#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2206842.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_2206842_Fobs loop_ _publ_author_name 'Watkin, David J.' 'Parry, Loren L.' 'Hotchkiss, David J.' 'Eastwick-Field, Vanessa' 'Fleet, George W. J.' _publ_section_title ; 3,5-O-Isopropylidene-2-C-methyl-D-xylonolactone ; _journal_coeditor_code AT6030 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3302 _journal_page_last o3303 _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 05-09-05 _audit_creation_method CRYSTALS _cell_angle_alpha 90 _cell_angle_beta 110.0336(12) _cell_angle_gamma 90 _cell_length_a 8.3764(3) _cell_length_b 5.9861(2) _cell_length_c 10.4690(4) _[local]_cod_data_source_file at60302sup2.hkl _[local]_cod_data_source_block 2 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 0 797.70 860.98 20.40 o 3 0 0 715.60 720.24 18.50 o 4 0 0 857.50 843.48 18.50 o 5 0 0 5.50 2.42 1.30 o 6 0 0 24.50 22.30 2.20 o 7 0 0 4.70 4.76 1.80 o 8 0 0 4.90 2.34 2.70 o 9 0 0 199.20 190.78 8.30 o 10 0 0 6.20 0.29 4.50 o 11 0 0 13.40 12.31 5.40 o 2 1 0 86.60 88.76 2.28 o 3 1 0 871.70 852.71 20.36 o 4 1 0 2325.55 2287.26 53.47 o 5 1 0 256.45 260.73 7.38 o 6 1 0 1.15 0.27 1.57 o 7 1 0 38.85 50.60 3.03 o 8 1 0 192.80 184.35 7.95 o 9 1 0 47.15 48.63 5.05 o 10 1 0 2.35 1.93 3.85 o 0 2 0 4295.40 4649.10 151.06 o 1 2 0 3770.30 3997.69 65.62 o 2 2 0 1138.85 1157.66 18.61 o 3 2 0 1210.25 1220.63 33.93 o 4 2 0 134.50 123.06 4.24 o 5 2 0 115.35 115.12 4.10 o 6 2 0 103.50 105.02 4.98 o 7 2 0 1.35 1.94 1.85 o 8 2 0 118.10 113.17 6.00 o 9 2 0 64.90 60.29 5.18 o 10 2 0 49.85 48.74 6.42 o 1 3 0 1641.45 1652.82 27.71 o 2 3 0 457.10 460.26 8.77 o 3 3 0 1799.80 1725.95 36.30 o 4 3 0 216.20 218.33 5.05 o 5 3 0 376.95 379.72 11.05 o 6 3 0 66.10 78.39 3.13 o 7 3 0 220.05 213.42 7.75 o 8 3 0 5.10 6.14 2.56 o 9 3 0 21.00 16.76 4.56 o 10 3 0 9.50 8.77 5.01 o 0 4 0 393.50 386.86 12.76 o 1 4 0 879.25 879.51 16.30 o 2 4 0 229.60 222.28 5.41 o 3 4 0 162.10 166.74 4.00 o 4 4 0 64.80 65.71 2.60 o 5 4 0 5.95 1.94 1.94 o 6 4 0 116.40 111.93 6.74 o 7 4 0 16.45 19.45 2.82 o 8 4 0 47.80 46.45 5.30 o 9 4 0 7.30 8.84 4.51 o 1 5 0 277.90 280.12 7.05 o 2 5 0 373.55 377.09 8.61 o 3 5 0 259.65 256.66 8.31 o 4 5 0 84.45 84.89 3.21 o 5 5 0 2.10 1.93 1.70 o 6 5 0 21.00 19.69 3.01 o 7 5 0 3.40 5.07 2.70 o 8 5 0 17.30 18.45 3.50 o 0 6 0 583.75 570.65 27.46 o 1 6 0 39.70 38.34 3.57 o 2 6 0 31.80 28.23 3.78 o 3 6 0 26.65 23.00 3.26 o 4 6 0 8.00 5.82 2.10 o 5 6 0 10.40 9.31 2.50 o 6 6 0 46.40 43.08 3.80 o 7 6 0 2.40 1.87 2.80 o 1 7 0 17.10 16.19 5.13 o 2 7 0 8.80 15.22 5.30 o 3 7 0 21.30 27.51 3.40 o 4 7 0 101.30 98.07 5.40 o 5 7 0 63.30 53.16 4.30 o 6 7 0 15.40 18.41 3.20 o 0 8 0 91.70 90.95 8.80 o 1 8 0 11.15 11.42 7.05 o 2 8 0 35.35 38.75 5.45 o 3 8 0 13.90 7.68 8.80 o -11 0 1 9.60 1.57 5.30 o -10 0 1 18.70 20.84 5.20 o -9 0 1 10.20 11.08 3.10 o -8 0 1 188.50 186.55 8.00 o -7 0 1 8.20 6.67 1.90 o -6 0 1 9.20 9.12 1.80 o -5 0 1 66.30 71.96 2.90 o -4 0 1 52.90 60.15 2.30 o -3 0 1 257.60 259.64 7.30 o 2 0 1 217.50 215.04 4.20 o 3 0 1 51.10 54.59 1.80 o 4 0 1 22.10 20.83 1.50 o 5 0 1 379.70 381.88 8.90 o 6 0 1 13.20 17.98 1.90 o 7 0 1 133.10 148.58 5.60 o 8 0 1 -0.70 0.04 5.02 o 9 0 1 25.90 21.61 4.40 o 10 0 1 8.30 6.64 4.20 o -11 1 1 32.55 36.97 6.00 o -10 1 1 39.60 36.53 5.21 o -9 1 1 86.55 87.41 5.81 o -8 1 1 10.50 9.55 3.00 o -7 1 1 41.15 36.36 3.83 o -6 1 1 5.85 4.94 1.82 o -5 1 1 133.80 130.57 4.38 o -4 1 1 239.90 230.27 7.10 o -3 1 1 922.80 897.90 20.75 o -2 1 1 96.45 99.73 2.25 o 1 1 1 1669.20 1840.05 25.41 o 2 1 1 268.20 279.70 5.35 o 3 1 1 35.40 34.86 1.46 o 4 1 1 479.20 469.24 10.41 o 5 1 1 65.60 63.49 2.65 o 6 1 1 97.50 99.43 4.26 o 7 1 1 52.65 60.14 3.45 o 8 1 1 129.00 140.97 6.70 o 9 1 1 100.05 90.21 6.55 o 10 1 1 67.65 60.22 6.61 o -10 2 1 4.30 10.15 3.75 o -9 2 1 5.45 4.82 3.30 o -8 2 1 7.20 3.98 3.92 o -7 2 1 179.85 181.81 8.29 o -6 2 1 59.70 66.43 3.79 o -5 2 1 2.05 1.92 1.22 o -4 2 1 287.45 287.44 7.16 o -3 2 1 985.20 946.82 20.85 o -2 2 1 574.35 585.53 11.95 o -1 2 1 193.00 197.39 3.81 o 0 2 1 617.10 632.19 10.05 o 1 2 1 197.15 204.67 3.16 o 2 2 1 890.80 872.01 17.79 o 3 2 1 104.60 96.63 2.40 o 4 2 1 114.80 100.23 2.92 o 5 2 1 20.05 20.00 1.60 o 6 2 1 219.50 230.67 6.93 o 7 2 1 348.45 364.79 12.10 o 8 2 1 64.35 56.64 4.43 o 9 2 1 43.60 44.91 4.01 o 10 2 1 4.30 6.76 6.77 o -10 3 1 56.50 50.61 6.51 o -9 3 1 1.70 4.98 5.67 o -8 3 1 95.60 95.79 5.77 o -7 3 1 102.60 112.85 5.32 o -6 3 1 164.85 173.21 6.50 o -5 3 1 87.30 86.39 3.31 o -4 3 1 72.25 85.12 2.28 o -3 3 1 63.55 68.76 1.90 o -2 3 1 1563.35 1537.41 29.37 o -1 3 1 454.05 458.86 8.89 o 0 3 1 511.70 498.84 7.90 o 1 3 1 146.75 130.32 2.69 o 2 3 1 202.85 193.10 3.95 o 3 3 1 64.25 63.74 1.96 o 4 3 1 252.00 241.64 6.82 o 5 3 1 51.30 48.46 2.45 o 6 3 1 25.30 22.99 1.86 o 7 3 1 0.95 3.00 3.23 o 8 3 1 10.60 5.36 2.83 o 9 3 1 1.95 2.88 3.48 o 10 3 1 128.00 130.67 13.10 o -9 4 1 9.55 8.34 3.86 o -8 4 1 4.50 0.15 2.30 o -7 4 1 41.80 39.23 3.20 o -6 4 1 104.60 104.26 5.17 o -5 4 1 108.30 103.10 4.88 o -4 4 1 35.20 34.19 2.05 o -3 4 1 27.75 23.71 1.24 o -2 4 1 111.95 101.87 3.21 o -1 4 1 46.80 46.87 1.50 o 0 4 1 242.25 231.74 5.26 o 1 4 1 145.45 141.75 3.41 o 2 4 1 352.85 345.89 7.61 o 3 4 1 133.95 143.82 3.49 o 4 4 1 28.90 34.35 1.75 o 5 4 1 85.95 86.04 3.70 o 6 4 1 113.70 122.64 5.16 o 7 4 1 104.80 89.03 6.57 o 8 4 1 18.35 19.19 3.81 o 9 4 1 28.50 26.40 4.20 o -9 5 1 23.30 29.95 4.70 o -8 5 1 41.70 45.10 3.80 o -7 5 1 25.30 22.73 2.70 o -6 5 1 19.50 20.00 2.60 o -5 5 1 15.25 17.03 2.08 o -4 5 1 11.75 14.11 2.12 o -3 5 1 40.05 36.59 2.15 o -2 5 1 174.35 173.97 5.25 o -1 5 1 320.30 322.12 9.26 o 0 5 1 260.90 270.10 8.25 o 1 5 1 229.60 218.72 6.59 o 2 5 1 38.70 40.68 1.71 o 3 5 1 97.15 110.98 3.18 o 4 5 1 58.25 62.07 2.84 o 5 5 1 21.20 20.26 2.76 o 6 5 1 28.80 34.99 3.20 o 7 5 1 16.80 15.33 3.00 o 8 5 1 9.20 9.67 3.10 o -7 6 1 54.70 49.06 4.90 o -6 6 1 26.60 28.40 3.20 o -5 6 1 24.50 17.12 2.50 o -4 6 1 12.40 12.00 1.80 o -3 6 1 41.35 45.75 4.24 o -2 6 1 0.75 0.65 1.17 o -1 6 1 89.20 83.55 6.28 o 0 6 1 26.95 26.57 2.43 o 1 6 1 138.80 147.24 5.46 o 2 6 1 26.55 27.87 2.57 o 3 6 1 0.40 0.54 1.77 o 4 6 1 21.40 15.90 2.30 o 5 6 1 39.40 33.64 3.40 o 6 6 1 16.20 9.94 3.20 o 7 6 1 53.70 38.72 4.60 o -6 7 1 6.00 6.29 3.90 o -5 7 1 47.70 43.84 4.70 o -4 7 1 20.90 21.65 3.10 o -3 7 1 34.70 30.60 5.23 o -2 7 1 83.00 70.69 7.31 o -1 7 1 99.95 86.21 7.59 o 0 7 1 23.45 25.92 4.51 o 1 7 1 2.70 1.86 4.62 o 2 7 1 11.90 11.48 3.28 o 3 7 1 12.20 13.03 1.80 o 4 7 1 50.90 50.93 3.70 o 5 7 1 8.00 5.77 3.40 o -3 8 1 2.85 4.48 6.85 o -2 8 1 29.30 36.33 6.36 o -1 8 1 50.30 42.75 6.75 o 0 8 1 10.90 13.55 3.70 o 1 8 1 54.40 53.02 5.30 o 2 8 1 21.60 20.46 6.69 o 3 8 1 4.20 4.65 5.80 o -11 0 2 36.70 37.23 6.50 o -10 0 2 17.70 17.06 4.70 o -9 0 2 40.00 46.33 3.80 o -8 0 2 -0.20 0.32 2.68 o -7 0 2 8.50 7.94 2.80 o -6 0 2 228.10 234.02 7.40 o -5 0 2 216.50 197.72 6.50 o -4 0 2 499.10 484.25 12.60 o -3 0 2 53.60 54.50 1.90 o -2 0 2 3320.00 3584.75 84.10 o 1 0 2 756.40 824.91 13.70 o 2 0 2 -0.40 0.18 0.76 o 3 0 2 2.10 2.17 0.80 o 4 0 2 15.70 17.61 1.50 o 5 0 2 20.60 19.91 1.80 o 6 0 2 38.70 47.22 2.80 o 7 0 2 -1.20 0.09 2.90 o 8 0 2 50.90 50.37 4.90 o 9 0 2 12.90 9.47 4.00 o 10 0 2 55.00 49.61 7.40 o -11 1 2 25.95 16.59 5.40 o -10 1 2 25.00 24.49 4.30 o -9 1 2 2.50 1.51 2.70 o -8 1 2 73.55 75.76 5.08 o -7 1 2 46.25 47.37 3.55 o -6 1 2 171.05 167.14 5.81 o -5 1 2 57.20 54.12 2.61 o -4 1 2 281.90 272.62 6.77 o -3 1 2 2.60 2.93 0.76 o -2 1 2 877.25 992.32 19.44 o -1 1 2 301.05 323.39 7.64 o 0 1 2 2429.65 2668.68 41.40 o 1 1 2 304.40 312.34 5.17 o 2 1 2 303.80 314.21 6.02 o 3 1 2 41.60 41.00 1.40 o 4 1 2 92.80 92.55 3.20 o 5 1 2 58.30 55.81 2.60 o 6 1 2 207.55 197.39 6.59 o 7 1 2 27.95 33.93 3.65 o 8 1 2 70.80 74.01 5.10 o 9 1 2 33.70 32.75 5.30 o 10 1 2 -0.70 1.17 5.06 o -11 2 2 0.85 1.47 6.03 o -10 2 2 16.30 17.84 3.95 o -9 2 2 -0.25 4.18 3.71 o -8 2 2 73.30 76.54 5.69 o -7 2 2 268.65 276.82 10.13 o -6 2 2 20.60 19.71 2.32 o -5 2 2 4.60 5.07 1.46 o -4 2 2 71.30 68.26 2.51 o -3 2 2 997.35 962.10 24.17 o -2 2 2 824.10 848.79 18.89 o -1 2 2 782.05 814.86 16.87 o 0 2 2 41.85 44.38 0.96 o 1 2 2 91.30 97.19 1.70 o 2 2 2 149.70 148.99 2.85 o 3 2 2 26.15 26.00 1.15 o 4 2 2 159.55 158.08 3.66 o 5 2 2 61.50 58.46 2.50 o 6 2 2 36.35 33.96 2.25 o 7 2 2 114.00 124.97 4.92 o 8 2 2 63.45 66.93 4.30 o 9 2 2 44.15 40.09 5.30 o 10 2 2 64.65 65.57 9.30 o -10 3 2 21.00 25.36 5.81 o -9 3 2 -0.60 2.43 3.67 o -8 3 2 5.30 1.30 3.43 o -7 3 2 43.40 50.11 3.98 o -6 3 2 113.85 108.90 5.59 o -5 3 2 127.95 123.88 4.61 o -4 3 2 73.40 72.05 2.30 o -3 3 2 170.55 176.71 3.80 o -2 3 2 55.30 55.35 1.50 o -1 3 2 339.20 342.54 6.61 o 0 3 2 172.10 160.64 3.25 o 1 3 2 336.20 346.79 6.17 o 2 3 2 93.45 88.13 2.18 o 3 3 2 84.25 79.90 2.40 o 4 3 2 2.20 2.66 0.96 o 5 3 2 38.60 40.52 2.00 o 6 3 2 7.90 7.64 1.75 o 7 3 2 16.75 15.13 2.63 o 8 3 2 4.00 3.47 2.75 o 9 3 2 26.55 29.45 6.41 o -10 4 2 20.95 28.35 5.80 o -9 4 2 1.50 5.10 3.30 o -8 4 2 36.50 30.57 3.30 o -7 4 2 42.20 47.41 3.20 o -6 4 2 95.85 92.64 5.25 o -5 4 2 328.15 340.48 11.11 o -4 4 2 49.15 53.47 2.10 o -3 4 2 136.25 136.23 3.45 o -2 4 2 66.90 67.12 2.15 o -1 4 2 339.55 345.24 8.16 o 0 4 2 92.15 88.23 2.30 o 1 4 2 471.30 468.40 8.75 o 2 4 2 41.15 37.92 1.63 o 3 4 2 45.40 41.77 1.90 o 4 4 2 5.30 5.28 1.26 o 5 4 2 145.35 148.92 5.10 o 6 4 2 26.55 29.92 2.60 o 7 4 2 84.70 85.03 5.66 o 8 4 2 46.20 41.18 4.50 o 9 4 2 1.30 1.52 6.50 o -9 5 2 4.30 7.53 3.70 o -8 5 2 10.40 10.79 3.50 o -7 5 2 3.60 1.41 2.20 o -6 5 2 11.30 9.66 2.10 o -5 5 2 0.60 1.15 2.18 o -4 5 2 142.15 142.36 5.39 o -3 5 2 69.75 76.08 3.00 o -2 5 2 131.60 122.12 4.04 o -1 5 2 127.65 131.81 3.75 o 0 5 2 253.55 255.59 6.86 o 1 5 2 59.85 58.26 2.84 o 2 5 2 2.10 1.38 0.81 o 3 5 2 49.40 49.22 2.60 o 4 5 2 69.05 76.38 3.90 o 5 5 2 5.50 6.22 2.60 o 6 5 2 59.20 62.07 4.20 o 7 5 2 26.30 20.29 3.70 o 8 5 2 3.00 3.24 3.50 o -8 6 2 11.00 11.57 3.80 o -7 6 2 6.40 9.15 2.70 o -6 6 2 62.10 57.53 4.20 o -5 6 2 56.60 54.76 3.40 o -4 6 2 29.55 32.61 4.19 o -3 6 2 5.55 3.81 2.59 o -2 6 2 0.25 1.08 1.43 o -1 6 2 7.55 7.08 2.63 o 0 6 2 23.30 28.63 2.81 o 1 6 2 11.60 11.59 2.16 o 2 6 2 67.90 69.53 3.40 o 3 6 2 81.60 75.80 3.90 o 4 6 2 12.90 15.27 2.40 o 5 6 2 6.00 6.51 2.30 o 6 6 2 7.20 9.35 2.80 o 7 6 2 11.00 9.23 3.90 o -6 7 2 20.90 21.12 4.10 o -5 7 2 25.90 28.15 3.50 o -4 7 2 41.35 41.10 5.48 o -3 7 2 9.70 9.88 2.35 o -2 7 2 19.85 27.98 5.22 o -1 7 2 141.25 128.90 8.65 o 0 7 2 119.85 102.37 8.21 o 1 7 2 18.85 14.98 4.67 o 2 7 2 11.00 12.95 2.90 o 3 7 2 8.50 8.44 2.20 o 4 7 2 17.10 16.47 2.70 o 5 7 2 13.70 18.10 4.50 o -3 8 2 11.85 5.02 7.33 o -2 8 2 19.10 15.59 6.07 o -1 8 2 44.75 45.85 6.62 o 0 8 2 0.75 1.41 4.46 o 1 8 2 26.20 26.09 5.90 o 2 8 2 58.20 57.86 8.40 o -11 0 3 50.40 42.86 6.20 o -10 0 3 26.90 33.76 3.90 o -9 0 3 -2.80 0.71 3.40 o -8 0 3 14.70 13.41 3.70 o -7 0 3 52.20 48.86 3.40 o -6 0 3 159.90 158.03 5.40 o -5 0 3 899.20 862.28 19.10 o -4 0 3 577.30 573.61 12.20 o -3 0 3 2655.10 2538.66 50.00 o -2 0 3 206.40 219.23 4.30 o -1 0 3 2874.00 3043.54 59.80 o 0 0 3 993.90 1080.74 18.50 o 1 0 3 602.30 610.29 11.00 o 2 0 3 781.60 797.04 12.40 o 3 0 3 48.00 41.17 1.40 o 4 0 3 155.40 157.49 4.40 o 5 0 3 237.50 237.66 6.90 o 6 0 3 33.90 29.96 3.10 o 7 0 3 5.30 6.32 2.70 o 8 0 3 -2.10 0.01 3.10 o 9 0 3 -3.10 1.09 3.60 o 10 0 3 -2.40 2.23 5.00 o -11 1 3 4.05 3.94 5.43 o -10 1 3 30.55 30.43 5.18 o -9 1 3 74.55 77.04 6.68 o -8 1 3 73.65 81.72 5.57 o -7 1 3 814.75 812.82 33.98 o -6 1 3 5.85 6.99 1.85 o -5 1 3 359.90 357.10 8.91 o -4 1 3 409.25 395.12 9.51 o -3 1 3 791.05 821.23 17.55 o -2 1 3 429.20 445.89 10.50 o -1 1 3 128.20 132.13 3.36 o 0 1 3 912.75 960.21 16.60 o 1 1 3 2547.80 2625.72 43.80 o 2 1 3 428.60 436.22 7.23 o 3 1 3 14.60 15.30 0.91 o 4 1 3 41.00 38.80 1.56 o 5 1 3 66.50 65.47 2.65 o 6 1 3 159.00 161.20 5.39 o 7 1 3 95.65 95.27 4.66 o 8 1 3 30.45 27.58 4.36 o 9 1 3 59.95 52.75 6.30 o -11 2 3 5.30 6.73 6.07 o -10 2 3 26.85 32.90 5.27 o -9 2 3 4.55 0.13 3.52 o -8 2 3 92.35 102.32 5.93 o -7 2 3 215.60 222.28 8.53 o -6 2 3 777.30 763.01 24.82 o -5 2 3 19.55 20.12 1.80 o -4 2 3 390.85 363.02 9.80 o -3 2 3 872.45 867.83 20.72 o -2 2 3 978.95 963.40 22.23 o -1 2 3 80.95 78.01 1.95 o 0 2 3 189.00 200.97 4.00 o 1 2 3 240.20 231.96 4.05 o 2 2 3 328.95 329.64 6.26 o 3 2 3 438.65 423.74 8.91 o 4 2 3 134.15 136.45 3.41 o 5 2 3 378.80 372.99 9.50 o 6 2 3 89.45 90.86 3.76 o 7 2 3 81.15 70.40 4.46 o 8 2 3 23.60 33.03 4.52 o 9 2 3 12.85 14.70 4.73 o -10 3 3 39.50 34.34 6.30 o -9 3 3 48.65 46.03 5.07 o -8 3 3 6.30 7.67 2.95 o -7 3 3 55.45 60.33 4.40 o -6 3 3 404.60 397.27 15.31 o -5 3 3 91.95 93.67 3.49 o -4 3 3 256.65 246.09 6.25 o -3 3 3 103.85 99.60 2.45 o -2 3 3 200.80 219.02 4.55 o -1 3 3 66.85 63.31 1.61 o 0 3 3 180.90 187.10 4.45 o 1 3 3 132.60 149.73 2.71 o 2 3 3 610.50 593.75 10.48 o 3 3 3 146.05 134.80 3.66 o 4 3 3 230.55 233.96 6.41 o 5 3 3 148.25 150.52 4.96 o 6 3 3 43.45 49.48 3.15 o 7 3 3 -0.60 1.25 3.49 o 8 3 3 11.00 12.20 4.11 o 9 3 3 25.70 18.94 5.70 o -10 4 3 51.50 47.12 5.30 o -9 4 3 -2.00 1.67 2.90 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