#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:10:23 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180974 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/54/2205435.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_2205435_Fobs loop_ _publ_author_name 'Harding, Christopher C.' 'Watkin, David J.' 'Hotchkiss, David J.' 'Cook, Joseph M. D.' 'Fleet, George W. J.' _publ_section_title ; 1-Amino-N,N-dibenzyl-1,6-dideoxy-\b-L-fructofuranose ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o995 _journal_page_last o997 _journal_volume 61 _journal_year 2005 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _audit_creation_date 05-03-02 _audit_creation_method CRYSTALS _cell_angle_alpha 90 _cell_angle_beta 103.8824(11) _cell_angle_gamma 90 _cell_length_a 10.8823(2) _cell_length_b 5.46900(10) _cell_length_c 15.3816(2) _cod_data_source_file cf64143sup2.hkl _cod_data_source_block 3 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_calc _refln_F_squared_sigma _refln_observed_status 2 0 0 1529.40 0.00 80.30 x 3 0 0 244.50 247.42 11.00 o 4 0 0 1022.50 1037.79 46.30 o 5 0 0 157.10 160.04 4.50 o 6 0 0 56.10 55.07 2.00 o 7 0 0 77.20 74.57 2.40 o 8 0 0 403.90 389.91 10.50 o 9 0 0 21.00 20.78 0.70 o 10 0 0 270.50 264.70 12.10 o 11 0 0 8.30 11.87 1.10 o 12 0 0 8.70 7.92 4.10 o 2 1 0 540.65 600.08 22.11 o 3 1 0 549.75 582.29 24.58 o 4 1 0 35.95 24.08 1.92 o 5 1 0 71.60 71.42 2.70 o 6 1 0 389.60 373.96 13.90 o 7 1 0 57.80 60.77 1.70 o 8 1 0 6.30 9.46 1.20 o 9 1 0 234.80 229.71 8.40 o 10 1 0 13.00 14.76 1.20 o 11 1 0 15.20 14.66 2.56 o 12 1 0 10.20 7.09 2.90 o 13 1 0 10.75 6.22 5.00 o 0 2 0 314.90 314.02 15.30 o 1 2 0 47.60 46.52 2.05 o 2 2 0 1463.70 1487.57 48.57 o 3 2 0 38.95 32.52 1.70 o 4 2 0 213.25 201.32 7.71 o 5 2 0 115.60 111.83 3.60 o 6 2 0 146.55 155.26 7.83 o 7 2 0 116.95 118.99 6.32 o 8 2 0 285.10 273.76 8.80 o 9 2 0 26.70 23.62 1.90 o 10 2 0 47.00 48.67 2.60 o 11 2 0 24.10 27.16 2.40 o 12 2 0 13.60 11.05 4.10 o 13 2 0 31.50 41.27 6.50 o 1 3 0 151.40 154.64 5.00 o 2 3 0 917.85 867.56 31.55 o 3 3 0 114.10 110.76 5.08 o 4 3 0 27.45 31.58 1.70 o 5 3 0 156.85 157.92 6.98 o 6 3 0 305.65 305.11 10.58 o 7 3 0 390.60 386.87 16.87 o 8 3 0 130.45 118.53 6.41 o 9 3 0 19.50 15.35 2.95 o 10 3 0 0.95 0.63 2.22 o 11 3 0 18.50 19.80 4.08 o 12 3 0 11.80 9.63 4.00 o 0 4 0 345.90 335.67 16.50 o 1 4 0 144.40 143.46 5.30 o 2 4 0 38.90 36.23 2.41 o 3 4 0 8.25 7.74 1.46 o 4 4 0 309.30 307.89 17.34 o 5 4 0 17.20 17.95 2.56 o 6 4 0 88.20 81.10 5.76 o 7 4 0 9.35 8.21 2.00 o 8 4 0 13.50 15.21 1.96 o 9 4 0 30.80 32.05 3.74 o 10 4 0 6.90 1.18 3.71 o 11 4 0 8.90 11.90 3.10 o 1 5 0 77.00 74.64 4.27 o 2 5 0 104.50 102.34 5.22 o 3 5 0 106.30 100.02 5.96 o 4 5 0 28.55 33.21 2.89 o 5 5 0 33.00 29.05 2.81 o 6 5 0 12.45 9.71 3.40 o 7 5 0 57.60 54.91 3.20 o 8 5 0 68.50 59.83 5.20 o 9 5 0 41.50 40.79 4.60 o 0 6 0 167.80 175.07 10.90 o 1 6 0 47.80 44.21 2.80 o 2 6 0 55.20 59.22 4.20 o 3 6 0 6.70 5.35 2.60 o 4 6 0 12.90 14.75 3.00 o 5 6 0 4.60 6.41 2.20 o 6 6 0 13.70 12.43 3.30 o 7 6 0 16.00 12.58 3.20 o 1 7 0 8.90 7.58 3.20 o 2 7 0 13.30 14.47 3.60 o -13 0 1 11.20 6.92 3.70 o -12 0 1 8.90 0.91 3.70 o -11 0 1 70.20 62.22 7.00 o -10 0 1 192.70 186.05 4.20 o -9 0 1 2.90 1.31 0.40 o -8 0 1 92.80 93.42 2.30 o -7 0 1 14.40 16.89 0.70 o -6 0 1 19.30 16.26 1.00 o -5 0 1 345.20 334.47 12.40 o -4 0 1 -0.10 0.18 0.25 o 0 0 1 -0.40 0.00 0.25 x 1 0 1 -0.10 0.00 0.13 x 2 0 1 2.50 2.15 0.30 o 3 0 1 26.50 25.93 0.80 o 4 0 1 932.80 942.72 28.20 o 5 0 1 11.40 10.81 0.60 o 6 0 1 1.20 0.58 0.40 o 7 0 1 224.50 212.88 7.10 o 8 0 1 12.30 11.47 0.70 o 9 0 1 157.60 143.61 3.70 o 10 0 1 2.90 4.59 1.10 o 11 0 1 72.10 69.49 4.50 o 12 0 1 2.90 0.49 3.90 o 13 0 1 2.60 3.63 5.10 o -13 1 1 11.45 12.76 4.71 o -12 1 1 5.95 5.45 2.93 o -11 1 1 35.20 41.79 2.00 o -10 1 1 17.80 18.26 1.30 o -9 1 1 112.50 109.29 3.90 o -8 1 1 217.70 212.92 7.30 o -7 1 1 20.00 17.63 1.30 o -6 1 1 118.50 119.34 3.70 o -5 1 1 1041.50 1021.49 37.00 o -4 1 1 310.75 321.33 14.30 o -3 1 1 838.55 916.47 26.96 o -2 1 1 978.20 1078.64 27.71 o 0 1 1 1267.05 0.00 47.97 x 1 1 1 469.40 492.48 11.81 o 2 1 1 1172.45 1236.02 42.10 o 3 1 1 578.20 637.00 25.66 o 4 1 1 515.75 523.28 22.05 o 5 1 1 61.10 67.98 1.70 o 6 1 1 115.20 105.80 3.00 o 7 1 1 203.00 197.78 5.40 o 8 1 1 56.70 60.12 2.40 o 9 1 1 16.00 15.70 1.20 o 10 1 1 262.20 250.81 10.50 o 11 1 1 5.85 3.32 2.30 o 12 1 1 9.15 8.43 3.60 o 13 1 1 7.65 5.00 6.15 o -13 2 1 4.00 4.16 3.80 o -12 2 1 10.40 7.39 3.20 o -11 2 1 0.80 2.64 2.50 o -10 2 1 78.30 77.90 3.60 o -9 2 1 252.20 244.33 8.90 o -8 2 1 55.90 54.16 2.40 o -7 2 1 119.50 134.54 4.60 o -6 2 1 67.30 68.16 3.45 o -5 2 1 114.30 107.82 5.30 o -4 2 1 71.80 68.05 2.90 o -3 2 1 45.85 46.23 1.90 o -2 2 1 674.25 667.78 31.52 o -1 2 1 337.75 332.53 10.81 o 0 2 1 457.35 471.94 17.30 o 1 2 1 420.35 418.18 17.18 o 2 2 1 471.65 499.12 15.65 o 3 2 1 6.40 5.79 1.12 o 4 2 1 1.05 1.55 1.13 o 5 2 1 4.35 3.98 1.32 o 6 2 1 204.80 199.16 8.15 o 7 2 1 75.30 72.28 4.18 o 8 2 1 171.10 173.53 5.20 o 9 2 1 34.00 32.46 1.50 o 10 2 1 29.20 31.52 1.50 o 11 2 1 5.00 6.18 1.50 o 12 2 1 46.20 45.69 7.70 o -12 3 1 3.70 1.66 4.60 o -11 3 1 22.25 27.29 3.86 o -10 3 1 6.50 5.76 1.90 o -9 3 1 68.55 66.14 5.31 o -8 3 1 41.65 42.93 2.62 o -7 3 1 190.25 187.02 7.85 o -6 3 1 121.70 122.66 4.60 o -5 3 1 177.30 174.76 6.81 o -4 3 1 9.50 8.05 1.15 o -3 3 1 350.25 310.57 12.30 o -2 3 1 380.10 357.62 10.53 o -1 3 1 427.35 431.78 13.29 o 0 3 1 8.70 9.18 1.87 o 1 3 1 63.45 73.38 3.57 o 2 3 1 35.85 32.55 2.55 o 3 3 1 336.80 303.75 19.65 o 4 3 1 30.65 24.37 2.62 o 5 3 1 2.90 4.43 0.95 o 6 3 1 86.45 90.94 3.35 o 7 3 1 85.55 85.43 3.23 o 8 3 1 271.45 266.58 12.75 o 9 3 1 83.55 74.67 6.93 o 10 3 1 31.70 30.03 4.20 o 11 3 1 3.10 1.17 1.70 o 12 3 1 29.10 22.39 6.40 o -11 4 1 22.90 21.80 3.30 o -10 4 1 7.15 7.84 3.24 o -9 4 1 0.55 1.94 2.45 o -8 4 1 10.00 10.33 1.59 o -7 4 1 24.65 24.59 1.97 o -6 4 1 9.40 13.28 1.98 o -5 4 1 78.60 78.15 5.32 o -4 4 1 117.35 118.29 5.61 o -3 4 1 178.30 177.97 6.35 o -2 4 1 126.85 114.33 4.47 o -1 4 1 42.15 42.93 2.40 o 0 4 1 277.95 262.67 12.26 o 1 4 1 89.65 82.12 3.59 o 2 4 1 63.35 65.66 3.06 o 3 4 1 118.35 118.85 4.43 o 4 4 1 14.55 16.43 2.06 o 5 4 1 197.10 194.39 10.63 o 6 4 1 196.90 184.93 9.87 o 7 4 1 15.95 18.33 1.87 o 8 4 1 99.50 95.81 7.07 o 9 4 1 14.10 10.48 3.16 o 10 4 1 34.70 35.80 3.40 o 11 4 1 -3.50 3.51 3.30 o -9 5 1 8.10 7.27 2.70 o -8 5 1 26.00 29.46 2.60 o -7 5 1 30.30 30.00 4.00 o -6 5 1 19.40 18.78 3.28 o -5 5 1 82.25 87.70 5.21 o -4 5 1 17.40 19.24 2.55 o -3 5 1 12.35 10.47 1.82 o -2 5 1 28.60 26.02 2.89 o -1 5 1 51.80 49.50 3.20 o 0 5 1 30.05 33.37 2.45 o 1 5 1 18.70 23.25 2.20 o 2 5 1 70.65 70.77 3.96 o 3 5 1 8.35 9.15 1.75 o 4 5 1 44.85 45.49 3.45 o 5 5 1 54.85 58.19 4.08 o 6 5 1 60.10 64.28 3.90 o 7 5 1 11.00 12.31 1.70 o 8 5 1 23.70 20.04 3.00 o 9 5 1 15.80 10.09 2.70 o -7 6 1 31.80 27.21 6.10 o -6 6 1 1.90 2.21 2.00 o -5 6 1 4.90 2.31 2.90 o -4 6 1 1.90 4.00 1.80 o -3 6 1 42.50 43.50 3.90 o -2 6 1 21.50 18.27 3.00 o -1 6 1 32.30 33.36 2.50 o 0 6 1 7.10 8.00 1.60 o 1 6 1 39.00 39.18 2.90 o 2 6 1 23.70 22.21 2.90 o 3 6 1 33.40 37.80 2.90 o 4 6 1 13.90 11.00 2.60 o 5 6 1 4.50 4.39 2.90 o 6 6 1 6.10 8.06 2.50 o 7 6 1 48.30 43.03 5.50 o -2 7 1 15.40 18.07 4.10 o -1 7 1 7.90 2.44 2.70 o 0 7 1 15.20 16.77 3.50 o 1 7 1 3.90 0.49 3.40 o 2 7 1 -3.40 3.11 4.80 o -13 0 2 19.00 8.83 4.40 o -12 0 2 11.60 10.91 3.00 o -11 0 2 -1.10 0.09 2.80 o -10 0 2 22.20 19.09 1.00 o -9 0 2 215.40 211.30 7.50 o -8 0 2 283.20 263.46 7.30 o -7 0 2 340.30 334.68 10.90 o -6 0 2 1998.90 1970.60 60.20 o -5 0 2 730.00 731.50 23.60 o -4 0 2 1.10 0.61 0.70 o -3 0 2 118.50 131.05 3.80 o -2 0 2 1217.90 1920.45 50.00 x -1 0 2 -0.20 0.00 0.18 x 0 0 2 0.10 0.00 0.06 x 2 0 2 2084.20 2396.47 41.40 o 3 0 2 189.40 202.44 4.00 o 4 0 2 318.90 330.78 8.10 o 5 0 2 138.20 121.11 3.70 o 6 0 2 77.80 76.71 2.30 o 7 0 2 -0.40 0.76 0.63 o 8 0 2 117.00 116.76 3.40 o 9 0 2 2.00 3.82 0.50 o 10 0 2 50.30 49.56 3.60 o 11 0 2 20.10 26.27 2.30 o 12 0 2 1.10 1.29 3.50 o 13 0 2 9.60 10.53 5.00 o -13 1 2 6.35 6.56 3.77 o -12 1 2 46.05 41.60 5.07 o -11 1 2 3.00 3.26 0.70 o -10 1 2 3.30 4.53 1.00 o -9 1 2 63.20 60.78 2.90 o -8 1 2 184.50 177.38 7.50 o -7 1 2 86.60 85.03 5.50 o -6 1 2 583.90 574.85 28.34 o -5 1 2 40.45 39.26 1.68 o -4 1 2 1037.50 1042.16 36.52 o -3 1 2 446.65 481.72 14.26 o -2 1 2 365.20 383.94 10.87 o -1 1 2 2093.50 2364.85 79.00 o 0 1 2 63.35 67.54 2.00 o 1 1 2 1225.10 1335.40 27.83 o 2 1 2 582.30 592.39 22.46 o 3 1 2 506.40 504.26 14.44 o 4 1 2 340.95 347.48 10.04 o 5 1 2 464.15 451.01 16.34 o 6 1 2 37.50 32.18 1.87 o 7 1 2 70.80 63.66 2.85 o 8 1 2 155.05 153.94 6.74 o 9 1 2 42.30 50.22 2.30 o 10 1 2 30.75 36.33 3.26 o 11 1 2 99.20 90.71 7.66 o 12 1 2 1.40 9.61 4.30 o 13 1 2 6.10 8.75 4.15 o -13 2 2 41.80 38.58 6.10 o -12 2 2 15.50 15.33 2.50 o -11 2 2 -0.10 3.34 0.76 o -10 2 2 71.50 72.08 3.90 o -9 2 2 57.20 61.08 4.90 o -8 2 2 482.20 474.44 16.10 o -7 2 2 257.10 261.74 7.10 o -6 2 2 194.00 198.34 8.70 o -5 2 2 125.85 125.24 4.70 o -4 2 2 152.05 139.58 6.40 o -3 2 2 19.30 16.07 1.25 o -2 2 2 348.85 346.45 10.38 o -1 2 2 4.30 3.52 0.80 o 0 2 2 108.55 100.85 3.91 o 1 2 2 622.60 623.71 24.70 o 2 2 2 678.40 690.35 20.85 o 3 2 2 629.00 570.54 18.24 o 4 2 2 116.85 118.01 3.90 o 5 2 2 291.75 259.32 9.87 o 6 2 2 0.55 1.29 2.14 o 7 2 2 137.15 139.03 6.68 o 8 2 2 113.20 111.90 3.50 o 9 2 2 121.30 115.44 4.10 o 10 2 2 -0.60 1.74 1.39 o 11 2 2 1.20 1.72 1.20 o 12 2 2 25.80 23.66 5.20 o -12 3 2 46.20 50.70 5.46 o -11 3 2 2.05 1.56 4.01 o -10 3 2 54.75 58.78 4.33 o -9 3 2 32.60 37.08 3.39 o -8 3 2 277.20 278.45 12.38 o -7 3 2 131.05 128.70 6.59 o -6 3 2 40.50 37.42 2.25 o -5 3 2 144.05 135.64 5.82 o -4 3 2 10.45 12.79 1.65 o -3 3 2 71.95 71.50 2.65 o -2 3 2 173.60 171.93 5.23 o -1 3 2 409.50 360.10 15.53 o 0 3 2 858.50 834.53 30.74 o 1 3 2 751.15 707.40 21.04 o 2 3 2 64.20 69.58 3.24 o 3 3 2 160.10 149.10 5.75 o 4 3 2 91.75 78.60 3.61 o 5 3 2 134.40 124.39 4.86 o 6 3 2 54.05 53.52 2.57 o 7 3 2 75.55 70.80 3.61 o 8 3 2 21.10 21.22 2.02 o 9 3 2 13.95 15.54 3.06 o 10 3 2 71.65 65.59 7.09 o 11 3 2 6.20 5.77 1.80 o 12 3 2 21.30 18.69 6.30 o -11 4 2 64.80 70.61 7.10 o -10 4 2 56.75 59.64 5.63 o -9 4 2 3.30 4.63 1.68 o -8 4 2 24.40 28.32 2.41 o -7 4 2 30.35 30.33 3.36 o -6 4 2 38.65 41.40 3.58 o -5 4 2 67.00 69.51 4.82 o -4 4 2 57.35 53.68 3.20 o -3 4 2 50.20 55.31 2.35 o -2 4 2 132.20 130.22 4.89 o -1 4 2 51.90 47.49 2.60 o 0 4 2 425.85 402.81 18.70 o 1 4 2 24.15 24.55 1.67 o 2 4 2 4.10 5.11 1.30 o 3 4 2 116.05 115.08 4.62 o 4 4 2 100.60 108.34 5.71 o 5 4 2 49.10 53.46 4.45 o 6 4 2 11.50 12.43 1.71 o 7 4 2 5.20 3.75 1.90 o 8 4 2 1.20 0.32 1.95 o 9 4 2 15.10 17.44 3.01 o 10 4 2 12.90 15.27 2.20 o -9 5 2 6.00 5.45 2.40 o -8 5 2 8.60 7.73 1.70 o -7 5 2 32.95 27.67 4.65 o -6 5 2 17.85 21.44 3.74 o -5 5 2 36.25 30.39 3.34 o -4 5 2 56.75 56.94 4.00 o -3 5 2 7.00 5.78 1.96 o -2 5 2 222.20 203.45 10.31 o -1 5 2 230.95 221.92 10.87 o 0 5 2 17.40 17.39 2.20 o 1 5 2 351.20 332.18 15.32 o 2 5 2 31.35 33.66 2.50 o 3 5 2 60.20 49.34 3.51 o 4 5 2 44.25 45.46 3.35 o 5 5 2 40.45 45.56 3.21 o 6 5 2 34.20 32.83 2.40 o 7 5 2 34.10 31.36 2.70 o 8 5 2 31.50 25.52 3.40 o 9 5 2 73.70 62.75 5.90 o -7 6 2 3.30 4.47 5.00 o -6 6 2 10.00 14.38 3.20 o -5 6 2 29.70 36.73 3.70 o -4 6 2 3.90 2.70 2.90 o -3 6 2 47.80 50.30 3.80 o -2 6 2 7.10 10.96 3.10 o -1 6 2 3.35 2.45 4.15 o 0 6 2 43.80 47.53 4.44 o 1 6 2 13.50 15.97 2.70 o 2 6 2 23.40 19.70 3.50 o 3 6 2 11.70 11.81 3.10 o 4 6 2 6.90 5.55 2.60 o 5 6 2 29.20 28.77 3.70 o 6 6 2 8.00 8.27 2.90 o -2 7 2 4.90 4.20 2.70 o -1 7 2 8.80 7.86 3.00 o 0 7 2 0.70 3.56 4.85 o 1 7 2 24.40 20.80 3.80 o -14 0 3 -1.40 0.02 3.10 o -13 0 3 47.60 61.13 7.70 o -12 0 3 53.40 56.43 6.30 o -11 0 3 25.20 28.61 1.20 o -10 0 3 41.20 44.95 2.20 o -9 0 3 194.70 195.13 7.60 o -8 0 3 150.60 152.45 6.90 o -7 0 3 215.60 209.55 9.00 o -6 0 3 49.40 48.10 2.70 o -5 0 3 353.00 343.74 11.70 o -4 0 3 392.10 390.30 13.30 o -3 0 3 517.20 592.56 22.20 o -2 0 3 2596.50 2889.47 56.30 o -1 0 3 263.20 585.80 12.20 x 0 0 3 1696.20 1942.76 41.60 o 1 0 3 40.00 40.07 1.00 o 2 0 3 394.20 431.84 8.80 o 3 0 3 2.70 1.98 0.60 o 4 0 3 27.70 26.43 0.90 o 5 0 3 549.60 564.95 13.50 o 6 0 3 155.80 159.82 4.60 o 7 0 3 19.00 19.56 1.00 o 8 0 3 0.30 1.18 0.66 o 9 0 3 9.20 12.22 0.80 o 10 0 3 4.40 4.91 1.40 o 11 0 3 19.30 20.28 2.10 o 12 0 3 15.70 16.73 3.80 o 13 0 3 3.70 2.39 4.20 o -13 1 3 14.20 12.05 5.00 o -12 1 3 3.40 2.93 1.10 o -11 1 3 27.80 24.75 2.30 o -10 1 3 66.90 70.21 2.70 o -9 1 3 0.00 0.83 0.01 o -8 1 3 104.30 109.30 5.16 o -7 1 3 102.85 101.62 5.41 o -6 1 3 159.90 165.07 6.60 o -5 1 3 754.10 733.81 33.36 o -4 1 3 263.90 244.39 9.96 o -3 1 3 175.30 173.24 5.85 o -2 1 3 1627.55 1804.50 44.67 o -1 1 3 1451.20 1606.12 38.20 o 0 1 3 3424.05 3820.67 81.74 o 1 1 3 404.50 448.70 10.62 o 2 1 3 319.65 306.29 8.30 o 3 1 3 537.95 540.27 14.65 o 4 1 3 585.00 578.14 17.05 o 5 1 3 21.65 25.58 1.52 o 6 1 3 338.95 348.07 11.93 o 7 1 3 162.10 163.70 6.32 o 8 1 3 297.15 302.18 12.24 o 9 1 3 100.80 104.77 5.46 o 10 1 3 2.05 1.53 2.57 o 11 1 3 2.40 0.98 2.62 o 12 1 3 18.85 16.31 5.41 o -13 2 3 14.00 9.67 3.60 o -12 2 3 17.40 14.19 2.70 o -11 2 3 9.70 9.85 1.60 o -10 2 3 7.20 8.37 2.00 o -9 2 3 136.00 148.82 8.10 o -8 2 3 37.00 47.68 3.40 o -7 2 3 11.00 9.29 0.70 o -6 2 3 89.30 83.79 4.41 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