#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/78/2017816.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_2017816_Fobs loop_ _publ_author_name 'Zhang, Wenhui' 'Oliver, Allen G.' 'Serianni, Anthony S.' _publ_section_title ; 4-Deoxy-4-fluoro-\b-D-glucopyranose ; _journal_coeditor_code FN3060 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o496 _journal_page_last o498 _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 6.5323 _cell_length_b 9.2055 _cell_length_c 12.6007 _exptl_crystal_F_000 384.00 _reflns_d_resolution_high 0.8230 _[local]_cod_data_source_file fn3060Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' nd09004 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 98.80 _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, y+1/2, -z+1/2' '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 2 0 0 3991.85 3941.98 34.98 o 4 0 0 148.60 134.57 2.68 o 6 0 0 142.99 145.49 2.31 o 1 1 0 3326.45 3323.20 30.65 o 2 1 0 1848.28 1857.98 27.95 o 3 1 0 1272.08 1256.35 7.59 o 4 1 0 828.15 773.93 5.66 o 5 1 0 28.40 36.26 1.82 o 6 1 0 53.45 55.51 1.14 o 7 1 0 28.50 32.91 1.00 o 0 2 0 5501.94 5425.37 60.90 o 1 2 0 9760.50 9488.13 147.88 o 2 2 0 408.00 430.15 3.29 o 3 2 0 311.34 300.14 2.29 o 4 2 0 36.23 37.68 1.20 o 5 2 0 175.46 194.38 3.65 o 6 2 0 148.20 157.75 1.99 o 7 2 0 13.20 13.84 0.80 o 1 3 0 667.68 692.68 5.79 o 2 3 0 2285.87 2348.76 11.17 o 3 3 0 272.79 235.07 2.31 o 4 3 0 43.02 40.07 1.89 o 5 3 0 1000.29 1000.43 22.99 o 6 3 0 1.67 1.70 0.44 o 7 3 0 89.28 89.66 1.84 o 0 4 0 2295.19 2312.21 17.56 o 1 4 0 105.56 95.98 1.14 o 2 4 0 427.91 437.85 3.10 o 3 4 0 2.18 3.87 0.56 o 4 4 0 945.30 959.99 13.24 o 5 4 0 522.40 525.13 5.26 o 6 4 0 18.92 20.31 0.87 o 7 4 0 0.04 0.14 0.32 o 1 5 0 15.37 20.29 0.74 o 2 5 0 13.56 11.03 0.64 o 3 5 0 0.01 1.57 0.73 o 4 5 0 509.09 508.27 12.65 o 5 5 0 70.14 75.74 1.61 o 6 5 0 10.27 12.71 0.74 o 7 5 0 12.31 13.94 0.99 o 0 6 0 374.45 360.14 4.76 o 1 6 0 11.10 8.40 1.19 o 2 6 0 0.12 0.92 0.97 o 3 6 0 51.24 52.60 4.25 o 4 6 0 391.59 387.59 4.61 o 5 6 0 24.75 20.48 1.38 o 6 6 0 82.26 77.53 1.68 o 1 7 0 9.20 9.67 0.81 o 2 7 0 80.89 79.11 2.06 o 3 7 0 7.51 8.37 0.48 o 4 7 0 0.99 1.50 0.34 o 5 7 0 17.48 19.23 0.84 o 6 7 0 121.68 117.16 1.89 o 0 8 0 35.87 38.82 1.24 o 1 8 0 5.16 4.75 0.41 o 2 8 0 0.51 0.62 0.32 o 3 8 0 35.56 31.82 0.79 o 4 8 0 11.86 14.53 0.72 o 5 8 0 3.51 4.66 0.58 o 1 9 0 1.41 0.96 0.36 o 2 9 0 25.49 27.25 1.16 o 3 9 0 39.82 45.42 1.07 o 4 9 0 15.72 16.12 1.19 o 0 10 0 56.01 58.93 1.36 o 1 10 0 96.24 97.66 1.44 o 2 10 0 18.55 21.44 0.80 o 3 10 0 5.39 6.43 1.63 o 1 11 0 12.86 14.06 1.26 o 1 0 1 19.98 17.31 0.36 o 2 0 1 750.68 732.79 5.05 o 3 0 1 96.76 91.62 1.21 o 4 0 1 0.85 3.11 0.50 o 5 0 1 2.69 3.44 0.83 o 6 0 1 2.50 3.26 0.42 o 7 0 1 308.67 319.29 2.89 o -7 1 1 87.52 91.49 1.96 o -6 1 1 15.91 16.23 0.76 o -5 1 1 17.50 17.48 1.76 o -4 1 1 141.98 145.07 2.60 o -3 1 1 147.22 141.61 1.57 o -2 1 1 477.42 481.35 3.58 o -1 1 1 347.57 362.97 2.70 o 0 1 1 75.78 73.87 0.76 o 1 1 1 345.07 363.54 3.07 o 2 1 1 474.21 486.08 5.48 o 3 1 1 147.62 146.35 1.42 o 4 1 1 140.27 142.44 1.85 o 5 1 1 18.01 18.59 1.60 o 6 1 1 16.22 18.56 0.73 o 7 1 1 87.60 89.23 1.51 o -7 2 1 135.03 137.67 3.37 o -6 2 1 74.48 70.07 1.53 o -5 2 1 156.04 151.72 3.22 o -4 2 1 62.42 62.21 1.47 o -3 2 1 155.91 143.99 1.95 o -2 2 1 318.23 342.34 6.91 o -1 2 1 2614.27 2615.81 18.06 o 0 2 1 4226.26 4141.18 27.98 o 1 2 1 2604.75 2618.91 14.10 o 2 2 1 319.78 338.01 6.62 o 3 2 1 154.78 142.98 1.59 o 4 2 1 61.80 61.76 1.20 o 5 2 1 154.67 144.89 9.94 o 6 2 1 74.64 68.36 1.33 o 7 2 1 137.86 141.64 3.32 o -7 3 1 26.53 26.29 1.25 o -6 3 1 42.72 43.30 0.99 o -5 3 1 351.32 332.89 22.64 o -4 3 1 316.04 303.64 6.88 o -3 3 1 3.80 9.02 1.08 o -2 3 1 98.21 108.98 1.27 o -1 3 1 553.01 575.27 6.07 o 0 3 1 1491.97 1594.26 11.61 o 1 3 1 557.87 588.67 10.82 o 2 3 1 100.46 115.06 1.16 o 3 3 1 3.73 6.22 0.66 o 4 3 1 313.44 310.08 5.06 o 5 3 1 351.43 337.37 7.16 o 6 3 1 42.35 44.20 1.54 o 7 3 1 24.81 24.66 1.04 o -7 4 1 51.78 54.32 1.63 o -6 4 1 19.30 18.31 0.71 o -5 4 1 387.33 373.89 4.18 o -4 4 1 196.28 206.05 3.76 o -3 4 1 144.90 149.19 2.19 o -2 4 1 573.45 606.36 4.17 o -1 4 1 24.55 24.88 0.83 o 0 4 1 46.51 49.40 1.76 o 1 4 1 25.12 23.44 0.59 o 2 4 1 571.21 602.61 4.10 o 3 4 1 142.66 149.05 2.49 o 4 4 1 197.25 210.42 4.39 o 5 4 1 387.24 384.87 4.03 o 6 4 1 18.91 19.52 0.83 o 7 4 1 51.42 50.85 1.18 o -6 5 1 191.38 192.44 2.19 o -5 5 1 291.45 274.31 2.80 o -4 5 1 412.87 408.22 7.72 o -3 5 1 3.55 1.80 0.83 o -2 5 1 154.84 150.60 1.85 o -1 5 1 395.32 388.24 3.55 o 0 5 1 18.44 14.00 0.58 o 1 5 1 394.59 384.66 2.80 o 2 5 1 152.90 150.07 1.75 o 3 5 1 3.06 3.81 2.46 o 5 5 1 290.79 277.69 6.67 o 6 5 1 187.41 192.18 2.73 o 7 5 1 4.12 4.63 0.59 o -6 6 1 33.91 33.48 0.96 o -5 6 1 2.89 3.82 0.47 o -4 6 1 1084.16 1106.92 23.66 o -3 6 1 163.71 150.08 6.23 o -2 6 1 220.75 211.59 3.12 o -1 6 1 37.59 36.00 1.23 o 0 6 1 8.78 9.71 0.65 o 1 6 1 38.14 35.70 1.65 o 2 6 1 217.84 211.91 2.85 o 3 6 1 163.14 168.25 4.72 o 4 6 1 1082.25 1080.69 13.70 o 5 6 1 2.65 2.68 0.56 o 6 6 1 34.21 33.76 1.29 o -6 7 1 36.61 38.43 0.97 o -5 7 1 7.77 9.27 0.67 o -4 7 1 371.50 369.93 7.95 o -3 7 1 351.47 334.29 6.45 o -2 7 1 197.44 183.81 4.98 o -1 7 1 135.17 131.56 2.59 o 0 7 1 1117.77 1061.13 16.90 o 1 7 1 134.73 127.20 2.99 o 2 7 1 198.76 186.17 3.09 o 3 7 1 353.01 325.91 3.29 o 4 7 1 371.10 368.72 3.22 o 5 7 1 7.46 8.30 0.73 o 6 7 1 38.05 39.35 1.05 o -5 8 1 85.72 89.79 1.34 o -4 8 1 25.77 26.08 1.22 o -3 8 1 139.36 145.34 1.74 o -2 8 1 89.78 83.34 1.03 o -1 8 1 19.96 18.76 0.77 o 0 8 1 1.49 2.85 0.39 o 1 8 1 20.78 20.23 0.68 o 2 8 1 88.62 84.24 1.21 o 3 8 1 136.82 144.73 2.13 o 4 8 1 26.30 26.81 1.18 o 5 8 1 85.03 88.71 1.35 o -4 9 1 256.62 267.76 2.78 o -3 9 1 122.03 121.80 1.55 o -2 9 1 127.82 128.37 1.77 o -1 9 1 147.75 141.87 1.67 o 0 9 1 29.52 27.94 0.83 o 1 9 1 149.61 141.11 1.78 o 2 9 1 128.36 127.54 1.45 o 3 9 1 123.10 123.83 3.46 o 4 9 1 256.65 266.84 4.94 o -3 10 1 47.11 50.18 1.04 o -2 10 1 77.36 84.01 2.16 o -1 10 1 11.94 11.04 0.71 o 0 10 1 18.03 18.64 0.80 o 1 10 1 12.32 12.75 0.90 o 2 10 1 79.34 89.34 3.85 o 3 10 1 45.88 51.14 3.36 o -1 11 1 85.53 92.29 1.41 o 0 11 1 118.17 117.70 5.49 o 1 11 1 87.40 91.63 2.13 o 0 0 2 33.75 38.19 0.68 o 1 0 2 1100.13 1094.48 7.74 o 2 0 2 504.45 516.30 3.87 o 3 0 2 2.23 1.57 0.53 o 4 0 2 27.42 25.77 0.99 o 5 0 2 2.97 3.70 0.85 o 6 0 2 19.77 19.26 0.67 o 7 0 2 55.39 61.12 1.11 o -7 1 2 235.83 240.58 2.37 o -6 1 2 48.73 46.54 1.11 o -5 1 2 179.64 187.43 3.59 o -4 1 2 388.74 359.90 4.00 o -3 1 2 617.64 667.45 6.95 o -2 1 2 351.64 339.44 2.87 o -1 1 2 1469.32 1494.68 13.67 o 0 1 2 2772.85 2627.76 14.76 o 1 1 2 1462.40 1478.98 9.27 o 2 1 2 356.05 343.37 2.90 o 3 1 2 612.43 655.15 3.81 o 4 1 2 391.31 362.77 4.39 o 5 1 2 179.80 185.51 5.07 o 6 1 2 49.10 46.50 1.10 o 7 1 2 233.89 242.06 2.45 o -7 2 2 112.45 115.42 2.08 o -6 2 2 270.37 266.30 5.43 o -5 2 2 418.57 410.99 8.44 o -4 2 2 23.31 21.41 1.18 o -3 2 2 664.36 653.24 4.47 o -2 2 2 2006.15 2110.41 10.23 o -1 2 2 201.03 203.40 2.46 o 0 2 2 45.92 48.45 0.67 o 1 2 2 202.06 205.28 2.78 o 2 2 2 2010.81 2113.52 14.82 o 3 2 2 670.86 671.36 10.79 o 4 2 2 23.23 19.59 0.94 o 5 2 2 422.86 415.45 8.02 o 6 2 2 270.42 262.96 3.04 o 7 2 2 111.37 116.05 2.90 o -7 3 2 38.29 37.37 1.26 o -6 3 2 18.51 17.57 0.76 o -5 3 2 251.80 258.65 2.30 o -4 3 2 27.97 26.81 1.04 o -3 3 2 334.77 372.50 3.19 o -2 3 2 993.68 1025.52 6.03 o -1 3 2 855.66 878.06 5.25 o 0 3 2 82.28 92.72 2.31 o 1 3 2 854.55 874.13 14.22 o 2 3 2 987.22 1038.61 7.29 o 3 3 2 331.39 365.76 4.71 o 4 3 2 28.65 29.07 1.23 o 5 3 2 248.70 256.11 2.94 o 6 3 2 18.80 17.82 0.99 o 7 3 2 38.74 38.22 0.96 o -7 4 2 38.18 36.95 1.83 o -6 4 2 30.47 31.61 1.86 o -5 4 2 709.40 662.36 5.66 o -4 4 2 225.82 226.05 3.45 o -3 4 2 34.74 38.20 1.18 o -2 4 2 1495.48 1519.71 10.15 o -1 4 2 450.50 429.07 3.74 o 0 4 2 820.95 798.64 4.79 o 1 4 2 452.96 424.38 2.68 o 2 4 2 1495.64 1527.70 16.73 o 3 4 2 34.70 40.23 1.85 o 4 4 2 226.64 242.21 7.69 o 5 4 2 715.08 709.02 15.18 o 6 4 2 31.07 29.42 0.95 o 7 4 2 38.65 37.60 1.47 o -6 5 2 138.08 132.71 2.04 o -5 5 2 40.03 38.67 1.24 o -4 5 2 177.68 170.86 4.89 o -3 5 2 1301.59 1290.13 13.03 o -2 5 2 1386.11 1347.35 10.78 o -1 5 2 171.76 170.98 2.47 o 0 5 2 360.53 338.44 2.69 o 1 5 2 171.16 170.89 1.65 o 2 5 2 1386.08 1382.36 14.66 o 3 5 2 1299.73 1333.81 24.22 o 4 5 2 176.36 182.51 7.02 o 5 5 2 40.12 36.99 4.20 o 6 5 2 137.74 130.72 2.41 o 7 5 2 70.05 78.20 1.98 o -6 6 2 86.54 86.31 1.47 o -5 6 2 17.47 18.41 1.14 o -4 6 2 54.73 54.67 1.38 o -3 6 2 432.97 414.25 11.17 o -2 6 2 121.62 118.74 2.54 o -1 6 2 67.21 69.75 1.88 o 0 6 2 813.55 765.94 6.89 o 1 6 2 66.69 69.12 1.43 o 2 6 2 124.43 123.46 3.67 o 3 6 2 433.59 440.39 8.18 o 4 6 2 54.76 52.51 2.40 o 5 6 2 17.24 16.82 1.05 o 6 6 2 87.02 83.26 1.71 o -6 7 2 40.13 40.34 1.48 o -5 7 2 23.15 24.51 0.91 o -4 7 2 17.77 17.31 0.75 o -3 7 2 1175.49 1154.42 8.84 o -2 7 2 17.49 19.96 1.93 o -1 7 2 20.02 20.84 1.09 o 0 7 2 5.63 5.56 0.69 o 1 7 2 20.24 19.16 1.70 o 2 7 2 17.32 18.44 1.12 o 3 7 2 1177.62 1149.88 10.77 o 4 7 2 17.59 17.43 0.73 o 5 7 2 22.91 24.91 1.48 o 6 7 2 39.89 39.84 1.48 o -5 8 2 11.85 12.53 0.80 o -4 8 2 127.25 133.26 1.75 o -3 8 2 52.92 52.54 1.07 o -2 8 2 168.74 163.80 2.30 o -1 8 2 439.52 415.36 2.72 o 0 8 2 285.63 269.45 2.17 o 1 8 2 438.77 416.54 3.39 o 2 8 2 169.92 164.88 1.65 o 3 8 2 51.97 52.84 1.50 o 4 8 2 127.23 134.84 2.02 o 5 8 2 11.31 13.27 0.73 o -4 9 2 78.13 80.68 1.33 o -3 9 2 30.47 29.20 0.87 o -2 9 2 154.63 156.44 1.97 o -1 9 2 316.97 307.35 3.10 o 0 9 2 148.94 143.92 1.87 o 1 9 2 314.70 302.92 3.32 o 2 9 2 155.52 151.16 1.60 o 3 9 2 29.93 30.01 0.81 o 4 9 2 78.85 83.15 2.37 o -3 10 2 5.57 6.20 0.45 o -2 10 2 269.19 279.22 4.21 o -1 10 2 11.50 11.77 0.62 o 0 10 2 12.88 13.79 0.75 o 1 10 2 11.24 12.27 0.86 o 2 10 2 266.37 282.46 3.68 o 3 10 2 5.64 8.40 0.89 o -1 11 2 247.50 260.61 4.45 o 0 11 2 0.21 0.82 0.39 o 1 0 3 297.00 306.96 2.83 o 2 0 3 633.03 636.05 4.70 o 3 0 3 67.37 66.01 1.37 o 4 0 3 55.82 58.49 1.49 o 5 0 3 139.42 125.04 2.83 o 6 0 3 544.88 522.37 4.36 o 7 0 3 604.13 615.15 5.10 o -7 1 3 234.62 239.69 2.65 o -6 1 3 367.68 359.06 4.20 o -5 1 3 55.56 55.28 1.99 o -4 1 3 246.91 252.94 3.41 o -3 1 3 151.27 152.81 1.86 o -2 1 3 500.61 494.81 2.91 o -1 1 3 1566.31 1555.05 13.29 o 0 1 3 53.30 49.88 0.82 o 1 1 3 1567.18 1551.90 9.68 o 2 1 3 497.58 486.76 4.14 o 3 1 3 152.92 155.95 1.78 o 4 1 3 246.67 257.31 3.56 o 5 1 3 55.88 56.70 2.36 o 6 1 3 364.95 349.88 3.42 o 7 1 3 236.38 239.64 2.30 o -7 2 3 112.83 118.35 2.35 o -6 2 3 406.21 381.71 3.45 o -5 2 3 258.84 247.18 6.62 o -4 2 3 70.75 67.51 1.96 o -3 2 3 697.30 754.78 5.31 o -2 2 3 908.57 1028.36 7.76 o -1 2 3 2281.37 2369.72 14.53 o 0 2 3 74.36 73.21 0.94 o 1 2 3 2295.60 2366.84 14.50 o 2 2 3 908.83 1016.80 5.01 o 3 2 3 703.02 757.68 6.43 o 4 2 3 69.53 67.72 1.80 o 5 2 3 261.20 249.54 4.18 o 6 2 3 407.59 387.15 3.88 o 7 2 3 113.36 117.30 2.49 o -7 3 3 1.58 2.04 0.70 o -6 3 3 64.52 62.33 1.43 o -5 3 3 310.63 285.35 2.71 o -4 3 3 189.24 189.85 7.61 o -3 3 3 297.02 321.89 3.66 o -2 3 3 61.86 66.35 1.42 o -1 3 3 326.47 336.91 2.75 o 0 3 3 33.90 51.76 1.58 o 1 3 3 322.97 333.57 2.58 o 2 3 3 62.45 67.46 1.06 o 3 3 3 296.12 316.45 3.74 o 4 3 3 190.37 188.39 6.77 o 5 3 3 306.37 282.79 3.53 o 6 3 3 64.82 61.51 2.05 o 7 3 3 1.33 1.09 0.33 o -7 4 3 48.56 49.93 1.98 o -6 4 3 6.58 5.11 0.58 o -5 4 3 74.05 69.68 1.86 o -4 4 3 3.10 1.20 0.59 o -3 4 3 346.80 339.06 3.97 o -2 4 3 1673.66 1772.63 10.05 o -1 4 3 106.82 98.27 1.23 o 0 4 3 82.92 74.16 1.79 o 1 4 3 106.98 98.88 1.15 o 2 4 3 1672.43 1802.04 20.68 o 3 4 3 349.87 353.50 5.91 o 4 4 3 2.90 0.32 1.29 o 5 4 3 75.98 70.27 1.98 o 6 4 3 7.13 6.05 0.61 o 7 4 3 48.66 48.85 1.82 o -6 5 3 141.97 139.38 2.06 o -5 5 3 222.46 205.83 4.73 o -4 5 3 16.75 18.00 1.12 o -3 5 3 238.86 226.99 4.17 o -2 5 3 101.88 92.23 2.07 o -1 5 3 228.45 232.18 2.30 o 0 5 3 5.19 6.38 0.45 o 1 5 3 228.28 231.51 2.02 o 2 5 3 101.89 94.02 2.07 o 3 5 3 237.87 226.61 9.19 o 4 5 3 17.24 19.13 1.07 o 5 5 3 220.74 213.82 13.89 o 6 5 3 140.85 140.98 3.66 o -6 6 3 32.22 28.68 1.21 o -5 6 3 253.94 240.49 3.05 o -4 6 3 51.38 56.39 1.80 o -3 6 3 67.78 61.00 4.15 o -2 6 3 23.44 30.50 6.38 o -1 6 3 57.93 52.28 1.50 o 0 6 3 83.44 78.69 1.65 o 1 6 3 58.14 54.27 1.25 o 2 6 3 22.48 23.43 1.79 o 3 6 3 67.90 68.61 2.82 o 4 6 3 52.74 54.36 1.77 o 5 6 3 254.76 242.20 11.17 o 6 6 3 33.94 29.93 1.01 o -5 7 3 3.92 4.29 0.40 o -4 7 3 25.72 28.52 0.83 o -3 7 3 22.66 23.75 0.90 o -2 7 3 128.57 125.85 1.39 o -1 7 3 184.77 185.01 2.77 o 0 7 3 21.64 20.92 1.12 o 1 7 3 184.52 190.06 2.66 o 2 7 3 129.44 128.07 1.96 o 3 7 3 22.09 23.39 1.17 o 4 7 3 24.94 27.38 1.38 o 5 7 3 4.04 4.87 1.09 o -5 8 3 14.82 14.51 0.69 o -4 8 3 104.31 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