#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/77/2017716.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_2017716_Fobs loop_ _publ_author_name 'Allscher, Thorsten' 'Kl\"ufers, Peter' _publ_section_title ; Methyl \b-D-fructopyranoside ; _journal_coeditor_code JZ3186 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o321 _journal_page_last o323 _journal_volume 66 _journal_year 2010 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.477 _cell_angle_gamma 90.000 _cell_length_a 14.9990 _cell_length_b 5.4114 _cell_length_c 10.8287 _exptl_crystal_F_000 416.00 _reflns_d_resolution_high 0.8013 _[local]_cod_data_source_file jz3186Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' no087 in C 1 2 1 (Nr. 5)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 99.76 _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, -z' 'x+1/2, y+1/2, z' '-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 4 0 0 1156.29 984.97 6.14 o 6 0 0 731.20 673.43 79.24 o 8 0 0 10.67 5.80 1.37 o 10 0 0 106.84 98.48 9.29 o 12 0 0 494.53 499.60 34.68 o 14 0 0 269.39 261.14 14.34 o 16 0 0 126.90 141.74 8.14 o 18 0 0 68.34 71.36 6.93 o 3 1 0 305.02 296.08 2.21 o 5 1 0 1083.69 1190.40 33.34 o 7 1 0 903.14 845.49 32.61 o 9 1 0 230.33 227.71 7.70 o 11 1 0 193.35 169.80 4.11 o 13 1 0 721.27 711.95 9.76 o 15 1 0 274.91 273.66 6.80 o 17 1 0 568.17 576.16 14.64 o 0 2 0 763.80 684.20 8.11 o 2 2 0 3063.64 2655.60 14.23 o 4 2 0 1962.43 2107.53 20.76 o 6 2 0 31.70 30.36 1.50 o 8 2 0 773.49 838.32 5.83 o 10 2 0 1042.79 1048.81 11.40 o 12 2 0 415.30 420.32 7.06 o 14 2 0 10.92 7.79 2.79 o 16 2 0 182.29 172.33 8.68 o 1 3 0 11.80 10.22 0.82 o 3 3 0 252.16 238.90 14.67 o 5 3 0 219.86 212.91 16.74 o 7 3 0 1744.39 1707.87 132.27 o 9 3 0 2111.05 2050.53 154.11 o 11 3 0 126.18 131.60 13.16 o 13 3 0 29.95 37.84 4.99 o 15 3 0 133.81 138.02 6.01 o 0 4 0 903.64 906.71 90.82 o 2 4 0 83.95 85.69 2.91 o 4 4 0 403.74 371.17 4.88 o 6 4 0 1033.28 979.84 55.92 o 8 4 0 601.59 588.89 46.68 o 10 4 0 53.13 45.40 3.79 o 12 4 0 94.84 95.93 7.03 o 14 4 0 118.81 126.80 10.49 o 1 5 0 28.31 27.68 2.69 o 3 5 0 434.91 395.13 38.52 o 5 5 0 23.37 17.77 3.02 o 7 5 0 360.32 323.33 29.46 o 9 5 0 20.84 21.50 3.46 o 11 5 0 2.14 -1.82 4.84 o 0 6 0 223.26 231.52 10.60 o 2 6 0 706.74 765.80 20.25 o 4 6 0 155.00 151.51 9.44 o 6 6 0 10.05 7.61 3.04 o 8 6 0 133.38 149.04 18.35 o -18 0 1 191.77 204.71 10.49 o -16 0 1 252.00 269.12 10.73 o -14 0 1 49.96 51.49 3.85 o -12 0 1 14.63 11.52 4.15 o -10 0 1 90.62 75.87 7.79 o -8 0 1 65.93 61.66 8.54 o -6 0 1 1754.04 1626.70 199.42 o -4 0 1 1791.85 1524.42 30.43 o 6 0 1 1359.59 1346.31 85.94 o 8 0 1 383.09 405.91 23.13 o 10 0 1 636.17 632.82 30.94 o 12 0 1 3.78 5.89 1.93 o 14 0 1 6.70 7.18 2.20 o 16 0 1 5.16 5.15 2.60 o 18 0 1 12.98 14.05 3.11 o -17 1 1 221.44 213.93 23.44 o -15 1 1 95.54 93.40 14.64 o -13 1 1 48.36 47.05 10.11 o -11 1 1 535.98 463.09 8.15 o -9 1 1 448.04 374.96 5.31 o -7 1 1 1111.61 944.96 9.56 o -5 1 1 377.82 352.50 21.27 o -3 1 1 810.57 806.29 30.85 o -1 1 1 1405.41 1326.30 70.92 o 1 1 1 6065.83 5950.19 218.71 o 3 1 1 1238.00 1278.98 10.49 o 5 1 1 675.36 703.31 21.47 o 7 1 1 1035.72 1084.90 11.45 o 9 1 1 234.08 236.29 5.60 o 11 1 1 42.20 48.09 1.81 o 13 1 1 12.11 14.20 1.97 o 15 1 1 64.40 65.15 5.98 o 17 1 1 156.97 174.84 5.00 o -16 2 1 100.37 97.23 14.67 o -14 2 1 56.03 59.29 10.42 o -12 2 1 330.66 346.63 6.15 o -10 2 1 1016.18 1065.45 9.36 o -8 2 1 24.32 22.62 1.10 o -6 2 1 238.36 243.25 3.83 o -4 2 1 422.42 510.61 15.66 o -2 2 1 585.53 541.05 22.89 o 0 2 1 1322.36 1284.46 10.48 o 2 2 1 2395.75 2436.38 66.92 o 4 2 1 1909.37 2264.13 60.47 o 6 2 1 839.44 902.18 26.33 o 8 2 1 3.31 2.66 0.57 o 10 2 1 971.48 997.60 10.12 o 12 2 1 45.75 46.01 2.62 o 14 2 1 196.30 186.99 5.53 o 16 2 1 73.30 72.38 10.17 o -15 3 1 66.77 78.95 9.41 o -13 3 1 243.66 234.35 15.99 o -11 3 1 663.32 623.28 52.54 o -9 3 1 649.41 606.20 41.01 o -7 3 1 1656.50 1764.72 11.13 o -5 3 1 167.01 178.48 2.76 o -3 3 1 438.65 449.13 4.89 o -1 3 1 64.62 50.57 1.38 o 1 3 1 214.54 198.69 11.40 o 3 3 1 22.88 17.45 0.66 o 5 3 1 355.72 334.72 21.04 o 7 3 1 96.19 99.57 9.94 o 9 3 1 570.51 535.06 30.87 o 11 3 1 76.63 72.92 4.20 o 13 3 1 121.05 125.55 15.78 o 15 3 1 76.69 77.57 4.90 o -14 4 1 30.01 28.93 5.76 o -12 4 1 48.79 47.21 4.08 o -10 4 1 10.48 10.70 2.87 o -8 4 1 242.47 255.72 31.05 o -6 4 1 224.32 199.35 33.19 o -4 4 1 65.96 71.56 2.61 o -2 4 1 90.15 92.72 2.62 o 0 4 1 65.16 73.35 5.47 o 2 4 1 539.97 465.87 21.66 o 4 4 1 379.59 390.87 18.84 o 6 4 1 41.42 41.98 4.19 o 8 4 1 459.32 435.21 11.47 o 10 4 1 308.93 296.17 13.59 o 12 4 1 34.38 36.22 6.06 o 14 4 1 134.72 151.44 6.58 o -11 5 1 36.91 41.93 9.06 o -9 5 1 78.77 75.65 6.49 o -7 5 1 208.15 205.72 18.01 o -5 5 1 330.21 300.53 27.79 o -3 5 1 87.26 94.67 4.80 o -1 5 1 103.95 89.64 6.18 o 1 5 1 87.71 69.95 4.10 o 3 5 1 135.54 120.32 7.11 o 5 5 1 154.12 137.69 5.26 o 7 5 1 44.67 36.67 3.74 o 9 5 1 11.75 9.46 3.03 o 11 5 1 33.57 33.13 3.97 o -8 6 1 22.13 23.37 7.76 o -6 6 1 2.91 2.08 2.88 o -4 6 1 26.15 23.80 7.31 o -2 6 1 220.61 246.11 7.67 o 0 6 1 48.19 49.56 5.83 o 2 6 1 446.65 477.79 9.45 o 4 6 1 15.38 17.76 3.42 o 6 6 1 23.50 25.35 3.65 o 8 6 1 24.89 23.53 3.77 o -18 0 2 532.75 609.21 16.86 o -16 0 2 127.39 135.28 7.94 o -14 0 2 50.02 51.00 3.73 o -12 0 2 188.99 153.95 16.73 o -10 0 2 4.18 2.32 1.35 o -8 0 2 12.04 12.30 3.48 o -6 0 2 132.70 169.18 10.63 o -4 0 2 8969.95 8682.64 174.29 o -2 0 2 41.63 39.94 1.09 o 2 0 2 422.51 428.66 4.18 o 4 0 2 174.68 180.56 2.95 o 6 0 2 2034.96 2073.13 49.76 o 8 0 2 0.81 4.01 1.43 o 10 0 2 39.64 44.34 2.60 o 12 0 2 28.93 27.89 2.16 o 14 0 2 71.47 64.08 2.96 o 16 0 2 14.95 11.98 2.90 o -17 1 2 492.33 543.66 56.40 o -15 1 2 110.97 108.20 4.72 o -13 1 2 44.26 47.35 6.19 o -11 1 2 186.66 159.61 3.69 o -9 1 2 32.52 24.96 1.60 o -7 1 2 823.33 736.80 6.88 o -5 1 2 6392.65 6405.86 140.79 o -3 1 2 4048.70 4141.43 52.77 o -1 1 2 6436.07 6543.78 107.80 o 1 1 2 270.37 296.69 2.49 o 3 1 2 9952.35 9856.58 80.56 o 5 1 2 656.12 778.94 15.05 o 7 1 2 849.85 853.10 8.18 o 9 1 2 638.76 700.55 8.54 o 11 1 2 128.03 113.21 2.66 o 13 1 2 1290.24 1290.72 11.12 o 15 1 2 337.48 346.28 6.45 o 17 1 2 13.51 15.72 2.62 o -16 2 2 161.51 155.53 21.78 o -14 2 2 273.31 247.20 16.74 o -12 2 2 362.10 330.12 22.47 o -10 2 2 758.54 766.27 11.86 o -8 2 2 30.85 33.61 1.60 o -6 2 2 329.46 329.28 12.59 o -4 2 2 1264.76 1321.36 43.10 o -2 2 2 3363.61 3656.13 48.54 o 0 2 2 117.09 110.20 2.07 o 2 2 2 232.77 224.44 2.84 o 4 2 2 7047.99 7669.61 263.98 o 6 2 2 265.17 268.88 8.14 o 8 2 2 1205.83 1297.42 35.00 o 10 2 2 91.89 90.87 4.02 o 12 2 2 781.60 749.92 10.81 o 14 2 2 14.99 11.09 2.07 o 16 2 2 32.12 26.84 4.94 o -15 3 2 11.01 11.22 5.52 o -13 3 2 19.09 15.46 3.11 o -11 3 2 554.63 541.26 44.17 o -9 3 2 3013.47 2907.21 252.56 o -7 3 2 439.85 494.48 5.95 o -5 3 2 253.42 318.56 26.39 o -3 3 2 1139.93 1177.34 55.98 o -1 3 2 731.34 662.57 22.33 o 1 3 2 325.78 299.44 15.36 o 3 3 2 343.86 327.89 5.68 o 5 3 2 98.24 100.50 1.89 o 7 3 2 126.17 108.12 7.49 o 9 3 2 90.79 85.90 4.08 o 11 3 2 433.17 413.99 8.45 o 13 3 2 105.15 122.01 5.46 o 15 3 2 16.24 16.40 3.96 o -14 4 2 112.36 126.42 10.57 o -12 4 2 124.65 125.42 6.59 o -10 4 2 28.85 24.57 4.04 o -8 4 2 192.85 195.14 16.35 o -6 4 2 261.33 270.53 13.31 o -4 4 2 174.21 193.29 3.97 o -2 4 2 57.10 62.68 2.27 o 0 4 2 189.00 199.03 10.16 o 2 4 2 761.48 752.53 19.05 o 4 4 2 109.65 104.98 4.06 o 6 4 2 1971.90 1863.11 58.15 o 8 4 2 251.02 236.00 6.54 o 10 4 2 230.64 239.43 12.59 o 12 4 2 181.66 181.87 6.62 o 14 4 2 173.73 185.01 12.52 o -11 5 2 86.58 83.46 8.47 o -9 5 2 182.87 184.22 17.16 o -7 5 2 321.78 324.10 31.68 o -5 5 2 242.50 225.23 22.24 o -3 5 2 564.97 565.14 8.61 o -1 5 2 3.75 3.54 1.31 o 1 5 2 57.24 51.48 2.49 o 3 5 2 418.41 392.77 13.59 o 5 5 2 120.62 117.18 4.87 o 7 5 2 261.07 249.03 7.04 o 9 5 2 116.22 122.15 5.46 o 11 5 2 134.67 156.53 6.48 o -8 6 2 18.95 23.50 7.24 o -6 6 2 17.11 14.50 3.16 o -4 6 2 221.60 205.38 26.02 o -2 6 2 704.70 737.46 12.49 o 0 6 2 115.06 118.10 4.36 o 2 6 2 61.18 66.68 4.19 o 4 6 2 86.58 78.87 4.68 o 6 6 2 54.94 53.94 4.17 o -18 0 3 161.03 178.39 9.81 o -16 0 3 569.77 612.63 15.31 o -14 0 3 464.15 440.40 45.69 o -12 0 3 1110.07 1047.74 124.74 o -10 0 3 44.04 34.89 5.39 o -8 0 3 0.93 6.86 1.50 o -6 0 3 132.46 183.73 11.59 o -4 0 3 39.03 35.97 1.19 o -2 0 3 0.50 5.18 0.93 o 0 0 3 879.81 878.37 8.20 o 2 0 3 428.17 433.42 5.50 o 4 0 3 2139.46 2207.91 10.28 o 6 0 3 873.79 1048.68 8.55 o 8 0 3 264.35 260.90 4.11 o 10 0 3 619.40 630.60 7.89 o 12 0 3 124.76 137.51 5.01 o 14 0 3 78.01 76.13 3.27 o 16 0 3 42.01 44.81 5.17 o -17 1 3 38.39 36.69 8.73 o -15 1 3 130.38 122.28 7.44 o -13 1 3 345.36 331.87 30.25 o -11 1 3 31.79 29.28 2.69 o -9 1 3 282.91 262.88 8.39 o -7 1 3 1876.64 1811.64 11.19 o -5 1 3 6024.80 6125.81 174.23 o -3 1 3 2123.80 2221.72 31.85 o -1 1 3 1207.18 1224.85 6.19 o 1 1 3 1803.07 1964.99 17.02 o 3 1 3 897.72 878.30 4.21 o 5 1 3 4710.68 4894.22 18.96 o 7 1 3 335.15 338.19 7.11 o 9 1 3 150.73 182.97 3.62 o 11 1 3 84.06 77.99 2.43 o 13 1 3 203.77 197.45 5.06 o 15 1 3 52.47 55.64 2.81 o 17 1 3 40.99 43.25 3.26 o -16 2 3 244.64 247.86 32.27 o -14 2 3 303.65 278.67 25.27 o -12 2 3 115.63 126.08 14.59 o -10 2 3 244.61 222.44 6.19 o -8 2 3 124.84 124.42 3.92 o -6 2 3 85.31 83.71 4.24 o -4 2 3 4422.31 4910.95 80.79 o -2 2 3 37.23 32.76 0.98 o 0 2 3 594.78 665.98 5.24 o 2 2 3 235.14 258.85 2.89 o 4 2 3 1057.17 1146.60 9.35 o 6 2 3 314.65 333.72 6.07 o 8 2 3 189.47 193.27 5.41 o 10 2 3 78.57 72.09 2.92 o 12 2 3 540.41 533.76 7.41 o 14 2 3 52.41 47.33 2.99 o 16 2 3 10.37 9.06 2.53 o -15 3 3 133.55 153.27 12.38 o -13 3 3 225.52 210.96 19.82 o -11 3 3 414.29 369.02 32.47 o -9 3 3 257.40 275.41 6.87 o -7 3 3 348.85 369.06 5.71 o -5 3 3 341.52 291.49 12.49 o -3 3 3 699.93 680.56 30.67 o -1 3 3 0.75 1.60 1.03 o 1 3 3 96.59 81.34 2.50 o 3 3 3 284.61 290.37 4.46 o 5 3 3 104.35 97.97 3.62 o 7 3 3 2.65 2.76 2.81 o 9 3 3 1.35 0.82 2.25 o 11 3 3 66.79 71.76 3.20 o 13 3 3 452.22 472.61 9.84 o 15 3 3 42.85 51.70 4.46 o -14 4 3 81.49 82.07 13.27 o -12 4 3 25.07 18.34 3.34 o -10 4 3 44.43 37.93 6.98 o -8 4 3 330.94 287.75 38.22 o -6 4 3 265.28 271.16 9.42 o -4 4 3 294.00 311.54 7.86 o -2 4 3 277.83 262.86 14.30 o 0 4 3 455.48 435.91 17.50 o 2 4 3 447.46 410.35 16.54 o 4 4 3 36.83 32.74 1.88 o 6 4 3 69.06 60.01 5.74 o 8 4 3 36.92 40.91 3.50 o 10 4 3 5.77 5.87 2.64 o 12 4 3 4.75 6.81 3.08 o -11 5 3 132.87 142.89 13.56 o -9 5 3 46.86 42.65 8.57 o -7 5 3 87.46 80.76 10.25 o -5 5 3 226.19 192.60 19.95 o -3 5 3 360.31 381.78 7.47 o -1 5 3 332.81 345.64 5.00 o 1 5 3 148.43 136.16 5.84 o 3 5 3 160.21 165.34 5.45 o 5 5 3 166.61 163.60 5.63 o 7 5 3 16.59 12.71 3.01 o 9 5 3 92.04 82.66 8.35 o 11 5 3 57.25 58.24 6.60 o -8 6 3 14.34 11.09 3.42 o -6 6 3 2.44 1.12 2.98 o -4 6 3 37.40 43.47 4.22 o -2 6 3 21.48 21.03 2.71 o 0 6 3 10.54 10.05 2.35 o 2 6 3 51.46 49.49 3.76 o 4 6 3 1.48 1.26 3.00 o 6 6 3 0.48 -0.03 3.28 o -18 0 4 126.33 136.71 8.48 o -16 0 4 120.48 126.91 7.59 o -14 0 4 371.32 324.54 45.81 o -12 0 4 379.74 340.70 39.06 o -10 0 4 362.00 350.03 14.89 o -8 0 4 65.67 52.05 3.08 o -6 0 4 624.77 597.73 35.08 o -4 0 4 374.10 437.27 3.08 o -2 0 4 3457.36 3487.04 164.42 o 0 0 4 456.02 526.36 5.32 o 2 0 4 2812.83 2941.36 12.93 o 4 0 4 2.79 8.09 1.28 o 6 0 4 2.59 0.01 0.93 o 8 0 4 692.06 794.75 8.81 o 10 0 4 523.38 556.03 8.86 o 12 0 4 1012.61 1030.89 12.11 o 14 0 4 37.90 39.38 3.39 o 16 0 4 5.66 5.87 3.74 o -17 1 4 40.43 42.41 7.33 o -15 1 4 106.99 95.10 16.49 o -13 1 4 267.71 231.58 29.37 o -11 1 4 263.70 220.46 4.97 o -9 1 4 268.22 224.31 4.88 o -7 1 4 479.50 430.41 12.87 o -5 1 4 3328.89 3521.81 14.21 o -3 1 4 1551.73 1638.78 24.02 o -1 1 4 1282.79 1282.05 27.81 o 1 1 4 1325.46 1398.65 10.35 o 3 1 4 2324.63 2581.97 25.56 o 5 1 4 498.90 537.03 7.50 o 7 1 4 631.56 623.93 4.61 o 9 1 4 66.13 70.55 1.91 o 11 1 4 16.74 18.38 1.60 o 13 1 4 227.28 229.87 4.62 o 15 1 4 138.36 134.91 3.96 o -16 2 4 117.71 124.81 13.72 o -14 2 4 225.41 222.76 28.86 o -12 2 4 477.37 455.25 50.37 o -10 2 4 89.53 79.90 3.72 o -8 2 4 385.91 399.92 15.09 o -6 2 4 1798.53 2022.85 12.67 o -4 2 4 402.61 461.94 4.50 o -2 2 4 1506.01 1740.86 35.58 o 0 2 4 296.29 326.13 4.08 o 2 2 4 571.32 581.01 6.12 o 4 2 4 4676.99 4981.38 14.57 o 6 2 4 536.52 566.07 6.16 o 8 2 4 660.06 715.26 10.48 o 10 2 4 445.25 421.76 6.35 o 12 2 4 145.81 141.83 6.22 o 14 2 4 48.28 43.67 2.97 o -15 3 4 101.81 100.85 9.70 o -13 3 4 101.82 95.26 11.13 o -11 3 4 110.25 110.66 9.05 o -9 3 4 401.51 374.43 24.80 o -7 3 4 57.51 51.12 3.62 o -5 3 4 11.98 12.65 1.23 o -3 3 4 869.71 925.61 18.46 o -1 3 4 121.93 140.46 3.15 o 1 3 4 784.18 813.58 9.46 o 3 3 4 258.02 282.31 3.05 o 5 3 4 250.62 230.09 6.87 o 7 3 4 98.62 112.36 4.31 o 9 3 4 5.72 6.05 2.33 o 11 3 4 228.16 223.15 5.19 o 13 3 4 13.94 15.18 2.32 o -14 4 4 322.74 357.01 27.83 o -12 4 4 46.99 53.99 8.22 o -10 4 4 77.64 68.28 12.17 o -8 4 4 103.56 102.11 3.80 o -6 4 4 985.12 929.48 59.14 o -4 4 4 81.65 88.53 3.92 o -2 4 4 736.07 711.21 29.93 o 0 4 4 347.19 356.58 6.52 o 2 4 4 509.52 492.46 7.71 o 4 4 4 70.17 69.16 3.56 o 6 4 4 870.32 827.74 11.04 o 8 4 4 5.75 5.35 2.43 o 10 4 4 5.44 5.95 2.87 o 12 4 4 72.38 74.26 6.92 o -11 5 4 234.94 264.63 31.66 o -9 5 4 25.44 30.48 3.61 o -7 5 4 15.39 12.18 2.98 o -5 5 4 326.25 325.45 7.03 o -3 5 4 249.27 243.16 5.19 o -1 5 4 74.72 81.35 3.19 o 1 5 4 413.10 413.96 6.47 o 3 5 4 240.55 241.94 8.72 o 5 5 4 117.09 106.01 4.81 o 7 5 4 13.66 10.61 2.85 o 9 5 4 39.65 42.34 3.95 o -6 6 4 1.31 3.05 3.29 o -4 6 4 58.65 54.53 3.49 o -2 6 4 0.37 -0.20 3.03 o 0 6 4 51.17 56.16 3.47 o 2 6 4 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