#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/81/2228112.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2228112_Fobs loop_ _publ_author_name 'Chen, Bo' 'Guo, Miao' 'Jin, Wei-Hua' 'Wang, Yan-Wei' 'Liang, Hong-Ze' _publ_section_title ; 6-Methyl-2-pyridyl N-acetyl-1-thio-\b-D-glucosaminide methanol monosolvate ; _journal_coeditor_code XU5024 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2561 _journal_volume 66 _journal_year 2010 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.3841 _cell_length_b 14.0414 _cell_length_c 17.0377 _exptl_crystal_F_000 768.00 _reflns_d_resolution_high 0.8347 _[local]_cod_data_source_file xu5024Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TREF in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 172.02 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' 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 21836.02 17096.42 1123.91 o 4 0 0 1324.77 1308.93 93.30 o 6 0 0 1302.53 1214.03 26.19 o 8 0 0 1821.13 1795.33 38.16 o 1 1 0 207.51 143.85 4.32 o 2 1 0 14983.70 12156.75 360.11 o 3 1 0 508.08 442.77 15.54 o 4 1 0 2657.10 2174.91 75.12 o 5 1 0 392.61 362.57 8.47 o 6 1 0 2023.75 1777.33 95.86 o 7 1 0 166.97 169.42 9.00 o 8 1 0 3.48 7.11 5.09 o 0 2 0 29589.35 16671.81 5140.20 o 1 2 0 8144.38 6451.78 102.19 o 2 2 0 15211.21 12677.12 454.92 o 3 2 0 1055.15 745.56 30.58 o 4 2 0 4.08 3.25 1.01 o 5 2 0 126.75 92.69 4.58 o 6 2 0 649.34 620.43 20.82 o 7 2 0 470.95 506.49 19.41 o 8 2 0 158.33 164.75 16.44 o 1 3 0 4160.71 4085.08 358.69 o 2 3 0 253.10 220.99 15.24 o 3 3 0 1393.22 1384.68 78.95 o 4 3 0 95.47 119.10 8.75 o 5 3 0 60.52 41.59 2.94 o 6 3 0 3.58 2.99 2.05 o 7 3 0 245.39 241.45 10.41 o 8 3 0 3.77 0.00 4.32 o 0 4 0 2566.30 2857.65 686.23 o 1 4 0 9755.73 9066.04 757.70 o 2 4 0 3168.94 3255.14 252.47 o 3 4 0 1407.64 1350.16 114.55 o 4 4 0 29.05 25.45 3.81 o 5 4 0 248.98 219.64 11.42 o 6 4 0 367.38 367.31 21.40 o 7 4 0 274.60 222.15 71.50 o 8 4 0 8.85 8.76 7.91 o 1 5 0 2063.07 2107.20 188.40 o 2 5 0 2579.85 2425.55 235.52 o 3 5 0 184.94 199.43 24.23 o 4 5 0 473.93 361.60 40.01 o 5 5 0 251.99 233.15 22.58 o 6 5 0 588.46 495.48 43.75 o 7 5 0 76.56 89.60 8.42 o 8 5 0 1.85 0.00 4.85 o 0 6 0 2155.57 2707.50 645.78 o 1 6 0 1780.57 1776.00 165.41 o 2 6 0 1.17 13.28 2.08 o 3 6 0 2281.78 2499.06 350.75 o 4 6 0 36.41 39.27 5.20 o 5 6 0 591.92 640.49 77.19 o 6 6 0 46.67 61.59 5.37 o 7 6 0 237.21 235.17 23.53 o 8 6 0 38.44 53.21 5.99 o 1 7 0 6.52 3.95 1.08 o 2 7 0 223.56 306.68 35.67 o 3 7 0 49.74 34.93 5.80 o 4 7 0 82.42 90.62 13.50 o 5 7 0 425.21 405.09 54.82 o 6 7 0 18.49 17.15 4.47 o 7 7 0 4.76 2.16 2.94 o 8 7 0 93.90 135.66 11.68 o 0 8 0 3314.62 3818.58 837.25 o 1 8 0 199.80 228.11 26.50 o 2 8 0 155.22 136.22 17.88 o 3 8 0 154.16 229.12 36.85 o 4 8 0 7.36 5.38 2.56 o 5 8 0 9.63 21.17 3.81 o 6 8 0 54.05 54.79 9.76 o 7 8 0 2.76 1.57 3.11 o 1 9 0 670.60 635.89 69.88 o 2 9 0 421.92 415.75 43.94 o 3 9 0 145.41 204.71 33.67 o 4 9 0 14.70 11.23 3.72 o 5 9 0 318.45 354.26 65.90 o 6 9 0 235.93 266.64 36.30 o 7 9 0 190.83 249.15 38.82 o 0 10 0 1446.00 1660.67 334.35 o 1 10 0 42.19 29.41 4.04 o 2 10 0 4.46 0.67 1.63 o 3 10 0 218.60 251.18 40.05 o 4 10 0 11.96 13.34 4.67 o 5 10 0 105.82 143.83 28.47 o 6 10 0 58.31 79.64 17.52 o 7 10 0 33.04 29.10 4.96 o 1 11 0 367.36 373.66 42.11 o 2 11 0 42.78 71.72 14.81 o 3 11 0 46.22 51.44 7.36 o 4 11 0 126.51 117.41 18.15 o 5 11 0 0.01 0.00 3.03 o 6 11 0 53.09 48.62 5.40 o 0 12 0 665.29 651.00 107.67 o 1 12 0 257.43 278.30 18.02 o 2 12 0 60.95 54.46 4.64 o 3 12 0 161.75 149.92 13.51 o 4 12 0 25.86 15.55 3.83 o 5 12 0 202.63 207.53 11.23 o 6 12 0 83.70 75.96 6.43 o 1 13 0 1452.63 1316.77 30.43 o 2 13 0 27.98 25.25 4.90 o 3 13 0 1.07 0.00 2.95 o 4 13 0 95.75 98.38 6.30 o 5 13 0 109.21 96.74 6.73 o 0 14 0 48.72 49.93 8.01 o 1 14 0 219.62 201.58 7.32 o 2 14 0 284.46 275.90 18.18 o 3 14 0 163.14 161.78 9.32 o 4 14 0 90.67 91.89 8.31 o 1 15 0 163.64 135.56 8.49 o 2 15 0 183.21 192.30 9.85 o 3 15 0 4.40 0.00 3.99 o 4 15 0 3.08 8.13 5.21 o 0 16 0 16.93 15.45 6.78 o 1 16 0 203.35 216.31 14.79 o 2 16 0 2.59 6.36 4.83 o 1 0 1 2134.58 1757.56 77.95 o 2 0 1 11747.83 9115.10 318.75 o 3 0 1 9.13 18.14 1.22 o 4 0 1 13073.66 10850.05 294.01 o 5 0 1 2.09 1.61 1.24 o 6 0 1 1520.20 1463.70 28.83 o 7 0 1 583.04 579.53 14.52 o 8 0 1 119.59 126.93 8.99 o -8 1 1 326.13 304.04 12.19 o -7 1 1 60.60 75.51 8.76 o -6 1 1 769.70 675.47 11.88 o -5 1 1 571.05 494.85 17.74 o -4 1 1 511.61 442.77 16.48 o -3 1 1 64.84 34.26 1.91 o -2 1 1 5125.50 3592.87 479.89 o -1 1 1 6600.70 5540.58 173.71 o 0 1 1 83.66 84.52 5.65 o 1 1 1 6567.70 5246.88 605.53 o 2 1 1 5160.71 4471.81 82.44 o 3 1 1 64.73 39.29 1.46 o 4 1 1 510.31 455.38 17.05 o 5 1 1 576.80 485.92 23.20 o 6 1 1 755.59 700.29 16.35 o 7 1 1 58.47 88.28 10.36 o 8 1 1 324.60 308.32 17.52 o -8 2 1 103.39 116.70 12.58 o -7 2 1 69.46 63.69 5.45 o -6 2 1 232.05 223.09 7.03 o -5 2 1 57.81 55.69 3.16 o -4 2 1 2282.13 1943.72 85.62 o -3 2 1 3147.49 2589.32 78.60 o -2 2 1 922.00 779.40 25.17 o -1 2 1 1816.03 1692.17 90.88 o 0 2 1 6081.46 5776.20 588.33 o 1 2 1 1775.92 1769.43 140.34 o 2 2 1 904.10 844.04 44.93 o 3 2 1 3127.87 2672.08 97.05 o 4 2 1 2269.17 1985.91 95.26 o 5 2 1 59.92 56.63 4.46 o 6 2 1 238.52 230.06 13.15 o 7 2 1 67.48 72.54 9.89 o 8 2 1 108.21 106.89 19.08 o -8 3 1 79.15 79.56 7.86 o -7 3 1 57.23 57.96 5.09 o -6 3 1 121.71 97.94 22.76 o -5 3 1 408.11 368.59 17.24 o -4 3 1 287.76 267.78 12.40 o -3 3 1 419.31 401.03 18.78 o -2 3 1 3152.76 2704.79 161.12 o -1 3 1 7001.40 6573.30 381.62 o 0 3 1 29.82 63.29 8.29 o 1 3 1 7037.82 6816.25 613.01 o 2 3 1 3122.14 2757.46 181.95 o 3 3 1 434.14 433.84 31.90 o 4 3 1 291.72 280.00 17.16 o 5 3 1 419.29 384.14 22.87 o 6 3 1 124.53 107.97 14.75 o 7 3 1 55.70 64.91 6.60 o 8 3 1 77.06 91.58 11.78 o -8 4 1 50.93 65.78 6.08 o -7 4 1 24.48 27.55 4.99 o -6 4 1 395.55 381.96 18.70 o -5 4 1 141.16 110.34 8.57 o -4 4 1 302.15 193.28 14.20 o -3 4 1 4959.56 4796.72 346.71 o -2 4 1 265.76 276.06 29.17 o -1 4 1 3543.80 3775.49 327.44 o 0 4 1 1.11 13.14 2.46 o 1 4 1 3544.85 3564.32 317.65 o 2 4 1 263.54 287.24 27.57 o 3 4 1 4972.96 5001.99 456.04 o 4 4 1 301.01 201.05 14.17 o 5 4 1 148.48 126.54 12.57 o 6 4 1 395.42 396.78 27.80 o 7 4 1 22.96 34.03 5.70 o 8 4 1 52.70 75.37 11.21 o -8 5 1 40.03 42.13 11.54 o -7 5 1 100.76 91.66 6.10 o -6 5 1 489.13 470.26 35.07 o -5 5 1 408.46 443.35 41.55 o -4 5 1 8.04 8.97 1.93 o -3 5 1 670.38 683.87 74.01 o -2 5 1 2768.06 2659.39 243.11 o -1 5 1 1517.73 1559.50 159.09 o 0 5 1 2623.69 2792.20 382.27 o 1 5 1 1489.79 1448.41 120.26 o 2 5 1 2778.62 2832.74 291.07 o 3 5 1 659.47 673.30 74.75 o 4 5 1 8.47 8.66 1.96 o 5 5 1 412.31 453.02 39.64 o 6 5 1 491.03 477.35 40.70 o 7 5 1 105.52 103.60 5.23 o 8 5 1 39.35 65.10 11.02 o -8 6 1 100.39 122.59 9.15 o -7 6 1 31.00 36.15 6.50 o -6 6 1 150.08 141.68 16.25 o -5 6 1 103.82 103.37 14.24 o -4 6 1 912.52 781.06 97.50 o -3 6 1 1439.87 1557.15 218.09 o -2 6 1 369.73 353.34 40.02 o -1 6 1 1486.89 1529.08 152.64 o 0 6 1 2083.33 2060.55 297.41 o 1 6 1 1514.16 1508.14 128.87 o 2 6 1 353.52 353.48 42.14 o 3 6 1 1458.16 1638.70 192.77 o 4 6 1 910.72 781.33 95.71 o 5 6 1 105.20 107.52 12.10 o 6 6 1 155.44 157.83 13.44 o 7 6 1 28.89 30.90 4.51 o 8 6 1 98.30 144.53 23.04 o -8 7 1 38.05 60.57 13.94 o -7 7 1 35.36 31.79 6.12 o -6 7 1 122.54 119.75 17.78 o -5 7 1 178.81 177.49 25.49 o -4 7 1 554.14 523.57 74.49 o -3 7 1 505.55 476.67 76.95 o -2 7 1 112.63 121.98 14.81 o -1 7 1 236.90 225.17 24.18 o 0 7 1 4.92 8.03 1.22 o 1 7 1 237.30 216.79 19.54 o 2 7 1 118.97 127.21 14.21 o 3 7 1 511.95 485.77 59.99 o 4 7 1 561.01 516.91 83.74 o 5 7 1 172.02 168.75 27.56 o 6 7 1 120.73 121.47 14.85 o 7 7 1 33.78 33.20 7.11 o 8 7 1 37.62 62.22 6.45 o -7 8 1 101.77 112.71 12.57 o -6 8 1 88.23 111.28 12.46 o -5 8 1 171.90 159.53 23.23 o -4 8 1 475.99 503.33 84.56 o -3 8 1 96.68 110.90 4.92 o -2 8 1 835.58 873.31 73.21 o -1 8 1 229.47 284.50 35.06 o 0 8 1 332.06 267.82 37.53 o 1 8 1 220.79 257.84 27.24 o 2 8 1 831.36 829.58 73.82 o 3 8 1 101.17 148.02 24.34 o 4 8 1 483.50 502.58 85.72 o 5 8 1 165.25 152.22 27.61 o 6 8 1 90.68 107.70 14.02 o 7 8 1 105.24 114.70 16.09 o -7 9 1 34.51 38.72 10.95 o -6 9 1 28.70 31.18 5.03 o -5 9 1 200.70 229.07 39.03 o -4 9 1 16.32 28.50 9.48 o -3 9 1 82.02 110.29 18.06 o -2 9 1 447.65 467.48 55.59 o -1 9 1 166.14 126.01 14.57 o 0 9 1 0.96 2.59 1.25 o 1 9 1 161.29 118.78 11.49 o 2 9 1 448.64 460.14 48.46 o 3 9 1 86.35 111.97 17.50 o 4 9 1 17.79 21.68 4.48 o 5 9 1 202.38 221.89 38.71 o 6 9 1 30.15 36.96 6.81 o 7 9 1 33.56 34.62 5.76 o -7 10 1 91.81 93.71 6.74 o -6 10 1 38.13 36.84 5.04 o -5 10 1 78.23 71.38 5.53 o -4 10 1 59.67 64.76 12.66 o -3 10 1 94.14 95.24 16.68 o -2 10 1 111.98 118.89 16.37 o -1 10 1 32.97 36.14 4.12 o 0 10 1 674.54 730.25 82.86 o 1 10 1 34.15 39.92 4.94 o 2 10 1 115.67 123.17 12.93 o 3 10 1 90.24 96.07 14.60 o 4 10 1 55.76 57.17 7.92 o 5 10 1 80.34 86.92 14.89 o 6 10 1 36.48 40.60 7.71 o 7 10 1 89.31 112.78 15.71 o -6 11 1 112.40 100.78 6.61 o -5 11 1 73.19 74.08 5.72 o -4 11 1 99.27 88.50 5.68 o -3 11 1 53.81 49.29 6.00 o -2 11 1 97.39 91.69 11.24 o -1 11 1 128.69 128.30 15.57 o 0 11 1 398.50 478.01 51.53 o 1 11 1 125.81 120.75 12.71 o 2 11 1 102.40 112.66 14.58 o 3 11 1 51.74 55.29 7.38 o 4 11 1 98.89 125.43 26.01 o 5 11 1 76.28 80.93 12.25 o 6 11 1 113.54 133.42 22.93 o -6 12 1 5.43 9.58 4.11 o -5 12 1 2.26 1.70 3.43 o -4 12 1 20.07 19.15 4.04 o -3 12 1 52.54 54.61 4.82 o -2 12 1 131.55 120.37 7.58 o -1 12 1 440.39 473.13 34.80 o 0 12 1 840.88 838.97 78.74 o 1 12 1 428.11 556.15 95.11 o 2 12 1 130.14 167.07 46.13 o 3 12 1 51.51 56.69 8.25 o 4 12 1 19.30 20.12 3.92 o 5 12 1 2.15 0.00 3.21 o 6 12 1 5.83 6.27 4.02 o -5 13 1 20.24 22.00 4.59 o -4 13 1 11.00 6.76 3.61 o -3 13 1 161.17 157.44 6.98 o -2 13 1 35.70 42.10 4.40 o -1 13 1 151.16 150.91 11.02 o 0 13 1 34.07 25.18 3.32 o 1 13 1 150.25 153.23 8.43 o 2 13 1 35.54 32.20 5.19 o 3 13 1 159.65 150.62 8.67 o 4 13 1 11.40 10.13 4.66 o 5 13 1 19.55 21.82 5.73 o -4 14 1 80.61 100.17 8.25 o -3 14 1 289.04 273.88 11.29 o -2 14 1 122.75 116.86 9.56 o -1 14 1 179.56 161.51 8.59 o 0 14 1 16.69 17.26 4.57 o 1 14 1 175.73 168.22 6.86 o 2 14 1 118.66 110.56 7.85 o 3 14 1 282.60 282.04 11.52 o 4 14 1 80.38 91.55 8.37 o -3 15 1 84.86 80.38 7.89 o -2 15 1 416.62 397.86 13.22 o -1 15 1 210.25 220.44 11.59 o 0 15 1 1.02 0.64 3.73 o 1 15 1 207.52 205.64 12.25 o 2 15 1 408.52 394.31 22.23 o 3 15 1 87.36 90.56 8.22 o -2 16 1 9.27 20.96 5.55 o -1 16 1 233.27 238.55 15.45 o 0 16 1 121.57 141.38 8.72 o 1 16 1 232.53 221.68 14.89 o 2 16 1 9.45 19.35 5.46 o 0 0 2 202.46 200.92 17.71 o 1 0 2 452.81 346.24 86.58 o 2 0 2 3577.76 3642.00 146.38 o 3 0 2 139.71 115.48 3.75 o 4 0 2 3920.02 3619.78 108.88 o 5 0 2 32.25 24.36 1.78 o 6 0 2 5.86 3.99 3.52 o 7 0 2 587.19 571.19 27.46 o 8 0 2 124.89 144.65 12.81 o -8 1 2 136.00 145.63 9.26 o -7 1 2 18.80 14.63 4.66 o -6 1 2 100.67 97.12 4.87 o -5 1 2 2316.11 1962.00 72.72 o -4 1 2 568.61 543.14 24.94 o -3 1 2 6034.04 5163.80 362.84 o -2 1 2 2190.18 1957.60 78.31 o -1 1 2 2704.80 2651.67 98.14 o 0 1 2 58.87 73.33 4.64 o 1 1 2 2675.49 2721.78 123.15 o 2 1 2 2150.15 1875.12 163.83 o 3 1 2 6069.69 5277.36 118.35 o 4 1 2 557.73 520.50 21.72 o 5 1 2 2307.56 1978.05 100.52 o 6 1 2 100.89 112.21 6.75 o 7 1 2 20.35 25.53 7.73 o 8 1 2 133.01 156.43 20.68 o -8 2 2 12.39 8.99 7.30 o -7 2 2 168.15 160.29 7.11 o -6 2 2 399.82 360.12 11.16 o -5 2 2 34.41 29.53 2.55 o -4 2 2 781.21 677.95 59.10 o -3 2 2 2031.35 1742.49 40.73 o -2 2 2 333.91 255.28 6.23 o -1 2 2 1956.49 1662.62 41.66 o 0 2 2 978.24 1152.14 76.94 o 1 2 2 1937.11 1751.06 143.24 o 2 2 2 352.41 332.16 18.36 o 3 2 2 2032.40 1933.87 72.69 o 4 2 2 798.69 683.09 24.42 o 5 2 2 33.24 31.93 3.07 o 6 2 2 405.88 373.79 33.81 o 7 2 2 165.57 185.88 13.28 o 8 2 2 11.56 3.30 7.44 o -8 3 2 80.17 95.00 6.78 o -7 3 2 123.96 112.71 5.44 o -6 3 2 356.58 336.05 14.45 o -5 3 2 50.47 53.12 3.27 o -4 3 2 145.86 156.91 8.09 o -3 3 2 546.02 496.86 20.01 o -2 3 2 1571.15 1406.96 57.62 o -1 3 2 10144.62 9308.76 464.35 o 0 3 2 494.20 400.98 45.17 o 1 3 2 10106.89 9529.46 530.57 o 2 3 2 1557.83 1516.14 105.01 o 3 3 2 535.80 549.69 32.45 o 4 3 2 148.58 171.00 8.06 o 5 3 2 53.65 61.62 4.04 o 6 3 2 352.92 282.96 53.79 o 7 3 2 126.39 134.95 18.61 o 8 3 2 78.05 103.45 12.34 o -8 4 2 28.20 33.36 6.84 o -7 4 2 29.46 38.98 7.90 o -6 4 2 544.43 486.54 27.89 o -5 4 2 72.20 61.04 3.49 o -4 4 2 687.06 631.50 32.82 o -3 4 2 393.21 362.97 22.46 o -2 4 2 1292.05 1241.30 98.14 o -1 4 2 1648.24 1765.89 154.30 o 0 4 2 1.94 2.75 0.72 o 1 4 2 1657.19 1599.00 131.30 o 2 4 2 1309.23 1336.15 122.37 o 3 4 2 388.59 415.67 36.07 o 4 4 2 702.20 696.82 61.01 o 5 4 2 73.70 64.69 4.54 o 6 4 2 553.51 537.11 34.74 o 7 4 2 31.49 27.06 25.86 o 8 4 2 27.12 33.54 9.52 o -8 5 2 2.86 3.17 3.32 o -7 5 2 92.43 109.20 11.64 o -6 5 2 126.92 118.38 10.16 o -5 5 2 525.29 524.60 39.42 o -4 5 2 786.84 673.24 55.90 o -3 5 2 13.21 11.01 1.77 o -2 5 2 236.68 223.25 22.33 o -1 5 2 730.16 803.24 73.75 o 0 5 2 5.96 10.43 1.69 o 1 5 2 743.30 760.98 69.20 o 2 5 2 230.36 238.54 24.95 o 3 5 2 15.03 14.89 1.65 o 4 5 2 788.46 694.60 76.28 o 5 5 2 511.62 524.82 49.83 o 6 5 2 127.50 120.90 13.33 o 7 5 2 88.64 100.92 7.80 o 8 5 2 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