#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/62/2226214.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_2226214_Fobs loop_ _publ_author_name 'Jenkinson, Sarah F.' 'Best, Daniel' 'Izumori, Ken' 'Wilson, Francis X.' 'Weymouth-Wilson, Alexander C.' 'Fleet, George W. J.' 'Thompson, Amber L.' _publ_section_title ; 1-Deoxy-1-fluoro-L-galactitol ; _journal_coeditor_code LH5036 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1330 _journal_volume 66 _journal_year 2010 _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 10-03-18 _audit_creation_method CRYSTALS _cell_angle_alpha 90 _cell_angle_beta 103.233(3) _cell_angle_gamma 90 _cell_length_a 4.7968(3) _cell_length_b 8.5957(5) _cell_length_c 9.8194(7) _[local]_cod_data_source_file lh5036Isup2.hkl _[local]_cod_data_source_block I 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 0 405.40 435.59 13.70 o 3 0 0 0.70 0.20 1.51 o 4 0 0 0.20 0.40 0.98 o 5 0 0 32.10 32.66 2.30 o 6 0 0 5.00 2.73 2.30 o 2 1 0 217.85 224.91 4.93 o 3 1 0 83.15 86.06 2.45 o 4 1 0 0.05 0.30 0.68 o 5 1 0 14.35 14.58 1.46 o 6 1 0 2.95 4.04 4.60 o 1 2 0 1565.95 1644.69 29.41 o 2 2 0 157.70 159.37 3.59 o 3 2 0 331.40 328.89 8.66 o 4 2 0 3.70 3.47 0.78 o 5 2 0 14.30 12.06 2.06 o 1 3 0 397.55 395.54 8.20 o 2 3 0 410.25 401.14 7.43 o 3 3 0 86.25 84.88 2.62 o 4 3 0 17.20 18.90 1.30 o 5 3 0 13.80 12.18 1.70 o 0 4 0 876.45 969.56 28.35 o 1 4 0 17.40 16.81 0.81 o 2 4 0 584.30 555.75 12.76 o 3 4 0 4.20 4.59 0.53 o 4 4 0 7.05 6.74 1.49 o 5 4 0 5.40 5.96 1.60 o 1 5 0 346.25 307.41 7.33 o 2 5 0 84.35 70.36 2.12 o 3 5 0 24.80 26.87 1.10 o 4 5 0 14.30 14.37 1.57 o 5 5 0 0.00 1.26 0.01 o 0 6 0 23.50 22.02 1.60 o 1 6 0 74.30 70.69 2.23 o 2 6 0 3.65 3.78 0.57 o 3 6 0 87.75 83.10 3.58 o 4 6 0 16.70 15.97 2.22 o 5 6 0 2.60 0.80 5.80 o 1 7 0 78.90 73.54 2.80 o 2 7 0 8.20 7.28 0.78 o 3 7 0 31.30 36.89 1.56 o 4 7 0 23.20 23.51 2.62 o 0 8 0 87.70 77.44 7.10 o 1 8 0 83.00 87.13 3.60 o 2 8 0 35.80 35.23 2.60 o 3 8 0 4.50 4.82 1.24 o 4 8 0 39.50 36.02 4.90 o 1 9 0 4.20 4.75 1.00 o 2 9 0 2.50 0.94 2.30 o 3 9 0 8.10 13.65 2.70 o 0 10 0 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1 440.35 399.62 8.99 o -1 3 1 955.15 950.14 26.50 o 0 3 1 13.35 14.54 0.51 o 1 3 1 80.25 72.22 1.95 o 2 3 1 17.05 16.97 0.64 o 3 3 1 117.60 118.15 3.40 o 4 3 1 2.80 4.00 0.76 o 5 3 1 9.75 6.50 1.63 o -5 4 1 86.60 82.35 4.30 o -4 4 1 41.55 42.32 2.25 o -3 4 1 20.45 19.84 1.00 o -2 4 1 74.40 67.14 1.85 o -1 4 1 261.00 246.09 6.22 o 0 4 1 43.55 45.06 1.21 o 1 4 1 56.00 50.40 1.48 o 2 4 1 109.75 109.91 2.58 o 3 4 1 77.40 75.23 2.20 o 4 4 1 99.85 95.89 3.13 o 5 4 1 15.45 16.39 2.19 o -5 5 1 9.60 12.18 2.20 o -4 5 1 1.45 2.26 1.40 o -3 5 1 33.60 33.98 1.47 o -2 5 1 95.55 85.68 2.47 o -1 5 1 344.50 327.59 8.88 o 0 5 1 226.65 223.00 5.64 o 1 5 1 197.30 178.59 4.38 o 2 5 1 145.15 139.78 3.50 o 3 5 1 197.35 187.72 4.84 o 4 5 1 9.40 10.80 1.45 o 5 5 1 3.10 6.06 2.40 o -5 6 1 7.00 8.02 2.30 o -4 6 1 19.10 23.15 1.99 o -3 6 1 70.20 71.18 2.41 o -2 6 1 42.60 40.17 1.67 o -1 6 1 9.35 8.91 0.65 o 0 6 1 186.80 176.27 5.61 o 1 6 1 105.10 94.48 2.73 o 2 6 1 24.90 25.90 1.21 o 3 6 1 87.25 87.55 3.12 o 4 6 1 13.95 17.93 1.46 o -4 7 1 2.80 2.12 1.55 o -3 7 1 3.10 4.21 0.75 o -2 7 1 11.20 10.81 0.97 o -1 7 1 23.90 27.48 1.10 o 0 7 1 132.00 128.48 4.20 o 1 7 1 289.00 275.35 10.41 o 2 7 1 2.20 4.15 0.82 o 3 7 1 16.20 17.58 1.46 o 4 7 1 15.90 15.86 2.10 o -4 8 1 2.30 1.85 1.86 o -3 8 1 39.35 41.00 3.08 o -2 8 1 -0.60 0.35 1.29 o -1 8 1 32.70 35.63 1.90 o 0 8 1 87.10 84.10 3.20 o 1 8 1 63.35 63.36 3.06 o 2 8 1 59.45 58.42 3.11 o 3 8 1 14.45 13.35 2.29 o 4 8 1 2.90 0.76 3.20 o -3 9 1 11.70 12.27 2.60 o -2 9 1 -1.20 0.90 1.60 o -1 9 1 79.60 77.42 4.20 o 0 9 1 5.70 7.31 1.20 o 1 9 1 17.80 20.47 1.60 o 2 9 1 48.10 44.34 3.35 o 3 9 1 10.50 16.18 4.00 o -2 10 1 14.00 10.18 3.80 o -1 10 1 8.40 10.41 2.20 o 0 10 1 10.50 13.87 1.90 o 1 10 1 5.70 6.63 1.60 o 2 10 1 138.10 127.15 9.10 o -1 11 1 1.60 5.91 2.60 o 0 11 1 2.60 3.20 3.90 o -6 0 2 9.70 4.37 3.80 o -5 0 2 85.20 85.73 4.50 o -4 0 2 15.60 12.08 1.50 o -3 0 2 10.60 11.60 1.70 o -2 0 2 163.80 170.10 7.70 o 1 0 2 1580.40 1679.73 56.50 o 2 0 2 0.20 2.05 0.63 o 3 0 2 9.60 9.04 1.30 o 4 0 2 150.50 143.27 6.50 o 5 0 2 -0.50 1.46 1.56 o -6 1 2 2.75 0.66 2.13 o -5 1 2 142.20 134.22 6.77 o -4 1 2 0.55 0.46 1.42 o -3 1 2 4.90 3.57 1.12 o -2 1 2 507.60 505.21 17.72 o -1 1 2 629.90 681.15 20.45 o 1 1 2 454.00 479.82 12.38 o 2 1 2 1.90 1.67 0.45 o 3 1 2 4.65 5.58 0.65 o 4 1 2 234.80 219.66 6.07 o 5 1 2 0.70 2.40 1.67 o -6 2 2 9.90 6.47 3.60 o -5 2 2 57.20 50.77 3.08 o -4 2 2 18.55 17.51 1.88 o -3 2 2 3.80 4.05 0.92 o -2 2 2 1013.15 1028.75 20.69 o -1 2 2 84.60 82.52 2.88 o 0 2 2 2011.85 2204.16 54.14 o 1 2 2 9.25 8.92 0.51 o 2 2 2 27.90 28.64 1.13 o 3 2 2 134.10 125.89 3.40 o 4 2 2 81.80 83.12 2.84 o 5 2 2 3.75 2.04 1.67 o -5 3 2 45.30 49.26 3.30 o -4 3 2 103.95 104.52 5.46 o -3 3 2 39.15 43.47 1.89 o -2 3 2 385.95 364.12 9.55 o -1 3 2 259.20 280.15 6.99 o 0 3 2 189.25 180.44 7.05 o 1 3 2 348.60 352.36 9.18 o 2 3 2 164.70 163.17 3.65 o 3 3 2 99.10 94.98 2.69 o 4 3 2 37.90 38.06 1.82 o 5 3 2 4.60 2.56 1.81 o -5 4 2 7.50 8.90 2.40 o -4 4 2 93.30 91.09 4.67 o -3 4 2 49.85 57.67 1.56 o -2 4 2 238.75 217.83 6.69 o -1 4 2 271.65 265.79 7.47 o 0 4 2 12.00 12.52 0.68 o 1 4 2 470.85 468.22 10.33 o 2 4 2 551.15 513.55 13.49 o 3 4 2 377.05 340.47 9.27 o 4 4 2 2.50 2.85 0.87 o 5 4 2 4.90 5.46 1.52 o -5 5 2 21.40 21.62 2.40 o -4 5 2 36.00 38.40 2.71 o -3 5 2 118.45 117.97 3.96 o -2 5 2 259.45 234.44 6.52 o -1 5 2 269.35 258.47 7.35 o 0 5 2 16.30 14.12 0.69 o 1 5 2 122.00 125.58 2.81 o 2 5 2 174.45 172.27 4.67 o 3 5 2 75.55 72.20 2.51 o 4 5 2 10.15 10.00 1.06 o 5 5 2 4.40 7.60 3.74 o -5 6 2 10.80 11.99 2.00 o -4 6 2 8.15 10.41 1.75 o -3 6 2 10.30 11.57 0.99 o -2 6 2 72.50 69.23 2.83 o -1 6 2 14.10 15.40 1.38 o 0 6 2 268.35 266.47 9.34 o 1 6 2 14.75 15.69 0.78 o 2 6 2 254.90 237.65 6.97 o 3 6 2 21.20 22.61 1.50 o 4 6 2 17.80 19.76 2.80 o -4 7 2 1.30 3.23 1.34 o -3 7 2 4.15 2.65 0.90 o -2 7 2 10.50 10.28 0.81 o -1 7 2 124.35 119.50 3.28 o 0 7 2 267.35 254.21 8.63 o 1 7 2 212.50 199.14 7.40 o 2 7 2 14.40 14.79 1.13 o 3 7 2 3.75 3.77 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0 1 3 43.75 45.87 1.66 o 1 1 3 872.70 889.22 25.07 o 2 1 3 462.75 421.93 14.43 o 3 1 3 302.30 292.84 7.18 o 4 1 3 12.55 12.37 1.14 o 5 1 3 6.75 8.12 1.66 o -6 2 3 62.20 64.29 6.20 o -5 2 3 36.35 35.26 2.89 o -4 2 3 1.00 0.18 1.37 o -3 2 3 52.35 51.95 2.57 o -2 2 3 71.60 70.59 2.43 o -1 2 3 219.50 232.73 6.33 o 0 2 3 69.80 80.16 2.32 o 1 2 3 497.45 490.98 11.63 o 2 2 3 82.75 82.96 2.82 o 3 2 3 302.35 277.51 8.17 o 4 2 3 1.40 0.92 0.49 o 5 2 3 5.35 3.40 2.17 o -5 3 3 77.60 71.52 4.30 o -4 3 3 37.30 39.82 2.58 o -3 3 3 10.65 11.34 1.00 o -2 3 3 4.60 4.73 0.64 o -1 3 3 100.10 107.30 3.68 o 0 3 3 146.50 150.91 5.01 o 1 3 3 199.95 186.06 4.90 o 2 3 3 17.50 18.44 1.06 o 3 3 3 464.15 419.93 11.70 o 4 3 3 97.20 91.81 4.35 o 5 3 3 4.05 0.23 2.75 o -5 4 3 1.20 1.21 1.90 o -4 4 3 190.05 180.93 7.92 o -3 4 3 66.15 69.05 2.05 o -2 4 3 -0.75 1.07 0.57 o -1 4 3 19.00 19.45 1.41 o 0 4 3 168.50 172.20 6.30 o 1 4 3 67.00 66.55 1.83 o 2 4 3 21.25 23.31 1.03 o 3 4 3 76.25 74.00 2.91 o 4 4 3 13.35 12.60 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2.54 o -1 9 3 25.60 26.89 2.20 o 0 9 3 47.00 49.88 2.29 o 1 9 3 15.40 14.96 1.61 o 2 9 3 1.35 1.37 1.42 o -2 10 3 4.00 5.15 4.20 o -1 10 3 17.90 20.82 3.00 o 0 10 3 15.70 15.62 2.20 o 1 10 3 2.90 4.18 1.50 o -6 0 4 8.30 8.23 3.40 o -5 0 4 5.10 4.99 2.20 o -4 0 4 -0.50 0.43 1.84 o -3 0 4 66.30 67.86 3.00 o -2 0 4 6.10 8.33 1.50 o -1 0 4 363.40 390.89 21.10 o 0 0 4 10.70 12.02 0.80 o 1 0 4 10.90 10.35 0.70 o 2 0 4 0.60 0.67 0.62 o 3 0 4 2.80 1.85 0.60 o 4 0 4 68.40 64.58 3.40 o 5 0 4 4.70 2.79 4.30 o -6 1 4 25.90 29.51 3.06 o -5 1 4 10.10 7.86 1.48 o -4 1 4 45.50 43.00 2.45 o -3 1 4 75.95 72.57 3.20 o -2 1 4 312.20 308.25 15.90 o -1 1 4 3314.00 3406.18 95.36 o 0 1 4 262.95 281.66 8.76 o 1 1 4 676.50 661.18 17.30 o 2 1 4 381.05 371.15 11.08 o 3 1 4 9.80 10.04 1.19 o 4 1 4 25.85 29.59 1.90 o 5 1 4 4.35 1.68 2.62 o -6 2 4 -0.30 1.62 2.48 o -5 2 4 3.30 3.58 1.70 o -4 2 4 88.10 90.18 4.02 o -3 2 4 117.15 115.40 3.91 o -2 2 4 133.15 128.91 5.12 o -1 2 4 194.05 200.62 6.22 o 0 2 4 24.10 23.21 1.07 o 1 2 4 193.95 214.26 4.32 o 2 2 4 66.50 62.62 2.34 o 3 2 4 0.95 1.53 0.83 o 4 2 4 19.70 19.42 2.19 o 5 2 4 5.65 4.73 2.84 o -5 3 4 4.10 1.55 1.70 o -4 3 4 46.45 44.14 2.87 o -3 3 4 208.45 210.45 7.27 o -2 3 4 247.55 254.16 6.75 o -1 3 4 155.95 164.59 5.58 o 0 3 4 47.55 54.49 1.70 o 1 3 4 138.80 134.91 2.80 o 2 3 4 600.30 545.22 16.05 o 3 3 4 6.65 7.13 0.85 o 4 3 4 22.10 21.57 1.81 o 5 3 4 3.10 1.32 2.19 o -5 4 4 3.10 2.48 2.10 o -4 4 4 6.10 6.96 1.37 o -3 4 4 166.65 168.51 5.30 o -2 4 4 225.35 208.76 6.37 o -1 4 4 51.45 53.85 2.03 o 0 4 4 0.80 1.87 0.40 o 1 4 4 1.45 3.10 0.51 o 2 4 4 34.65 34.83 1.45 o 3 4 4 7.35 8.37 1.23 o 4 4 4 21.95 20.88 2.09 o -5 5 4 7.60 10.36 2.40 o -4 5 4 11.90 14.79 1.90 o -3 5 4 96.50 98.38 3.43 o -2 5 4 67.55 67.89 2.45 o -1 5 4 298.45 287.98 10.79 o 0 5 4 252.00 241.31 9.91 o 1 5 4 41.65 41.73 1.42 o 2 5 4 4.10 5.68 0.63 o 3 5 4 5.10 9.59 1.15 o 4 5 4 5.60 10.32 2.08 o -5 6 4 26.20 30.62 3.20 o -4 6 4 30.00 30.45 2.05 o -3 6 4 29.75 30.83 1.56 o -2 6 4 208.30 194.03 6.40 o -1 6 4 2.55 1.56 0.95 o 0 6 4 56.60 58.61 1.91 o 1 6 4 54.70 55.45 2.21 o 2 6 4 187.15 171.68 6.46 o 3 6 4 5.20 5.68 1.28 o 4 6 4 10.75 13.96 2.94 o -4 7 4 29.15 28.25 2.56 o -3 7 4 4.50 5.14 1.12 o -2 7 4 7.80 8.24 0.96 o -1 7 4 39.35 38.11 2.45 o 0 7 4 11.40 11.10 0.85 o 1 7 4 121.05 115.70 4.63 o 2 7 4 9.35 9.32 1.14 o 3 7 4 7.15 7.19 1.86 o -4 8 4 18.70 24.50 3.08 o -3 8 4 5.90 8.04 1.61 o -2 8 4 20.10 23.25 1.31 o -1 8 4 4.60 5.21 0.65 o 0 8 4 6.70 8.20 0.90 o 1 8 4 3.45 3.53 0.89 o 2 8 4 48.45 48.35 2.86 o 3 8 4 52.50 54.37 7.50 o -3 9 4 6.70 10.09 4.20 o -2 9 4 77.50 78.30 5.83 o -1 9 4 26.55 29.46 1.82 o 0 9 4 130.35 120.45 7.24 o 1 9 4 27.70 32.32 2.64 o 2 9 4 2.65 5.67 2.30 o -2 10 4 5.20 7.65 2.20 o -1 10 4 0.60 2.79 2.79 o 0 10 4 11.10 13.74 2.40 o 1 10 4 0.60 0.19 2.63 o -6 0 5 4.90 2.45 3.30 o -5 0 5 2.50 1.24 1.90 o -4 0 5 0.20 0.15 0.98 o -3 0 5 2.80 5.69 2.00 o -2 0 5 161.40 176.98 9.70 o -1 0 5 218.80 214.90 10.90 o 0 0 5 11.40 12.12 1.40 o 1 0 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