42 2.48 o 2 10 1 275.51 302.49 5.47 o 3 10 1 204.25 213.87 4.11 o 4 10 1 66.39 64.46 2.55 o -5 11 1 34.89 34.89 1.90 o -4 11 1 0.46 0.45 0.52 o -3 11 1 340.40 349.38 7.80 o -2 11 1 1231.98 1211.46 13.93 o -1 11 1 1763.78 1894.16 29.92 o 0 11 1 1766.98 1865.86 9.10 o 1 11 1 1051.22 978.86 11.91 o 2 11 1 324.76 304.67 4.22 o 3 11 1 483.24 491.39 6.22 o 4 11 1 0.73 0.88 0.53 o -5 12 1 50.55 50.45 1.56 o -4 12 1 100.14 91.63 2.60 o -3 12 1 37.44 38.57 1.05 o -2 12 1 235.64 248.22 3.83 o -1 12 1 1761.54 1909.75 9.45 o 0 12 1 91.79 105.24 1.81 o 1 12 1 85.87 88.48 2.13 o 2 12 1 326.54 339.04 4.59 o 3 12 1 36.05 32.33 2.40 o 4 12 1 23.63 22.34 0.97 o -4 13 1 25.35 24.34 0.84 o -3 13 1 87.20 85.01 2.24 o -2 13 1 172.86 192.05 3.47 o -1 13 1 450.27 422.27 14.92 o 0 13 1 123.57 135.16 1.81 o 1 13 1 3.71 2.21 0.32 o 2 13 1 309.72 310.57 4.79 o 3 13 1 132.64 140.84 6.15 o 4 13 1 29.44 28.61 0.93 o -4 14 1 111.73 105.90 3.58 o -3 14 1 2.94 3.45 0.44 o -2 14 1 226.60 233.69 3.89 o -1 14 1 12.16 13.86 0.48 o 0 14 1 192.72 183.91 2.31 o 1 14 1 218.71 244.06 3.70 o 2 14 1 166.20 169.56 3.47 o 3 14 1 52.58 46.06 1.33 o 4 14 1 62.83 59.91 3.22 o -4 15 1 10.04 10.70 1.81 o -3 15 1 65.44 67.22 2.05 o -2 15 1 13.38 7.89 1.29 o -1 15 1 295.72 261.39 3.89 o 0 15 1 142.91 129.38 2.31 o 1 15 1 19.38 18.00 1.07 o 2 15 1 20.19 21.58 1.47 o 3 15 1 2.34 3.35 1.31 o 4 15 1 55.70 57.81 1.51 o -4 16 1 19.02 18.51 0.80 o -3 16 1 1.94 1.62 0.47 o -2 16 1 163.52 176.28 3.62 o -1 16 1 58.59 58.30 1.65 o 0 16 1 87.50 95.95 1.88 o 1 16 1 99.74 93.15 2.46 o 2 16 1 44.35 43.15 2.91 o 3 16 1 31.00 30.91 0.97 o 4 16 1 11.38 10.30 0.69 o -4 17 1 5.22 4.94 0.80 o -3 17 1 18.30 18.71 0.79 o -2 17 1 132.08 134.30 3.20 o -1 17 1 1.60 1.76 0.54 o 0 17 1 140.97 136.97 2.59 o 1 17 1 4.95 4.76 0.43 o 2 17 1 29.42 30.64 0.81 o 3 17 1 8.09 7.89 0.60 o 4 17 1 12.91 12.58 1.04 o -4 18 1 34.59 35.82 1.11 o -3 18 1 11.64 11.91 0.66 o -2 18 1 20.60 21.45 2.87 o -1 18 1 23.63 22.02 0.66 o 0 18 1 556.99 536.49 6.72 o 1 18 1 475.87 497.50 5.96 o 2 18 1 27.31 28.69 1.35 o 3 18 1 40.31 39.32 1.28 o 4 18 1 12.67 12.27 1.25 o -4 19 1 1.19 1.63 0.58 o -3 19 1 32.91 32.93 1.00 o -2 19 1 79.12 70.55 9.16 o -1 19 1 181.31 179.60 3.71 o 0 19 1 118.26 114.64 2.11 o 1 19 1 472.34 458.80 5.93 o 2 19 1 241.47 239.31 4.61 o 3 19 1 175.98 171.36 14.80 o -4 20 1 27.13 29.23 2.20 o -3 20 1 30.22 29.47 0.88 o -2 20 1 66.96 66.64 3.42 o -1 20 1 26.70 26.57 0.77 o 0 20 1 115.11 113.55 2.42 o 1 20 1 171.05 165.56 5.58 o 2 20 1 47.62 53.24 1.47 o 3 20 1 16.60 17.50 0.81 o -3 21 1 1.80 1.93 0.91 o -2 21 1 34.21 28.90 6.02 o -1 21 1 57.56 56.82 1.57 o 0 21 1 214.68 214.31 2.97 o 1 21 1 338.95 314.02 5.28 o 2 21 1 58.12 55.24 1.56 o 3 21 1 34.27 36.96 1.22 o -3 22 1 34.23 37.71 1.04 o -2 22 1 3.68 2.39 1.60 o -1 22 1 20.79 15.74 2.01 o 0 22 1 102.49 102.79 3.71 o 1 22 1 163.85 149.35 3.89 o 2 22 1 187.73 184.18 4.46 o 3 22 1 12.19 14.84 1.09 o -3 23 1 10.09 8.14 0.69 o -2 23 1 23.96 25.89 0.84 o -1 23 1 46.97 46.87 1.34 o 0 23 1 436.05 416.80 5.69 o 1 23 1 289.54 277.56 9.47 o 2 23 1 115.82 118.59 3.49 o 3 23 1 57.69 60.47 1.66 o -3 24 1 31.16 35.06 1.15 o -2 24 1 2.24 0.66 0.62 o -1 24 1 227.17 229.91 8.88 o 0 24 1 57.66 49.47 3.83 o 1 24 1 76.06 80.17 2.20 o 2 24 1 148.66 153.07 4.25 o -3 25 1 24.33 27.21 1.38 o -2 25 1 12.47 12.80 0.98 o -1 25 1 41.45 38.67 20.47 o 0 25 1 159.31 163.90 3.22 o 1 25 1 25.28 23.75 0.84 o 2 25 1 67.95 72.22 1.99 o -2 26 1 11.71 9.94 0.75 o -1 26 1 21.63 17.57 9.82 o 0 26 1 124.21 108.77 9.97 o 1 26 1 53.92 49.83 1.45 o 2 26 1 50.85 54.57 1.56 o -2 27 1 1.01 0.12 0.70 o -1 27 1 66.57 61.50 5.95 o 0 27 1 17.30 14.32 5.64 o 1 27 1 35.73 39.24 1.07 o 2 27 1 95.65 99.74 7.34 o -1 28 1 35.70 31.86 13.88 o 0 28 1 8.65 8.48 1.91 o 1 28 1 1.36 1.10 0.77 o -1 29 1 43.40 38.35 7.74 o 0 29 1 4.04 3.74 1.03 o -5 0 2 40.50 38.01 1.72 o -4 0 2 160.18 180.04 5.38 o -3 0 2 461.38 540.20 7.95 o -2 0 2 0.60 0.55 0.34 o -1 0 2 1297.36 1249.37 8.16 o 0 0 2 11.11 11.32 0.34 o 1 0 2 454.71 407.73 5.20 o 2 0 2 172.28 177.02 4.24 o 3 0 2 684.69 698.28 9.97 o 4 0 2 102.83 92.15 3.61 o -5 1 2 8.53 9.10 0.66 o -4 1 2 24.19 26.18 0.73 o -3 1 2 404.57 460.38 11.12 o -2 1 2 454.13 454.42 9.97 o -1 1 2 387.18 386.64 25.80 o 0 1 2 1564.35 1523.22 6.71 o 1 1 2 2036.68 1924.59 9.21 o 2 1 2 53.76 55.36 1.45 o 3 1 2 105.58 113.08 3.08 o 4 1 2 75.98 75.84 2.15 o -5 2 2 18.43 16.40 0.84 o -4 2 2 2.34 2.16 0.44 o -3 2 2 157.26 161.93 3.13 o -2 2 2 826.30 868.85 22.32 o -1 2 2 433.35 439.39 24.05 o 0 2 2 232.81 220.39 1.62 o 1 2 2 351.12 373.96 9.46 o 2 2 2 77.99 67.85 1.60 o 3 2 2 38.51 36.45 1.03 o 4 2 2 33.06 34.37 0.97 o -5 3 2 3.99 2.10 0.53 o -4 3 2 82.14 85.96 5.59 o -3 3 2 342.52 347.29 4.51 o -2 3 2 63.53 66.52 2.19 o -1 3 2 1143.73 1026.04 26.59 o 0 3 2 397.71 387.50 3.43 o 1 3 2 207.52 194.93 2.63 o 2 3 2 198.90 193.12 3.18 o 3 3 2 108.42 108.54 3.95 o 4 3 2 107.53 105.72 3.06 o -5 4 2 0.10 0.91 0.47 o -4 4 2 101.16 102.45 2.50 o -3 4 2 22.88 31.49 3.15 o -2 4 2 1378.45 1379.14 37.92 o -1 4 2 228.53 221.02 2.54 o 0 4 2 422.47 401.32 4.60 o 1 4 2 226.54 208.10 3.04 o 2 4 2 373.08 384.98 4.50 o 3 4 2 158.98 159.49 3.51 o 4 4 2 8.89 7.42 0.63 o -5 5 2 0.23 1.26 0.46 o -4 5 2 25.63 27.06 0.91 o -3 5 2 630.54 665.27 10.40 o -2 5 2 34.77 38.30 1.11 o -1 5 2 1047.20 1038.16 8.43 o 0 5 2 470.56 451.38 3.20 o 1 5 2 1355.68 1447.08 7.49 o 2 5 2 171.15 179.00 3.13 o 3 5 2 440.51 427.52 6.88 o 4 5 2 117.35 111.42 2.88 o -5 6 2 2.04 2.77 0.51 o -4 6 2 25.78 23.80 0.97 o -3 6 2 160.35 168.75 4.00 o -2 6 2 198.60 202.49 5.43 o -1 6 2 49.20 56.40 1.96 o 0 6 2 2617.64 2513.17 7.99 o 1 6 2 422.33 425.91 6.49 o 2 6 2 465.41 467.02 5.06 o 3 6 2 66.65 66.98 1.88 o 4 6 2 9.84 9.20 0.64 o -5 7 2 2.16 2.23 0.54 o -4 7 2 169.23 167.68 10.71 o 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