#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/64/2226447.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_2226447_Fobs loop_ _publ_author_name 'Gainsford, Graeme J.' 'Tyler, Peter C.' 'Zubkova, Olga V.' _publ_section_title ; p-Tolyl 2-O-benzoyl-3-O-benzyl-4,6-O-benzylidene-1-thio-\a-L-idopyranoside ; _journal_coeditor_code GK2277 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1598 _journal_page_last o1599 _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 101.270 _cell_angle_gamma 90.000 _cell_length_a 19.2960 _cell_length_b 8.2060 _cell_length_c 19.0450 _exptl_crystal_F_000 1200.00 _reflns_d_resolution_high 0.8097 _[local]_cod_data_source_file gk2277Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' OZSS2 in C2 all data plus OMITS' _shelx_refln_list_code 4 _shelx_f_calc_maximum 268.97 _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 1 -9 0 13.53 3.65 12.61 o 3 -9 0 82.46 100.55 58.13 o 5 -9 0 4.98 -1.50 14.29 o 7 -9 0 39.95 -4.04 24.26 o 9 -9 0 4.24 57.27 34.60 o 0 -8 0 297.84 414.54 78.60 o 2 -8 0 218.04 215.36 165.71 o 4 -8 0 444.71 526.54 141.36 o 6 -8 0 115.98 170.74 60.68 o 8 -8 0 22.78 58.49 33.85 o 10 -8 0 89.19 153.42 59.54 o 12 -8 0 11.78 29.34 19.28 o 1 -7 0 24.32 23.51 41.94 o 3 -7 0 69.03 77.42 28.20 o 5 -7 0 162.73 92.30 105.84 o 7 -7 0 134.62 143.28 67.73 o 9 -7 0 270.52 354.36 121.70 o 11 -7 0 83.52 108.54 39.13 o 13 -7 0 172.45 273.15 59.56 o 15 -7 0 29.60 1.22 20.97 o 0 -6 0 1352.90 1439.10 132.86 o 2 -6 0 703.50 802.51 68.27 o 4 -6 0 867.21 967.96 92.79 o 6 -6 0 203.66 292.55 74.34 o 8 -6 0 425.23 522.74 95.02 o 10 -6 0 82.12 88.98 42.70 o 12 -6 0 11.69 0.09 19.65 o 14 -6 0 105.20 55.78 24.74 o 1 -5 0 217.58 267.27 27.09 o 3 -5 0 341.68 385.47 32.82 o 5 -5 0 420.55 430.14 31.82 o 7 -5 0 267.06 221.01 113.89 o 9 -5 0 191.60 133.11 135.45 o 11 -5 0 5.67 23.60 27.97 o 13 -5 0 545.71 718.14 66.70 o 15 -5 0 71.69 17.49 59.91 o 17 -5 0 18.93 5.17 46.93 o 19 -5 0 18.20 15.14 29.90 o 0 -4 0 1411.96 1401.26 90.02 o 2 -4 0 1640.07 1720.26 62.89 o 4 -4 0 3109.54 3426.60 101.35 o 6 -4 0 546.94 556.14 31.20 o 8 -4 0 144.40 153.47 24.55 o 10 -4 0 556.88 723.17 71.11 o 12 -4 0 304.58 326.50 39.49 o 14 -4 0 69.81 75.43 40.07 o 16 -4 0 233.17 60.13 88.84 o 18 -4 0 29.61 24.45 30.56 o 20 -4 0 40.88 16.36 28.12 o 1 -3 0 50.33 46.12 15.22 o 3 -3 0 880.18 748.03 19.82 o 5 -3 0 1906.12 1855.13 41.86 o 7 -3 0 707.87 621.85 36.55 o 9 -3 0 274.07 290.32 22.41 o 11 -3 0 144.04 173.18 21.03 o 13 -3 0 378.20 532.25 81.96 o 15 -3 0 50.02 76.61 34.20 o 17 -3 0 58.73 56.34 41.85 o 19 -3 0 47.05 28.40 54.64 o 21 -3 0 12.31 8.93 35.55 o 0 -2 0 35849.14 39470.58 1762.08 o 2 -2 0 23622.68 23930.58 514.91 o 4 -2 0 7435.63 6678.44 126.57 o 6 -2 0 4483.24 4076.84 81.18 o 8 -2 0 605.24 589.81 23.73 o 10 -2 0 1290.22 1519.87 46.24 o 12 -2 0 296.05 359.40 66.33 o 14 -2 0 133.64 47.80 34.47 o 16 -2 0 41.48 21.88 26.58 o 18 -2 0 31.65 15.89 26.05 o 20 -2 0 49.50 31.51 39.59 o 22 -2 0 8.94 -25.48 32.82 o 3 -1 0 30774.38 33835.51 688.42 o 5 -1 0 1073.34 1013.19 19.97 o 7 -1 0 1070.95 884.39 28.61 o 9 -1 0 4267.62 4534.54 114.78 o 11 -1 0 43.52 32.72 11.85 o 13 -1 0 98.81 98.58 30.19 o 15 -1 0 36.86 18.31 27.43 o 17 -1 0 271.75 244.01 100.99 o 19 -1 0 6.15 1.79 20.97 o 21 -1 0 8.95 59.81 30.94 o 23 -1 0 9.53 12.69 28.68 o 4 0 0 421.41 346.50 12.22 o 6 0 0 2234.48 2068.96 47.75 o 8 0 0 964.88 935.47 33.27 o 12 0 0 12.61 3.23 8.62 o 14 0 0 255.75 286.95 50.87 o 16 0 0 129.65 217.44 96.94 o 18 0 0 0.74 -3.13 21.45 o 20 0 0 9.71 -15.14 30.28 o 22 0 0 28.21 15.76 57.98 o 3 1 0 30551.40 33919.19 1021.74 o 5 1 0 1043.32 963.81 41.84 o 7 1 0 1134.66 927.17 36.64 o 9 1 0 4379.99 4446.27 143.61 o 11 1 0 38.16 30.10 19.40 o 13 1 0 67.75 29.44 30.59 o 15 1 0 52.23 17.05 26.76 o 17 1 0 258.38 92.28 58.66 o 19 1 0 6.79 -4.23 20.31 o 21 1 0 10.33 -4.33 28.77 o 23 1 0 10.16 28.12 27.74 o 0 2 0 36101.73 39765.53 1931.93 o 2 2 0 23572.41 24225.25 520.26 o 4 2 0 7608.34 6754.87 176.67 o 6 2 0 4621.20 4213.58 152.11 o 8 2 0 636.38 688.92 42.09 o 10 2 0 1242.01 1303.87 84.63 o 12 2 0 314.76 346.05 46.68 o 14 2 0 135.42 79.81 37.62 o 16 2 0 37.75 10.33 22.30 o 18 2 0 34.29 -0.58 21.94 o 20 2 0 45.68 67.88 29.46 o 1 3 0 47.59 43.35 10.77 o 3 3 0 885.68 759.57 20.42 o 5 3 0 1844.72 1859.90 62.94 o 7 3 0 671.36 666.00 43.09 o 9 3 0 301.34 257.08 38.47 o 11 3 0 133.51 139.62 21.88 o 13 3 0 391.33 492.54 80.27 o 15 3 0 36.34 30.31 38.05 o 17 3 0 50.48 68.42 38.59 o 19 3 0 52.64 39.02 37.57 o 21 3 0 11.06 14.64 16.26 o 0 4 0 1204.56 1193.65 52.86 o 2 4 0 1692.75 1667.10 59.06 o 4 4 0 2886.64 3286.50 153.34 o 6 4 0 638.64 741.33 55.55 o 8 4 0 181.62 190.50 30.01 o 10 4 0 578.51 656.20 94.42 o 12 4 0 312.61 271.42 69.85 o 14 4 0 70.58 43.55 34.60 o 16 4 0 225.33 230.65 103.94 o 18 4 0 29.65 50.56 37.80 o 20 4 0 43.09 -1.50 19.28 o 1 5 0 226.04 233.80 22.83 o 3 5 0 312.74 380.86 35.47 o 5 5 0 399.83 445.90 58.81 o 7 5 0 281.84 228.10 44.44 o 9 5 0 231.54 284.29 55.81 o 11 5 0 2.33 15.22 25.04 o 13 5 0 500.24 534.29 199.78 o 15 5 0 65.07 76.86 58.22 o 17 5 0 19.27 59.53 42.41 o 19 5 0 16.40 0.19 37.05 o 0 6 0 1208.70 1229.99 107.20 o 2 6 0 621.69 617.71 75.36 o 4 6 0 828.99 925.03 74.67 o 6 6 0 170.86 139.49 47.51 o 8 6 0 461.64 465.69 166.00 o 10 6 0 70.37 36.30 31.47 o 12 6 0 15.05 27.46 33.95 o 14 6 0 101.08 75.72 51.45 o 16 6 0 11.46 16.93 31.13 o 18 6 0 93.17 3.10 30.10 o 1 7 0 23.84 -0.19 16.55 o 3 7 0 70.83 9.22 29.16 o 5 7 0 167.56 97.10 37.40 o 7 7 0 141.32 130.86 54.47 o 9 7 0 251.56 316.69 73.69 o 11 7 0 69.45 101.02 51.82 o 13 7 0 169.88 180.19 63.14 o 15 7 0 24.88 114.07 31.03 o 8 8 0 17.29 3.29 42.22 o 10 8 0 91.89 103.85 37.81 o 12 8 0 9.97 18.05 35.55 o -9 -9 1 4.59 15.33 17.21 o -7 -9 1 39.17 -1.22 13.54 o -5 -9 1 18.29 1.22 15.42 o -3 -9 1 7.99 8.93 21.35 o -1 -9 1 139.68 222.29 33.78 o 1 -9 1 161.68 238.90 45.40 o 3 -9 1 19.80 -0.56 12.23 o 5 -9 1 5.36 -0.66 19.94 o 7 -9 1 4.09 0.00 8.56 o 9 -9 1 28.95 41.94 19.84 o -12 -8 1 23.71 77.68 39.40 o -10 -8 1 170.08 193.55 41.97 o -8 -8 1 8.03 36.49 37.90 o -6 -8 1 13.29 0.85 21.35 o -4 -8 1 1.27 33.95 40.15 o -2 -8 1 184.15 169.70 42.30 o 0 -8 1 16.01 -1.54 15.52 o 2 -8 1 27.45 39.25 43.92 o 4 -8 1 67.52 83.43 42.70 o 6 -8 1 199.30 299.42 52.98 o 8 -8 1 87.07 158.87 41.20 o 10 -8 1 22.25 45.70 27.18 o 12 -8 1 13.32 -8.09 13.07 o -15 -7 1 10.82 -0.19 8.65 o -13 -7 1 1.77 6.21 16.64 o -11 -7 1 123.27 152.30 49.48 o -9 -7 1 199.03 288.41 76.78 o -7 -7 1 168.82 140.09 64.73 o -5 -7 1 351.50 519.21 99.32 o -3 -7 1 446.88 510.79 61.12 o -1 -7 1 215.11 228.63 49.06 o 1 -7 1 390.12 523.03 64.89 o 3 -7 1 289.56 407.66 51.36 o 5 -7 1 785.05 917.76 124.74 o 7 -7 1 64.99 61.32 43.55 o 9 -7 1 299.75 424.62 65.61 o 11 -7 1 3.47 33.66 30.00 o 13 -7 1 146.09 265.04 41.59 o -18 -6 1 33.18 17.77 27.27 o -14 -6 1 130.16 163.31 34.53 o -12 -6 1 338.57 542.44 71.92 o -10 -6 1 87.76 75.72 77.98 o -8 -6 1 14.14 81.81 51.16 o -6 -6 1 488.44 591.54 101.16 o -4 -6 1 271.63 295.83 68.05 o -2 -6 1 230.33 267.09 71.24 o 0 -6 1 392.52 359.13 48.25 o 2 -6 1 337.00 418.48 49.83 o 4 -6 1 78.52 97.81 39.36 o 6 -6 1 632.77 764.95 172.37 o 8 -6 1 264.17 387.01 117.18 o 10 -6 1 52.39 30.10 28.97 o 12 -6 1 83.45 -0.56 49.85 o 14 -6 1 37.41 41.76 35.45 o -19 -5 1 28.13 36.77 23.23 o -17 -5 1 32.42 11.29 26.99 o -15 -5 1 70.23 19.47 34.71 o -13 -5 1 22.85 20.91 23.34 o -11 -5 1 180.41 163.46 71.23 o -9 -5 1 1169.10 1438.93 140.41 o -7 -5 1 1063.20 982.31 177.90 o -5 -5 1 312.24 340.14 34.54 o -3 -5 1 141.72 141.01 22.43 o -1 -5 1 960.40 983.59 44.02 o 1 -5 1 207.26 251.36 28.49 o 3 -5 1 1262.42 1323.35 62.55 o 5 -5 1 145.15 143.60 19.62 o 7 -5 1 231.18 372.68 109.73 o 9 -5 1 258.84 298.87 44.85 o 11 -5 1 57.61 104.89 49.61 o 13 -5 1 12.56 7.71 17.77 o 15 -5 1 63.35 33.76 32.17 o -20 -4 1 27.95 21.35 23.98 o -18 -4 1 31.87 -3.57 22.10 o -16 -4 1 14.68 31.78 30.66 o -14 -4 1 30.98 24.45 31.13 o -12 -4 1 127.46 98.97 54.37 o -10 -4 1 605.89 627.48 69.07 o -8 -4 1 379.89 296.45 28.95 o -6 -4 1 1082.27 915.11 50.98 o -4 -4 1 792.50 709.44 34.00 o -2 -4 1 1405.71 1353.27 67.52 o 0 -4 1 1285.67 1307.79 59.47 o 2 -4 1 293.44 356.18 32.20 o 4 -4 1 90.96 107.46 17.07 o 6 -4 1 217.74 220.58 17.31 o 8 -4 1 438.99 451.94 39.36 o 10 -4 1 683.22 830.08 64.05 o 12 -4 1 627.60 641.42 50.99 o 14 -4 1 33.45 22.19 53.79 o 16 -4 1 149.99 231.06 53.44 o 18 -4 1 0.56 -2.54 24.17 o 20 -4 1 2.60 -7.24 25.95 o -21 -3 1 0.47 -22.94 22.94 o -19 -3 1 93.17 76.57 39.51 o -17 -3 1 274.88 343.92 71.91 o -15 -3 1 92.65 123.85 56.73 o -13 -3 1 667.59 810.95 78.82 o -11 -3 1 838.09 913.80 45.68 o -9 -3 1 2161.26 2296.69 75.86 o -7 -3 1 4212.90 4325.92 105.47 o -5 -3 1 4133.41 3898.60 82.92 o -3 -3 1 1932.41 1763.82 38.37 o -1 -3 1 1000.84 952.21 37.13 o 1 -3 1 63.62 56.04 4.73 o 3 -3 1 118.96 124.00 11.96 o 5 -3 1 2399.18 2080.43 51.48 o 7 -3 1 526.49 530.66 24.60 o 9 -3 1 1307.01 1575.99 55.10 o 11 -3 1 354.64 376.83 30.41 o 13 -3 1 466.04 528.62 68.47 o 15 -3 1 155.82 181.11 82.70 o 17 -3 1 37.16 0.66 32.63 o 19 -3 1 121.87 127.47 40.73 o 21 -3 1 22.36 -24.17 26.24 o -22 -2 1 59.74 118.42 39.03 o -20 -2 1 19.01 29.15 25.30 o -18 -2 1 249.21 415.26 70.48 o -16 -2 1 131.14 141.24 69.85 o -14 -2 1 530.95 576.45 73.13 o -12 -2 1 760.15 856.84 57.99 o -10 -2 1 191.28 165.98 16.25 o -8 -2 1 3755.08 3851.94 117.24 o -6 -2 1 1507.46 1326.97 22.94 o -4 -2 1 282.44 260.29 11.78 o -2 -2 1 19018.73 18657.29 384.81 o 0 -2 1 16979.62 16306.42 354.28 o 2 -2 1 7877.78 7311.66 147.79 o 4 -2 1 6527.90 5718.63 98.92 o 6 -2 1 5157.98 4766.38 92.84 o 8 -2 1 11.72 7.49 3.52 o 10 -2 1 272.31 267.76 19.00 o 12 -2 1 180.33 234.12 44.00 o 14 -2 1 687.48 831.41 88.68 o 16 -2 1 91.61 222.36 51.64 o 18 -2 1 43.53 34.04 34.42 o 20 -2 1 21.52 -2.92 58.77 o 22 -2 1 8.35 50.31 34.79 o -21 -1 1 37.72 28.03 32.45 o -19 -1 1 278.80 375.52 167.12 o -17 -1 1 118.33 128.68 41.23 o -15 -1 1 256.76 329.11 61.64 o -13 -1 1 415.11 403.92 38.03 o -11 -1 1 1951.77 2154.78 68.99 o -9 -1 1 5443.73 5623.15 129.54 o -7 -1 1 6384.04 6142.51 137.77 o -5 -1 1 3606.60 3516.54 72.28 o -3 -1 1 2257.26 1900.43 45.95 o 1 -1 1 21694.04 23865.92 734.05 o 3 -1 1 72032.06 89990.66 2629.65 o 5 -1 1 3016.79 2803.21 57.17 o 7 -1 1 137.63 121.30 9.05 o 9 -1 1 1054.69 1071.17 36.61 o 11 -1 1 790.02 720.58 53.03 o 13 -1 1 419.95 458.81 61.43 o 15 -1 1 362.03 548.75 101.54 o 17 -1 1 389.45 395.93 84.08 o 19 -1 1 65.57 28.78 62.26 o 21 -1 1 6.02 30.55 32.52 o -22 0 1 31.75 21.25 23.89 o -20 0 1 27.42 29.06 34.51 o -18 0 1 110.46 129.99 75.75 o -16 0 1 109.47 82.52 37.56 o -14 0 1 354.28 420.10 57.62 o -12 0 1 1716.01 1421.13 64.49 o -10 0 1 223.36 245.90 43.45 o -8 0 1 424.87 420.12 13.11 o -6 0 1 73.96 87.95 7.09 o -4 0 1 283.75 228.29 15.12 o 4 0 1 9283.61 8067.55 172.02 o 6 0 1 2091.48 2031.91 47.78 o 8 0 1 269.15 268.21 15.20 o 10 0 1 659.79 759.01 67.37 o 12 0 1 30.29 49.71 27.81 o 14 0 1 70.05 93.74 29.33 o 16 0 1 14.41 69.51 40.89 o 18 0 1 16.57 -5.17 28.21 o 20 0 1 0.78 1.60 34.04 o 22 0 1 1.19 18.71 48.10 o -23 1 1 23.72 101.19 48.15 o -21 1 1 36.98 28.31 44.67 o -19 1 1 279.86 210.55 65.70 o -17 1 1 115.45 35.86 42.40 o -15 1 1 262.56 335.00 107.34 o -13 1 1 442.42 433.00 73.74 o -11 1 1 1903.51 2177.35 116.34 o -9 1 1 5435.82 5586.78 170.11 o -7 1 1 6261.59 5863.99 160.43 o -5 1 1 4071.75 3791.11 93.43 o -3 1 1 1897.21 1532.12 46.36 o 1 1 1 22320.89 23256.93 740.79 o 3 1 1 72345.20 89300.71 3282.79 o 5 1 1 2945.76 2847.82 94.70 o 7 1 1 136.88 94.60 18.37 o 9 1 1 1074.11 1098.82 52.33 o 11 1 1 791.30 787.51 66.06 o 13 1 1 426.72 500.20 51.83 o 15 1 1 341.52 469.64 62.79 o 17 1 1 408.39 402.73 87.67 o 19 1 1 57.88 33.39 38.47 o 21 1 1 7.82 16.98 23.66 o -22 2 1 59.87 131.87 49.19 o -20 2 1 16.66 -14.29 26.59 o -18 2 1 233.66 381.14 89.40 o -16 2 1 153.37 121.08 94.45 o -14 2 1 544.42 472.87 68.45 o -12 2 1 787.50 817.29 65.52 o -10 2 1 226.11 218.94 24.54 o -8 2 1 3904.09 3816.20 125.00 o -6 2 1 1580.69 1459.86 55.11 o -4 2 1 279.63 260.58 15.67 o -2 2 1 19227.99 18657.02 382.09 o 0 2 1 16867.34 16585.59 382.84 o 2 2 1 8128.74 7350.30 144.00 o 4 2 1 6671.16 5920.27 159.56 o 6 2 1 4743.40 4380.60 138.43 o 8 2 1 32.80 38.13 10.61 o 10 2 1 218.92 217.13 29.18 o 12 2 1 184.67 219.59 41.14 o 14 2 1 681.53 903.65 93.54 o 16 2 1 81.49 27.33 48.98 o 18 2 1 47.83 9.45 38.20 o 20 2 1 19.95 59.90 35.36 o 22 2 1 8.49 111.18 41.28 o -21 3 1 0.36 -1.10 20.36 o -19 3 1 96.15 48.08 40.78 o -17 3 1 282.47 367.27 149.42 o -15 3 1 84.77 121.24 39.42 o -13 3 1 658.80 785.89 83.10 o -11 3 1 868.16 913.46 52.18 o -9 3 1 2112.86 2209.29 89.10 o -7 3 1 4159.30 4514.47 167.37 o -5 3 1 4525.90 4187.46 117.69 o -3 3 1 2245.53 2075.63 41.55 o -1 3 1 820.47 774.16 27.04 o 1 3 1 42.32 51.28 9.89 o 3 3 1 177.04 178.73 8.05 o 5 3 1 2471.69 2219.36 80.21 o 7 3 1 510.31 499.38 29.55 o 9 3 1 1324.65 1577.35 66.38 o 11 3 1 357.50 395.29 31.52 o 13 3 1 479.57 571.18 123.06 o 15 3 1 164.68 122.42 45.84 o 17 3 1 30.53 35.55 31.51 o 19 3 1 115.49 43.23 25.93 o 21 3 1 23.19 -20.69 20.69 o -20 4 1 27.47 1.97 43.17 o -18 4 1 25.94 60.47 54.07 o -16 4 1 11.58 13.53 25.70 o -14 4 1 41.67 17.23 40.66 o -12 4 1 149.85 128.92 67.97 o -10 4 1 652.73 614.39 96.98 o -8 4 1 349.95 289.79 33.97 o -6 4 1 1121.22 1072.96 70.38 o -4 4 1 808.26 681.36 67.94 o -2 4 1 1428.30 1348.94 41.29 o 0 4 1 1371.96 1384.62 45.83 o 2 4 1 295.92 296.76 23.31 o 4 4 1 78.37 85.42 29.89 o 6 4 1 161.82 188.58 44.44 o 8 4 1 418.12 390.48 42.67 o 10 4 1 667.35 699.00 156.15 o 12 4 1 655.34 607.38 155.98 o 14 4 1 23.33 31.86 30.48 o 16 4 1 139.40 127.64 80.34 o 18 4 1 0.30 14.80 17.94 o 20 4 1 3.18 39.01 13.57 o -19 5 1 29.55 -0.47 30.56 o -17 5 1 29.98 65.45 67.62 o -15 5 1 64.64 121.89 86.72 o -13 5 1 28.92 26.24 51.72 o -11 5 1 208.63 114.86 75.56 o -9 5 1 1178.83 1176.93 236.49 o -7 5 1 1040.76 966.17 151.46 o 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