#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/61/2216122.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_2216122_Fobs loop_ _publ_author_name 'Cumpstey, Ian' 'Eriksson, Lars' _publ_section_title ; Bis(methyl 2,4,6-tri-O-acetyl-\b-D-allofuranosid-3-yl)sulfane ; _journal_coeditor_code SJ2366 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4197 _journal_volume 63 _journal_year 2007 _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 109.258 _cell_angle_gamma 90.000 _cell_length_a 22.6458 _cell_length_b 7.2018 _cell_length_c 21.3260 _exptl_crystal_F_000 1352.00 _reflns_d_resolution_high 0.8202 _[local]_cod_data_source_file sj2366Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'E CrysAlis p4p export at Sat Jun 09 21:29:47 2007' _shelx_refln_list_code 4 _shelx_f_calc_maximum 233.87 _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 11 -5 0 424.27 382.76 19.58 o 13 -5 0 233.07 224.19 24.56 o 12 -4 0 273.88 279.57 18.89 o 14 -4 0 364.34 391.15 22.11 o 16 -4 0 86.14 84.51 27.62 o 18 -4 0 195.45 206.15 32.77 o 20 -4 0 37.76 23.24 29.76 o 22 -4 0 35.35 34.05 53.49 o 9 -3 0 1314.13 1370.57 24.36 o 11 -3 0 1084.79 1176.86 26.29 o 13 -3 0 144.22 126.06 19.77 o 15 -3 0 80.59 96.67 21.94 o 17 -3 0 118.44 107.81 26.56 o 19 -3 0 76.48 124.71 29.95 o 21 -3 0 74.26 87.09 35.59 o 23 -3 0 108.74 100.18 42.33 o 8 -2 0 4134.08 4051.54 36.92 o 10 -2 0 411.42 402.96 16.69 o 12 -2 0 5214.16 5342.86 54.10 o 14 -2 0 1441.63 1553.80 34.41 o 16 -2 0 435.89 453.93 24.43 o 18 -2 0 633.09 630.53 29.29 o 20 -2 0 194.48 206.93 30.79 o 22 -2 0 124.59 161.37 39.58 o 24 -2 0 67.60 38.74 49.69 o 5 -1 0 7866.94 7907.95 39.52 o 7 -1 0 3510.75 3771.74 33.72 o 9 -1 0 741.01 753.80 19.57 o 11 -1 0 2108.95 2175.38 34.60 o 13 -1 0 3701.69 3538.23 47.04 o 15 -1 0 345.73 386.01 20.73 o 17 -1 0 1342.33 1268.05 36.05 o 19 -1 0 73.98 35.07 23.60 o 21 -1 0 32.45 23.33 38.65 o 23 -1 0 34.42 35.63 33.37 o 25 -1 0 13.52 10.79 35.48 o 6 0 0 19914.89 19730.99 73.50 o 8 0 0 3849.23 3929.11 38.73 o 10 0 0 365.81 349.35 15.42 o 12 0 0 1557.94 1236.71 28.75 o 14 0 0 8.99 11.91 13.32 o 16 0 0 519.69 606.24 25.13 o 18 0 0 19.35 28.63 18.00 o 20 0 0 488.37 445.59 30.42 o 22 0 0 126.50 132.19 15.62 o 24 0 0 3.03 14.52 14.66 o 26 0 0 5.27 13.47 39.16 o 3 1 0 6871.84 6911.95 60.13 o 5 1 0 7868.50 7952.45 65.57 o 7 1 0 3515.01 3753.23 24.91 o 9 1 0 737.82 723.66 6.31 o 11 1 0 2114.87 2055.75 26.73 o 13 1 0 3692.57 3386.08 56.63 o 15 1 0 345.18 371.33 12.59 o 17 1 0 1345.35 1285.51 20.38 o 19 1 0 75.53 77.19 17.24 o 21 1 0 32.23 38.19 15.82 o 23 1 0 35.70 24.76 20.41 o 25 1 0 13.21 -1.36 15.12 o 0 2 0 29732.04 29493.80 558.91 o 2 2 0 11964.14 12539.62 49.11 o 4 2 0 306.00 327.89 4.01 o 6 2 0 15920.00 15693.32 47.85 o 8 2 0 4198.33 4036.39 32.73 o 10 2 0 386.15 350.33 6.43 o 12 2 0 5303.28 5293.68 41.61 o 14 2 0 1440.87 1487.12 11.97 o 16 2 0 434.05 420.84 14.57 o 18 2 0 613.58 609.17 46.78 o 20 2 0 187.46 193.71 17.61 o 22 2 0 126.82 144.28 20.51 o 24 2 0 71.30 80.51 23.44 o 1 3 0 1501.13 1464.72 21.53 o 3 3 0 857.50 954.49 8.64 o 5 3 0 476.86 385.75 5.73 o 7 3 0 4513.75 4749.61 42.77 o 9 3 0 1317.73 1323.58 12.28 o 11 3 0 1094.17 1192.07 12.07 o 13 3 0 144.39 154.39 6.96 o 15 3 0 80.40 76.65 10.79 o 17 3 0 115.52 116.13 12.62 o 19 3 0 76.00 114.55 17.51 o 21 3 0 74.15 85.90 21.33 o 23 3 0 111.22 103.89 22.84 o 0 4 0 3430.44 3275.44 72.19 o 2 4 0 5286.26 5269.25 35.99 o 4 4 0 718.51 682.10 7.73 o 6 4 0 2504.36 2500.41 18.72 o 8 4 0 1062.80 985.17 10.35 o 10 4 0 981.33 876.78 10.59 o 12 4 0 263.04 261.54 12.26 o 14 4 0 361.67 392.07 12.90 o 16 4 0 92.27 79.83 12.83 o 18 4 0 195.29 196.45 15.16 o 20 4 0 35.80 32.63 24.37 o 22 4 0 33.88 38.46 24.68 o 1 5 0 167.54 173.98 7.53 o 3 5 0 66.61 68.42 6.63 o 5 5 0 860.76 798.17 10.24 o 7 5 0 721.62 708.67 10.20 o 9 5 0 399.36 377.41 11.42 o 11 5 0 415.04 388.49 10.40 o 13 5 0 231.95 234.67 10.82 o 15 5 0 9.62 17.94 21.27 o 17 5 0 193.05 180.15 15.80 o 19 5 0 53.54 41.63 19.77 o 21 5 0 52.50 48.49 29.88 o 0 6 0 276.84 305.35 13.59 o 2 6 0 367.00 392.98 10.32 o 4 6 0 216.78 220.75 7.93 o 6 6 0 171.43 203.42 8.51 o 8 6 0 59.72 74.85 8.79 o 10 6 0 140.56 143.96 11.11 o 12 6 0 256.90 319.56 14.26 o 14 6 0 115.23 131.09 15.67 o 16 6 0 131.12 129.52 18.18 o 18 6 0 47.57 38.42 17.43 o 1 7 0 664.05 644.94 14.48 o 3 7 0 450.44 423.97 12.03 o 5 7 0 74.90 70.38 11.02 o 7 7 0 117.36 117.35 13.90 o 9 7 0 53.82 55.01 15.85 o 11 7 0 6.74 3.62 4.46 o 13 7 0 169.71 221.29 18.60 o 15 7 0 243.07 289.62 20.67 o 0 8 0 26.12 10.29 25.85 o 2 8 0 7.04 11.30 7.85 o 4 8 0 132.40 149.76 16.72 o 6 8 0 87.33 87.90 16.54 o 8 8 0 15.79 25.66 19.59 o 10 8 0 63.28 65.78 25.43 o -11 -5 1 396.83 402.94 18.70 o 13 -5 1 37.70 10.74 23.23 o 15 -5 1 57.83 96.26 30.20 o -20 -4 1 11.60 2.87 7.04 o -18 -4 1 0.52 14.90 32.64 o -16 -4 1 72.16 91.80 27.03 o -14 -4 1 274.74 280.56 21.07 o -12 -4 1 703.59 716.43 22.43 o -10 -4 1 438.41 469.93 17.54 o 12 -4 1 575.87 553.29 22.60 o 14 -4 1 69.23 82.45 22.21 o 16 -4 1 58.44 51.67 29.24 o 18 -4 1 7.03 16.47 48.64 o 20 -4 1 131.81 139.34 40.41 o 22 -4 1 12.78 8.92 45.00 o -23 -3 1 97.13 86.16 43.91 o -21 -3 1 84.52 68.50 35.17 o -19 -3 1 79.80 82.18 29.33 o -17 -3 1 38.49 43.73 27.02 o -15 -3 1 1616.48 1532.38 35.30 o -13 -3 1 2337.24 2225.05 37.22 o -11 -3 1 556.47 536.44 18.79 o -9 -3 1 1325.35 1394.33 23.82 o 11 -3 1 13.81 3.67 11.68 o 13 -3 1 236.27 219.40 19.56 o 15 -3 1 386.44 413.00 23.55 o 17 -3 1 142.80 105.84 28.69 o 19 -3 1 151.38 173.64 31.42 o 21 -3 1 112.27 138.91 35.24 o 23 -3 1 20.43 17.23 107.86 o -24 -2 1 136.19 118.47 40.10 o -22 -2 1 40.14 40.64 34.82 o -20 -2 1 323.82 277.56 28.58 o -18 -2 1 40.75 40.05 23.45 o -16 -2 1 84.90 78.61 21.07 o -14 -2 1 496.57 601.14 23.35 o -12 -2 1 1484.95 1648.33 31.33 o -10 -2 1 845.51 954.17 22.05 o -8 -2 1 2124.01 2187.20 26.84 o -6 -2 1 2391.75 2650.29 24.05 o 10 -2 1 2454.07 2507.06 34.87 o 12 -2 1 509.63 634.89 22.89 o 14 -2 1 165.01 136.77 21.17 o 16 -2 1 274.97 340.62 24.48 o 18 -2 1 253.07 240.24 28.78 o 20 -2 1 389.95 405.36 31.64 o 22 -2 1 124.94 93.84 38.20 o 24 -2 1 8.29 1.15 14.83 o -25 -1 1 27.20 7.18 103.48 o -23 -1 1 190.28 197.37 37.47 o -21 -1 1 548.91 509.69 31.58 o -19 -1 1 493.66 559.35 29.75 o -17 -1 1 389.83 385.52 23.15 o -15 -1 1 134.72 126.92 19.11 o -13 -1 1 1984.35 1830.51 33.79 o -11 -1 1 443.97 403.79 17.55 o -9 -1 1 1774.82 1896.38 27.78 o -7 -1 1 11026.00 10884.99 53.97 o -5 -1 1 10771.99 11206.00 44.47 o 7 -1 1 3951.73 4063.33 36.02 o 9 -1 1 1609.07 1784.17 28.32 o 11 -1 1 391.52 424.88 18.68 o 13 -1 1 843.15 821.75 26.37 o 15 -1 1 867.64 763.24 28.24 o 17 -1 1 108.85 114.05 22.53 o 19 -1 1 257.03 238.30 28.11 o 21 -1 1 232.92 250.92 34.51 o 23 -1 1 235.16 218.75 34.97 o 25 -1 1 9.25 23.38 32.68 o -26 0 1 0.03 14.50 41.26 o -24 0 1 61.80 73.40 44.10 o -22 0 1 2.69 20.37 12.16 o -20 0 1 1359.55 1368.32 34.37 o -18 0 1 375.64 353.90 11.64 o -16 0 1 1826.07 1974.07 56.88 o -14 0 1 780.21 656.95 23.59 o -12 0 1 559.54 488.03 20.21 o -10 0 1 887.99 790.10 21.02 o -8 0 1 25352.53 26540.83 95.21 o -6 0 1 0.73 12.51 10.57 o 4 0 1 706.44 933.35 11.15 o 6 0 1 4256.92 3731.54 33.35 o 8 0 1 7839.84 7720.42 54.30 o 10 0 1 1285.78 1651.04 30.04 o 12 0 1 1145.97 1157.53 28.74 o 14 0 1 0.41 -2.71 21.81 o 16 0 1 824.72 844.67 30.59 o 18 0 1 735.58 694.39 31.71 o 20 0 1 88.69 87.08 28.56 o 22 0 1 54.31 65.99 16.42 o 24 0 1 9.53 29.52 19.50 o -25 1 1 28.16 31.89 41.59 o -23 1 1 195.78 221.52 19.04 o -21 1 1 552.15 542.89 17.48 o -19 1 1 486.59 545.37 17.29 o -17 1 1 383.06 373.54 7.93 o -15 1 1 139.09 132.46 5.81 o -13 1 1 1983.96 1769.47 19.27 o -11 1 1 473.47 465.97 6.64 o -9 1 1 1749.38 1759.00 12.14 o -7 1 1 11170.86 10867.94 46.52 o -5 1 1 10874.02 11216.29 69.83 o -3 1 1 11107.24 11803.36 85.49 o 3 1 1 4426.48 4532.97 22.28 o 5 1 1 34548.36 35931.29 282.06 o 7 1 1 3996.12 4197.96 33.50 o 9 1 1 1582.38 1701.26 14.53 o 11 1 1 407.80 397.38 7.72 o 13 1 1 865.30 811.47 10.97 o 15 1 1 875.24 785.85 16.07 o 17 1 1 99.14 108.00 11.60 o 19 1 1 245.55 254.77 19.41 o 21 1 1 228.93 240.05 16.54 o 23 1 1 241.87 242.60 19.64 o 25 1 1 8.90 20.03 24.98 o -24 2 1 138.78 123.05 31.73 o -22 2 1 41.64 46.10 21.08 o -20 2 1 319.23 284.66 17.20 o -18 2 1 39.22 17.39 32.03 o -16 2 1 84.99 56.35 15.08 o -14 2 1 488.72 540.47 9.13 o -12 2 1 1485.20 1554.23 12.02 o -10 2 1 843.25 949.23 9.35 o -8 2 1 2128.81 2126.78 12.61 o -6 2 1 2396.78 2706.40 18.78 o -4 2 1 509.86 502.65 4.80 o -2 2 1 451.40 461.51 4.77 o 0 2 1 3917.58 4294.52 25.00 o 2 2 1 697.06 760.90 6.19 o 4 2 1 5247.80 5105.26 49.95 o 6 2 1 2151.99 1933.12 14.67 o 8 2 1 4175.73 4231.78 16.62 o 10 2 1 2471.27 2528.94 20.67 o 12 2 1 513.25 584.06 12.04 o 14 2 1 163.63 148.83 9.32 o 16 2 1 275.18 315.44 14.42 o 18 2 1 257.29 262.36 14.70 o 20 2 1 389.33 404.35 18.06 o 22 2 1 126.79 109.09 20.49 o 24 2 1 8.68 4.70 7.50 o -23 3 1 96.34 104.75 23.82 o -21 3 1 83.69 75.27 22.32 o -19 3 1 76.30 57.73 19.97 o -17 3 1 38.26 52.86 15.35 o -15 3 1 1611.06 1442.13 19.30 o -13 3 1 2359.65 2216.81 16.42 o -11 3 1 579.12 546.60 9.01 o -9 3 1 1367.13 1499.17 12.95 o -7 3 1 3008.22 3168.84 20.96 o -5 3 1 3905.25 3902.04 30.34 o -3 3 1 1482.82 1509.09 9.36 o -1 3 1 6530.33 6690.13 26.48 o 1 3 1 1883.68 1953.01 9.85 o 3 3 1 4496.73 4462.88 31.50 o 5 3 1 12509.44 12720.51 40.80 o 7 3 1 2495.87 2772.76 25.87 o 9 3 1 233.08 276.10 8.50 o 11 3 1 18.16 17.88 6.73 o 13 3 1 229.84 188.12 9.91 o 15 3 1 381.95 373.69 12.49 o 17 3 1 151.19 143.91 12.85 o 19 3 1 143.77 146.85 18.01 o 21 3 1 113.04 138.36 20.79 o 23 3 1 20.42 38.67 23.95 o -22 4 1 7.17 3.97 22.97 o -20 4 1 10.39 7.04 14.10 o -18 4 1 0.70 10.77 11.52 o -16 4 1 69.77 77.26 12.56 o -14 4 1 276.83 259.57 12.07 o -12 4 1 698.64 694.09 10.02 o -10 4 1 427.21 440.92 8.55 o -8 4 1 913.72 800.25 8.71 o -6 4 1 759.83 762.08 8.26 o -4 4 1 930.91 769.64 8.24 o -2 4 1 1949.68 2043.27 13.26 o 0 4 1 807.35 920.79 8.76 o 2 4 1 864.48 767.06 8.58 o 4 4 1 1544.60 1560.22 11.80 o 6 4 1 834.38 1021.75 10.19 o 8 4 1 199.11 186.28 6.91 o 10 4 1 84.10 83.43 6.96 o 12 4 1 584.80 525.18 8.73 o 14 4 1 67.77 77.28 13.10 o 16 4 1 61.93 55.40 12.34 o 18 4 1 7.00 3.43 7.89 o 20 4 1 130.76 121.26 22.67 o 22 4 1 11.92 17.21 20.73 o -21 5 1 25.06 26.41 24.54 o -19 5 1 182.62 142.63 18.28 o -17 5 1 335.54 339.70 16.12 o -15 5 1 61.30 53.31 12.42 o -13 5 1 373.44 365.05 18.06 o -11 5 1 389.65 430.39 10.32 o -9 5 1 750.38 817.94 10.11 o -7 5 1 705.66 727.17 9.45 o -5 5 1 318.98 300.10 6.90 o 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-7 7 1 248.53 244.55 10.39 o -5 7 1 278.82 259.56 11.02 o -3 7 1 203.55 216.45 11.36 o -1 7 1 131.97 110.73 11.52 o 1 7 1 314.27 309.11 11.25 o 3 7 1 82.94 87.20 11.26 o 5 7 1 154.64 137.32 11.37 o 7 7 1 25.02 40.08 13.38 o 9 7 1 12.79 16.27 14.55 o 11 7 1 52.35 46.86 17.69 o 13 7 1 32.78 29.23 18.67 o 15 7 1 11.80 16.54 21.31 o -10 8 1 57.72 67.06 23.49 o -8 8 1 94.31 107.22 17.73 o -6 8 1 198.71 215.34 17.52 o -4 8 1 264.99 268.51 14.15 o -2 8 1 107.30 111.68 13.82 o 0 8 1 10.82 20.99 20.78 o 2 8 1 200.63 179.68 16.46 o 4 8 1 190.60 204.58 15.89 o 6 8 1 47.81 55.44 15.51 o 8 8 1 31.45 44.28 22.74 o 10 8 1 74.75 91.45 24.94 o 13 -5 2 91.39 102.41 24.95 o 15 -5 2 162.83 182.63 30.56 o 17 -5 2 196.88 191.89 35.19 o -20 -4 2 137.52 129.40 35.78 o -18 -4 2 386.16 377.16 29.68 o -16 -4 2 79.37 76.51 25.42 o -14 -4 2 1604.93 1778.55 34.91 o -12 -4 2 1449.55 1573.46 29.78 o -10 -4 2 707.13 615.68 17.99 o -8 -4 2 780.99 812.95 16.72 o 12 -4 2 159.88 156.46 20.92 o 14 -4 2 173.98 216.36 23.82 o 16 -4 2 705.23 715.98 30.25 o 18 -4 2 125.72 113.36 33.77 o 20 -4 2 111.99 142.31 41.43 o 22 -4 2 51.95 55.62 49.62 o -25 -3 2 68.22 82.57 45.35 o -23 -3 2 16.57 38.29 34.34 o -21 -3 2 50.38 70.77 31.37 o -19 -3 2 14.96 14.69 28.68 o -17 -3 2 119.51 86.08 24.28 o -15 -3 2 655.88 731.32 25.44 o -13 -3 2 1435.43 1450.49 30.68 o -11 -3 2 600.27 626.23 19.07 o -9 -3 2 3271.44 3390.55 33.69 o -7 -3 2 699.93 880.19 15.74 o 11 -3 2 588.73 556.05 21.16 o 13 -3 2 67.13 72.14 21.22 o 15 -3 2 253.10 225.65 23.70 o 17 -3 2 74.06 84.03 30.43 o 19 -3 2 344.77 406.73 33.40 o 21 -3 2 130.06 164.60 35.56 o 23 -3 2 7.04 2.83 15.87 o -26 -2 2 50.60 29.08 45.17 o -24 -2 2 222.23 264.91 39.80 o -22 -2 2 334.75 368.82 33.49 o -20 -2 2 205.16 199.77 29.29 o -18 -2 2 58.39 50.08 27.87 o -16 -2 2 705.36 687.23 25.65 o -14 -2 2 1767.11 1823.35 34.53 o -12 -2 2 3012.24 3096.36 39.56 o -10 -2 2 782.93 953.26 21.59 o -8 -2 2 2395.03 2437.17 26.94 o -6 -2 2 11837.68 12045.16 46.60 o 10 -2 2 1793.94 2027.57 33.17 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