#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2218498.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_2218498_Fobs loop_ _publ_author_name 'Dong, Cheng-Ming' 'Pu, Shou-Cheng' 'Gao, Wen-Yuan' _publ_section_title ; 3,5-Dihydroxy-2-methyl-4H-pyran-4-one ; _journal_coeditor_code PV2074 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1032 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.768 _cell_angle_gamma 90.000 _cell_length_a 6.9400 _cell_length_b 6.0648 _cell_length_c 14.0079 _exptl_crystal_F_000 296.00 _reflns_d_resolution_high 0.7607 _[local]_cod_data_source_file pv2074Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' R80226E in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 57.68 _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+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 0 379.37 375.77 5.29 o 4 0 0 133.89 141.14 4.16 o 6 0 0 1030.20 1038.65 22.56 o 8 0 0 18.10 18.23 2.35 o 1 1 0 681.36 605.37 7.92 o 2 1 0 363.42 399.17 4.02 o 3 1 0 45.19 53.96 1.40 o 4 1 0 59.32 70.12 1.99 o 5 1 0 39.84 35.26 2.51 o 6 1 0 507.57 483.62 8.31 o 7 1 0 107.77 115.77 4.09 o 8 1 0 4.09 3.36 1.26 o 9 1 0 10.92 11.29 1.57 o 0 2 0 167.24 145.67 2.72 o 1 2 0 445.14 402.70 4.85 o 2 2 0 2786.93 2598.77 41.18 o 3 2 0 1.65 1.71 0.34 o 4 2 0 792.01 807.50 43.10 o 5 2 0 160.85 185.24 9.37 o 6 2 0 23.09 21.17 1.46 o 7 2 0 15.97 14.87 1.53 o 8 2 0 5.34 8.09 1.14 o 1 3 0 70.28 59.55 0.99 o 2 3 0 624.07 693.33 6.26 o 3 3 0 112.82 122.84 2.36 o 4 3 0 90.94 91.29 1.45 o 5 3 0 95.86 104.44 2.25 o 6 3 0 7.02 5.71 0.99 o 7 3 0 73.28 65.66 2.83 o 8 3 0 109.25 107.35 4.39 o 0 4 0 86.17 79.17 2.20 o 1 4 0 36.87 36.81 1.16 o 2 4 0 71.34 78.49 1.13 o 3 4 0 402.45 399.57 6.00 o 4 4 0 2.80 2.97 0.61 o 5 4 0 13.54 10.98 1.87 o 6 4 0 42.34 43.49 3.16 o 7 4 0 2.53 2.98 2.39 o 1 5 0 91.26 90.22 1.74 o 2 5 0 129.18 121.44 3.42 o 3 5 0 60.37 58.25 1.79 o 4 5 0 0.46 1.12 0.75 o 5 5 0 21.80 20.59 2.19 o 6 5 0 44.41 41.39 4.32 o 7 5 0 4.23 3.12 1.92 o 0 6 0 98.14 99.48 3.21 o 1 6 0 97.18 90.12 2.39 o 2 6 0 1.34 1.78 0.62 o 3 6 0 5.66 6.36 3.41 o 4 6 0 1.46 0.81 1.38 o 5 6 0 43.17 40.32 2.92 o 6 6 0 0.20 1.92 2.56 o 1 7 0 6.05 6.52 1.08 o 2 7 0 37.93 40.37 2.78 o 3 7 0 11.49 6.88 1.75 o 4 7 0 48.36 49.90 3.07 o -9 0 1 13.29 17.40 2.74 o -7 0 1 341.23 346.15 12.86 o -5 0 1 20.48 17.52 1.83 o 3 0 1 252.13 299.48 5.50 o 5 0 1 101.75 98.60 3.64 o 7 0 1 142.14 154.05 4.19 o 9 0 1 89.63 87.73 5.73 o -9 1 1 39.45 37.55 2.26 o -8 1 1 0.00 0.51 0.76 o -7 1 1 21.71 22.54 1.84 o -6 1 1 13.58 14.52 1.99 o -5 1 1 2.45 2.79 1.67 o -4 1 1 520.25 573.29 9.52 o -2 1 1 88.31 78.10 6.30 o -1 1 1 399.56 389.46 2.78 o 1 1 1 384.92 368.39 3.02 o 2 1 1 461.34 413.70 3.55 o 3 1 1 1.07 2.86 1.28 o 4 1 1 306.19 335.55 8.41 o 5 1 1 303.09 298.86 7.12 o 6 1 1 888.90 854.04 10.11 o 7 1 1 191.81 191.14 3.34 o 8 1 1 118.57 116.39 5.07 o 9 1 1 6.47 7.20 2.40 o -8 2 1 23.75 23.00 1.83 o -7 2 1 102.46 106.26 4.59 o -6 2 1 97.94 105.46 3.35 o -5 2 1 20.24 22.65 1.63 o -4 2 1 150.92 158.22 3.50 o -3 2 1 515.15 526.72 11.71 o -2 2 1 427.49 366.91 6.15 o -1 2 1 732.20 738.97 7.72 o 0 2 1 2.87 2.78 0.24 o 1 2 1 1427.21 1398.03 35.32 o 2 2 1 307.43 318.30 5.23 o 3 2 1 95.71 115.49 1.60 o 4 2 1 209.38 211.19 4.11 o 5 2 1 316.44 278.34 5.40 o 6 2 1 6.14 5.70 0.71 o 7 2 1 0.76 1.01 0.56 o 8 2 1 72.09 76.49 3.33 o -8 3 1 187.72 195.71 6.06 o -7 3 1 4.26 4.79 0.94 o -6 3 1 20.04 14.50 1.07 o -5 3 1 173.40 157.51 2.54 o -4 3 1 146.35 146.63 5.13 o -3 3 1 48.87 58.46 1.14 o -2 3 1 14.51 12.54 1.98 o -1 3 1 20.34 25.44 0.43 o 0 3 1 167.08 144.35 1.53 o 1 3 1 4.64 4.31 0.34 o 2 3 1 944.45 1000.21 8.46 o 3 3 1 1.13 3.15 0.40 o 4 3 1 186.46 180.72 3.37 o 5 3 1 69.83 74.20 1.74 o 6 3 1 13.29 14.90 1.17 o 7 3 1 0.26 -0.10 0.42 o 8 3 1 21.09 28.58 2.46 o -7 4 1 0.30 1.01 1.26 o -6 4 1 5.65 2.99 2.36 o -5 4 1 206.49 166.29 3.59 o -4 4 1 177.35 161.15 2.97 o -3 4 1 9.07 8.46 0.77 o -2 4 1 437.46 455.52 9.72 o -1 4 1 60.62 60.59 1.02 o 0 4 1 50.15 51.37 1.67 o 1 4 1 227.94 239.56 2.44 o 2 4 1 115.98 114.97 1.81 o 3 4 1 197.43 192.52 2.56 o 4 4 1 22.22 26.43 0.82 o 5 4 1 289.88 294.43 5.36 o 6 4 1 1.47 1.55 1.37 o 7 4 1 47.47 60.74 4.18 o -7 5 1 96.73 98.83 4.66 o -6 5 1 442.01 456.39 16.29 o -5 5 1 48.71 55.20 2.29 o -4 5 1 5.43 2.42 1.31 o -3 5 1 47.37 51.36 1.74 o -2 5 1 394.23 387.35 8.93 o -1 5 1 779.98 762.40 8.01 o 0 5 1 40.90 44.29 1.30 o 1 5 1 28.05 28.62 1.00 o 2 5 1 76.30 76.08 2.11 o 3 5 1 218.14 202.53 3.72 o 4 5 1 112.06 92.97 3.54 o 5 5 1 97.47 94.82 4.76 o 6 5 1 36.02 32.51 3.80 o 7 5 1 26.43 28.92 3.16 o -6 6 1 368.14 388.04 13.82 o -5 6 1 12.74 10.61 1.90 o -4 6 1 0.45 0.83 1.12 o -3 6 1 75.74 72.16 2.70 o -2 6 1 2.97 3.03 1.24 o -1 6 1 233.64 234.91 6.96 o 0 6 1 1155.22 1129.80 9.04 o 1 6 1 22.31 21.52 1.26 o 2 6 1 44.36 37.88 2.82 o 3 6 1 19.31 23.48 2.21 o 4 6 1 0.01 0.50 0.73 o 5 6 1 9.42 6.51 5.70 o -4 7 1 34.03 34.11 3.58 o -3 7 1 28.32 31.47 2.61 o -2 7 1 0.00 0.11 0.96 o -1 7 1 63.78 61.68 2.42 o 0 7 1 62.66 60.08 2.92 o 1 7 1 31.47 34.05 2.07 o 2 7 1 49.93 47.78 3.58 o 3 7 1 39.26 34.42 2.32 o 4 7 1 15.36 13.16 1.95 o -8 0 2 240.82 255.45 11.66 o -6 0 2 692.70 722.41 16.17 o -4 0 2 61.00 80.15 2.92 o -2 0 2 46.58 54.47 2.30 o 0 0 2 485.22 440.63 5.23 o 4 0 2 4.16 4.46 1.06 o 6 0 2 0.09 0.64 0.80 o 8 0 2 150.61 153.93 5.97 o -9 1 2 71.59 75.24 3.56 o -8 1 2 37.16 38.57 2.52 o -7 1 2 276.55 296.61 5.76 o -6 1 2 223.77 222.33 10.73 o -5 1 2 108.93 120.33 3.04 o -4 1 2 521.44 533.55 27.04 o -3 1 2 1704.48 1657.93 21.52 o -2 1 2 656.00 640.87 5.80 o 0 1 2 63.01 60.99 0.52 o 1 1 2 473.95 422.80 9.98 o 2 1 2 1591.60 1518.03 48.60 o 3 1 2 53.68 54.60 0.93 o 4 1 2 295.77 293.22 3.52 o 5 1 2 155.92 163.87 3.84 o 6 1 2 383.70 371.19 5.11 o 7 1 2 35.59 32.22 1.95 o 8 1 2 9.47 8.71 1.16 o -8 2 2 24.92 26.58 2.41 o -7 2 2 1.42 1.18 1.28 o -6 2 2 10.46 15.72 1.78 o -5 2 2 20.62 18.77 1.82 o -4 2 2 4.59 2.01 1.09 o -3 2 2 225.54 250.68 10.34 o -2 2 2 204.48 200.55 3.01 o -1 2 2 83.36 92.11 1.64 o 0 2 2 273.26 279.48 4.01 o 1 2 2 904.24 849.60 8.21 o 2 2 2 37.03 32.20 0.80 o 3 2 2 844.77 881.65 7.77 o 4 2 2 70.22 60.69 1.04 o 5 2 2 5.67 6.03 0.89 o 6 2 2 18.97 21.16 1.41 o 7 2 2 68.73 66.38 2.35 o 8 2 2 1.65 1.34 1.00 o -8 3 2 7.43 10.92 1.47 o -7 3 2 92.81 95.11 4.04 o -6 3 2 0.42 0.43 0.48 o -5 3 2 21.29 27.11 1.06 o -4 3 2 5.60 6.86 0.69 o -3 3 2 0.95 1.19 0.27 o -2 3 2 338.44 345.95 19.90 o -1 3 2 0.43 0.27 0.28 o 0 3 2 83.34 74.90 1.21 o 1 3 2 1912.89 1793.50 16.28 o 2 3 2 16.49 17.53 0.56 o 3 3 2 9.48 8.68 0.52 o 4 3 2 18.65 16.59 0.78 o 5 3 2 4.00 4.39 0.82 o 6 3 2 7.44 7.99 1.47 o 7 3 2 142.22 138.52 4.13 o 8 3 2 20.68 26.13 2.55 o -7 4 2 10.07 11.32 1.16 o -6 4 2 41.66 38.22 1.93 o -5 4 2 105.00 79.89 2.77 o -4 4 2 81.27 70.82 2.46 o -3 4 2 25.47 30.24 1.74 o -2 4 2 249.36 234.97 6.01 o -1 4 2 108.83 106.04 1.93 o 0 4 2 106.49 100.18 1.61 o 1 4 2 247.15 276.97 5.10 o 2 4 2 27.18 24.94 0.73 o 3 4 2 2.70 2.46 0.37 o 4 4 2 626.23 576.53 8.64 o 5 4 2 429.64 465.97 9.79 o 6 4 2 33.56 34.35 2.89 o 7 4 2 7.12 8.53 4.04 o -7 5 2 4.59 3.46 2.33 o -6 5 2 155.67 153.66 8.27 o -5 5 2 19.42 16.65 1.31 o -4 5 2 30.08 23.19 1.35 o -3 5 2 39.78 38.87 1.76 o -2 5 2 4.57 4.20 1.23 o -1 5 2 771.74 738.85 7.85 o 0 5 2 78.17 85.70 1.71 o 1 5 2 16.45 16.04 0.62 o 2 5 2 9.73 10.76 0.74 o 3 5 2 2.39 1.32 1.47 o 4 5 2 102.86 79.41 3.51 o 5 5 2 539.84 535.90 11.94 o 6 5 2 110.23 120.14 6.92 o -5 6 2 0.25 0.77 0.90 o -4 6 2 54.62 54.65 2.18 o -3 6 2 121.90 122.40 4.11 o -2 6 2 15.48 13.02 1.05 o -1 6 2 436.22 443.87 6.66 o 0 6 2 210.65 215.46 3.39 o 1 6 2 71.73 72.11 1.94 o 2 6 2 8.00 6.82 3.66 o 3 6 2 56.56 48.94 3.13 o 4 6 2 0.01 0.06 1.05 o 5 6 2 3.00 3.20 1.84 o -4 7 2 60.65 64.14 6.89 o -3 7 2 10.06 8.45 1.61 o -2 7 2 10.14 10.93 1.18 o -1 7 2 264.74 256.01 11.71 o 0 7 2 155.30 164.07 7.62 o 1 7 2 46.85 47.77 3.04 o 2 7 2 31.20 31.65 2.49 o 3 7 2 102.00 100.42 3.93 o 4 7 2 6.07 6.01 2.09 o -9 0 3 7.92 7.10 6.29 o -7 0 3 1859.13 1870.86 20.11 o -5 0 3 220.20 192.51 4.82 o -3 0 3 1578.78 1524.51 18.46 o 1 0 3 133.76 118.20 3.96 o 3 0 3 1927.79 1913.35 18.34 o 5 0 3 29.10 26.51 1.92 o 7 0 3 65.14 60.21 2.74 o -8 1 3 73.82 73.87 5.21 o -7 1 3 60.36 66.71 5.35 o -6 1 3 22.45 23.78 2.62 o -5 1 3 11.43 10.16 1.11 o -4 1 3 79.48 84.80 2.33 o -3 1 3 120.20 134.38 11.74 o -2 1 3 1575.32 1517.08 17.62 o 0 1 3 599.37 597.70 21.59 o 1 1 3 822.58 773.85 4.93 o 2 1 3 115.57 133.98 2.30 o 3 1 3 402.14 407.05 4.67 o 4 1 3 110.45 131.66 1.77 o 5 1 3 332.62 327.40 6.48 o 6 1 3 175.73 169.44 3.25 o 7 1 3 1.52 0.66 0.71 o 8 1 3 5.13 6.29 1.03 o -8 2 3 1.33 0.99 1.28 o -7 2 3 1.41 2.32 1.43 o -6 2 3 8.80 8.91 1.78 o -5 2 3 471.77 465.14 16.38 o -4 2 3 185.43 203.71 5.05 o -3 2 3 775.82 827.00 10.48 o -2 2 3 432.24 481.72 12.74 o -1 2 3 2131.28 1990.13 31.19 o 0 2 3 388.42 387.76 2.50 o 1 2 3 310.27 280.28 2.85 o 2 2 3 0.28 0.25 0.14 o 3 2 3 85.75 96.09 1.51 o 4 2 3 133.64 143.86 2.72 o 5 2 3 647.19 641.21 7.50 o 6 2 3 4.29 4.30 0.91 o 7 2 3 119.76 105.60 3.75 o 8 2 3 91.37 92.96 2.97 o -8 3 3 10.23 8.54 1.63 o -7 3 3 29.56 28.46 2.10 o -6 3 3 51.80 53.41 2.56 o -5 3 3 175.61 178.77 4.50 o -4 3 3 42.36 47.51 1.82 o -3 3 3 143.50 139.44 3.18 o -2 3 3 359.93 341.57 4.37 o -1 3 3 50.09 45.11 1.25 o 0 3 3 41.46 38.90 0.70 o 1 3 3 1357.95 1398.38 10.11 o 2 3 3 310.36 331.46 4.23 o 3 3 3 37.32 34.43 0.82 o 4 3 3 13.97 13.72 0.73 o 5 3 3 13.96 14.08 0.85 o 6 3 3 18.57 19.90 1.39 o 7 3 3 121.63 128.74 4.15 o 8 3 3 13.41 12.13 2.52 o -7 4 3 2.29 1.76 0.74 o -6 4 3 7.48 5.11 1.80 o -5 4 3 2.19 2.52 2.56 o -4 4 3 52.09 48.10 1.94 o -3 4 3 22.68 24.29 1.38 o -2 4 3 66.50 68.03 1.67 o -1 4 3 253.36 266.02 4.79 o 0 4 3 30.38 31.31 0.87 o 1 4 3 601.58 580.98 6.10 o 2 4 3 38.71 44.13 1.21 o 3 4 3 21.80 21.84 0.73 o 4 4 3 20.27 19.68 1.14 o 5 4 3 165.32 158.16 4.89 o 6 4 3 50.86 45.09 4.05 o 7 4 3 1.68 1.62 1.63 o -7 5 3 5.21 4.05 1.89 o -6 5 3 3.62 2.74 1.43 o -5 5 3 35.58 34.30 1.84 o -4 5 3 86.85 90.28 2.33 o -3 5 3 35.93 37.76 1.66 o -2 5 3 143.47 138.73 3.47 o -1 5 3 0.57 0.64 0.42 o 0 5 3 2.12 2.55 0.96 o 1 5 3 17.13 14.51 0.66 o 2 5 3 113.68 119.12 2.39 o 3 5 3 76.42 77.78 3.39 o 4 5 3 1.13 0.17 1.04 o 5 5 3 136.98 140.17 5.94 o 6 5 3 15.33 20.43 2.45 o -5 6 3 15.72 19.32 2.07 o -4 6 3 7.27 8.30 1.00 o -3 6 3 31.38 32.89 1.71 o -2 6 3 15.14 15.01 1.07 o -1 6 3 12.78 13.19 0.88 o 0 6 3 306.01 299.20 4.70 o 1 6 3 130.07 125.12 3.44 o 2 6 3 166.63 163.10 4.30 o 3 6 3 23.06 19.22 4.20 o 4 6 3 1.09 0.15 1.20 o 5 6 3 3.08 2.50 2.33 o -4 7 3 124.79 144.55 6.03 o -3 7 3 50.36 57.20 2.06 o -2 7 3 8.42 9.01 0.93 o -1 7 3 9.01 7.98 1.51 o 0 7 3 140.89 143.22 7.08 o 1 7 3 0.02 0.35 0.69 o 2 7 3 0.00 0.15 1.03 o 3 7 3 5.08 4.96 1.75 o 4 7 3 56.80 55.80 2.97 o -8 0 4 10.33 9.58 7.19 o -6 0 4 6.37 7.17 4.77 o -4 0 4 60.36 53.98 2.46 o -2 0 4 26.68 22.39 1.91 o 0 0 4 596.04 556.33 20.70 o 2 0 4 216.98 256.69 2.71 o 4 0 4 1.35 1.04 0.65 o 6 0 4 105.09 101.05 2.50 o 8 0 4 0.09 1.03 1.00 o -8 1 4 77.95 75.41 4.74 o -7 1 4 30.09 31.01 2.25 o -6 1 4 17.12 16.29 1.97 o -5 1 4 1.33 1.16 0.92 o -4 1 4 483.60 401.78 8.65 o -3 1 4 5.15 6.88 0.62 o -2 1 4 0.37 0.73 0.34 o 1 1 4 1184.11 1129.84 6.76 o 2 1 4 0.36 0.96 0.25 o 3 1 4 1318.66 1267.85 7.11 o 4 1 4 95.46 94.15 1.53 o 5 1 4 575.30 561.07 11.50 o 6 1 4 13.79 13.04 0.84 o 7 1 4 1.23 1.27 0.86 o 8 1 4 84.01 92.44 4.29 o -8 2 4 35.50 37.44 2.61 o -7 2 4 11.16 10.09 1.57 o -6 2 4 102.14 94.62 3.11 o -5 2 4 96.08 100.89 3.18 o -4 2 4 1.76 2.37 1.05 o -3 2 4 187.83 200.71 5.58 o -2 2 4 642.78 610.33 5.21 o -1 2 4 10.91 15.14 0.53 o 0 2 4 327.36 354.60 4.06 o 1 2 4 2.94 4.21 0.44 o 2 2 4 24.90 31.96 1.27 o 3 2 4 12.32 11.95 0.65 o 4 2 4 520.48 478.21 8.57 o 5 2 4 824.22 789.92 11.98 o 6 2 4 88.44 93.43 2.78 o 7 2 4 70.20 68.91 2.78 o 8 2 4 0.45 0.48 0.83 o -8 3 4 32.95 29.92 2.49 o -7 3 4 51.71 41.62 2.64 o -6 3 4 28.03 14.22 2.13 o -5 3 4 362.37 356.11 6.81 o -4 3 4 88.20 89.77 2.79 o -3 3 4 49.72 55.82 1.44 o -2 3 4 1.59 2.26 2.08 o -1 3 4 46.61 55.25 0.94 o 0 3 4 50.37 63.80 1.03 o 1 3 4 736.03 723.07 6.42 o 2 3 4 617.07 635.32 7.32 o 3 3 4 54.01 52.55 1.04 o 4 3 4 0.62 1.22 0.59 o 5 3 4 218.91 216.85 3.84 o 6 3 4 6.62 6.48 1.04 o 7 3 4 218.25 239.58 9.56 o 8 3 4 28.76 29.06 2.48 o -7 4 4 5.60 5.83 1.43 o -6 4 4 11.60 7.22 1.40 o -5 4 4 52.88 43.26 2.32 o -4 4 4 48.84 50.69 3.14 o -3 4 4 52.69 47.29 2.89 o -2 4 4 1637.00 1533.89 22.38 o -1 4 4 73.90 81.41 1.82 o 0 4 4 454.43 484.47 7.06 o 1 4 4 31.35 36.18 0.75 o 2 4 4 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