#------------------------------------------------------------------------------ #$Date: 2011-10-06 14:27:20 +0300 (Thu, 06 Oct 2011) $ #$Revision: 27511 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/81/2018196.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_2018196_Fobs loop_ _publ_author_name 'Parkin, Sean R.' 'Behrman, Edward J.' _publ_section_title ; Channel-forming solvate crystals and isostructural solvent-free powder of 5-hydroxy-6-methyl-2-pyridone ; _journal_coeditor_code MX3051 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o324 _journal_page_last o328 _journal_volume 67 _journal_year 2011 _space_group_IT_number 148 _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 24.7962 _cell_length_b 24.7962 _cell_length_c 5.2924 _exptl_crystal_F_000 1284.00 _reflns_d_resolution_high 0.8302 _[local]_cod_data_source_file mx3051Iasup2.hkl _[local]_cod_data_source_block Ia #BEGIN Tags that were not found in dictionaries: _shelx_title ' x09026 in R-3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 273.34 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' 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 -1 2 0 13382.49 13931.58 224.92 o 0 3 0 2334.23 2424.01 44.32 o -2 4 0 14613.57 13446.29 226.86 o -4 5 0 367.30 424.93 23.67 o -1 5 0 29704.87 27483.51 430.98 o -3 6 0 2.58 14.28 23.06 o 0 6 0 260.53 568.39 29.49 o -5 7 0 4185.56 3660.77 71.13 o -2 7 0 35795.24 35938.12 580.12 o -7 8 0 1428.66 1629.71 44.34 o -4 8 0 3767.65 3965.30 72.10 o -1 8 0 389.20 331.74 28.30 o -6 9 0 14093.35 14525.73 241.25 o -3 9 0 428.57 595.21 31.49 o 0 9 0 2261.41 2451.67 55.56 o -8 10 0 1459.08 1587.73 45.12 o -5 10 0 6854.41 6144.88 103.40 o -2 10 0 573.19 507.61 27.85 o -10 11 0 1243.84 834.09 35.58 o -7 11 0 208.28 376.52 30.73 o -4 11 0 1437.30 1352.27 40.29 o -1 11 0 26064.33 26016.64 425.27 o -9 12 0 77.95 87.84 28.82 o -6 12 0 2288.90 2485.08 56.04 o -3 12 0 3078.33 2856.19 63.66 o 0 12 0 5687.85 5700.81 140.90 o -11 13 0 140.62 185.24 42.76 o -8 13 0 217.65 218.41 35.15 o -5 13 0 897.23 779.78 38.23 o -2 13 0 826.38 951.86 46.55 o -13 14 0 474.45 439.45 26.63 o -10 14 0 305.39 284.88 45.63 o -7 14 0 158.59 71.27 44.00 o -4 14 0 3197.15 3398.92 94.40 o -1 14 0 4057.67 3962.65 70.03 o -12 15 0 24.31 -3.33 16.50 o -9 15 0 1779.35 1848.80 70.53 o -6 15 0 4858.08 4487.82 115.42 o -3 15 0 3119.51 3039.15 54.08 o 0 15 0 1712.52 1704.13 33.01 o -14 16 0 39.25 -2.44 17.97 o -11 16 0 516.26 535.71 20.05 o -8 16 0 1112.46 1245.48 29.09 o -5 16 0 681.83 722.42 20.38 o -2 16 0 1364.79 1344.99 30.33 o -16 17 0 211.58 250.99 18.89 o -13 17 0 25.14 28.97 15.30 o -10 17 0 1013.10 1047.81 24.57 o -7 17 0 8330.19 7828.38 102.85 o -4 17 0 226.22 246.30 17.73 o -1 17 0 1833.69 1671.87 35.56 o -15 18 0 10.68 -15.77 15.77 o -12 18 0 1140.92 1034.89 25.29 o -9 18 0 9.16 -16.19 16.19 o -6 18 0 52.83 68.20 16.02 o -3 18 0 22.19 15.51 16.82 o 0 18 0 0.03 1.51 17.40 o -17 19 0 1997.99 2012.58 37.07 o -14 19 0 821.31 810.43 23.12 o -11 19 0 609.36 609.41 22.30 o -8 19 0 391.69 473.35 18.44 o -5 19 0 1020.00 1030.51 25.02 o -2 19 0 1877.86 1792.86 40.34 o -19 20 0 165.61 183.09 18.62 o -16 20 0 2124.34 2271.74 45.13 o -13 20 0 81.92 88.28 17.87 o -10 20 0 0.16 -12.40 16.81 o -7 20 0 59.59 71.40 18.26 o -4 20 0 2825.90 2780.82 49.14 o -1 20 0 1031.84 1056.39 28.12 o -18 21 0 756.29 757.60 24.80 o -15 21 0 1764.52 1863.90 42.66 o -12 21 0 901.73 913.72 28.90 o -9 21 0 601.18 576.76 20.76 o -6 21 0 71.74 26.53 18.23 o -3 21 0 2693.12 2628.53 48.99 o 0 21 0 1188.65 1184.16 41.21 o -20 22 0 17.90 1.71 19.40 o -17 22 0 101.53 106.43 22.03 o -14 22 0 35.40 46.10 16.86 o -11 22 0 4248.44 4206.94 67.68 o -8 22 0 1264.56 1196.24 30.16 o -5 22 0 1340.10 1234.01 29.92 o -2 22 0 929.66 1022.26 34.54 o -22 23 0 128.73 134.80 28.86 o -19 23 0 262.55 272.67 23.48 o -16 23 0 488.20 513.01 23.43 o -13 23 0 35.26 40.89 18.10 o -10 23 0 300.46 396.95 20.47 o -7 23 0 5.85 -19.44 19.44 o -4 23 0 871.04 928.09 31.29 o -1 23 0 131.00 90.31 23.51 o -21 24 0 3.50 31.12 33.50 o -18 24 0 500.14 565.82 27.55 o -15 24 0 535.44 565.25 26.04 o -12 24 0 360.00 327.97 24.04 o -9 24 0 728.59 802.56 28.44 o -6 24 0 283.28 248.64 22.28 o -3 24 0 162.25 156.82 21.36 o 0 24 0 8.10 -18.02 18.02 o -23 25 0 9.82 -19.71 19.71 o -20 25 0 149.22 148.66 34.31 o -17 25 0 1630.73 1667.83 50.50 o -14 25 0 90.37 47.82 21.72 o -11 25 0 85.52 55.29 22.81 o -8 25 0 587.27 550.48 35.72 o -5 25 0 14.19 24.21 31.59 o -2 25 0 4.07 15.52 17.19 o -25 26 0 12.81 -1.56 14.26 o -22 26 0 0.50 1.58 19.81 o -19 26 0 693.11 722.12 40.36 o -16 26 0 776.67 882.70 47.01 o -13 26 0 669.38 590.58 34.03 o -10 26 0 323.73 266.42 35.88 o -7 26 0 3.78 -9.63 29.21 o -4 26 0 11.09 -24.03 24.03 o -1 26 0 75.88 24.73 19.45 o -24 27 0 393.65 278.67 15.39 o -21 27 0 308.61 324.83 20.58 o -18 27 0 2785.86 3011.21 96.40 o -15 27 0 35.15 -10.64 28.87 o -12 27 0 17.85 15.55 28.84 o -9 27 0 448.42 430.67 32.24 o -6 27 0 6.93 -19.13 21.98 o -3 27 0 17.12 -2.65 9.22 o -23 28 0 155.53 85.47 16.26 o -20 28 0 708.88 628.57 34.88 o -17 28 0 1.61 -8.89 24.96 o -14 28 0 6.62 -19.67 20.76 o -11 28 0 27.98 4.87 22.62 o -8 28 0 267.91 252.78 23.41 o -5 28 0 54.11 36.52 14.72 o -19 29 0 513.88 346.61 16.75 o -16 29 0 288.29 241.52 22.37 o -13 29 0 204.33 156.41 14.97 o -10 29 0 136.25 60.99 11.57 o -1 1 1 289.73 246.59 16.77 o -3 2 1 1215.77 1198.47 28.22 o 0 2 1 9529.15 8389.51 135.87 o -5 3 1 5112.67 4345.88 78.12 o -2 3 1 7241.80 6397.97 104.62 o 1 3 1 42984.89 44219.24 690.58 o -7 4 1 17816.65 17002.02 310.61 o -4 4 1 8220.30 7230.69 118.19 o -1 4 1 19315.83 18532.51 291.61 o 2 4 1 22558.50 22274.85 405.37 o -9 5 1 16407.03 16710.25 311.42 o -6 5 1 10390.12 8985.88 169.87 o -3 5 1 20781.66 21760.43 365.24 o 0 5 1 74712.73 79442.57 1378.23 o 3 5 1 2702.24 2866.60 66.60 o -11 6 1 155.16 236.64 36.63 o -8 6 1 10957.15 11204.24 202.93 o -5 6 1 73.47 67.28 23.74 o -2 6 1 36953.52 37939.16 686.51 o 1 6 1 17351.90 17475.27 319.70 o 4 6 1 15496.12 15616.31 280.71 o -13 7 1 272.18 348.44 40.44 o -10 7 1 389.34 359.69 34.19 o -7 7 1 239.46 354.60 28.50 o -4 7 1 2375.34 2275.07 59.87 o -1 7 1 39381.99 42796.84 746.82 o 2 7 1 0.58 -31.47 31.47 o 5 7 1 1868.60 2089.03 67.79 o -15 8 1 204.25 241.47 19.42 o -12 8 1 434.15 370.13 39.96 o -9 8 1 2434.14 2201.32 65.36 o -6 8 1 2620.16 2371.45 59.09 o -3 8 1 37280.99 38671.30 700.47 o 0 8 1 35.51 26.56 30.32 o 3 8 1 1860.00 1753.04 55.19 o 6 8 1 547.26 678.60 45.62 o -17 9 1 2443.76 2472.41 57.01 o -14 9 1 3841.24 3824.75 101.44 o -11 9 1 574.44 588.44 38.74 o -8 9 1 10838.58 10352.54 205.95 o -5 9 1 67.14 147.18 32.31 o -2 9 1 190.85 280.53 33.63 o 1 9 1 1138.49 1286.02 46.94 o 4 9 1 0.44 10.95 35.30 o 7 9 1 3227.07 3091.83 55.42 o -19 10 1 173.40 174.84 26.18 o -16 10 1 66.87 98.07 17.16 o -13 10 1 64.77 114.48 37.96 o -10 10 1 10605.23 11126.35 213.35 o -7 10 1 3346.49 3560.34 78.53 o -4 10 1 571.72 611.23 37.44 o -1 10 1 24.04 -19.67 34.03 o 2 10 1 1455.22 1090.47 48.86 o 5 10 1 334.10 279.52 21.13 o 8 10 1 258.21 217.98 24.84 o -21 11 1 37.30 29.47 28.63 o -18 11 1 4.86 8.28 20.24 o -15 11 1 994.98 1015.62 29.44 o -12 11 1 2948.58 3067.20 81.56 o -9 11 1 280.18 259.87 39.64 o -6 11 1 15233.42 15146.66 273.09 o -3 11 1 14408.36 15161.53 284.84 o 0 11 1 92.95 86.41 37.02 o 3 11 1 264.58 260.81 20.55 o 6 11 1 1798.28 1775.91 46.20 o 9 11 1 1166.16 1216.01 51.90 o -23 12 1 0.29 -28.01 28.01 o -20 12 1 70.76 50.91 34.93 o -17 12 1 27.59 40.40 20.37 o -14 12 1 1022.88 1093.96 31.76 o -11 12 1 117.30 115.67 36.56 o -8 12 1 445.39 505.22 42.01 o -5 12 1 7721.21 8296.64 164.81 o -2 12 1 9071.99 9432.89 185.64 o 1 12 1 13.52 2.94 23.76 o 4 12 1 458.43 436.68 27.29 o 7 12 1 1.80 -18.46 24.40 o 10 12 1 1207.42 1293.22 45.90 o -25 13 1 403.12 427.24 23.71 o -22 13 1 17.92 8.80 24.47 o -19 13 1 51.16 -9.57 26.32 o -16 13 1 70.25 60.33 21.03 o -13 13 1 1019.31 1015.92 29.97 o -10 13 1 2176.95 2382.80 80.68 o -7 13 1 5091.95 5198.37 108.18 o -4 13 1 0.04 -34.54 37.09 o -1 13 1 2433.09 2353.06 55.89 o 2 13 1 278.54 286.54 21.05 o 5 13 1 75.71 74.50 24.80 o 8 13 1 432.67 455.60 37.00 o 11 13 1 77.83 15.66 23.42 o -27 14 1 179.55 103.31 11.03 o -24 14 1 657.02 702.95 27.93 o -21 14 1 279.58 256.50 27.82 o -18 14 1 254.77 284.68 24.34 o -15 14 1 100.75 96.28 20.80 o -12 14 1 716.92 716.27 25.95 o -9 14 1 3526.34 3744.94 99.64 o -6 14 1 3081.85 2956.10 79.22 o -3 14 1 314.42 281.48 20.08 o 0 14 1 2031.88 1800.50 40.93 o 3 14 1 99.55 91.17 23.61 o 6 14 1 387.68 368.71 27.13 o 9 14 1 116.55 111.99 30.42 o 12 14 1 155.49 183.84 17.41 o -29 15 1 13.14 -22.25 29.51 o -26 15 1 523.45 462.31 19.63 o -23 15 1 96.94 113.27 23.07 o -20 15 1 203.85 181.67 22.10 o -17 15 1 6.42 -23.52 23.52 o -14 15 1 173.33 138.48 20.77 o -11 15 1 7654.29 7313.71 114.03 o -8 15 1 4248.95 3886.60 67.19 o -5 15 1 1179.05 1101.61 33.47 o -2 15 1 145.39 163.61 20.37 o 1 15 1 1623.48 1682.16 45.44 o 4 15 1 11951.86 12630.16 216.48 o 7 15 1 17.80 -20.45 27.98 o 10 15 1 213.43 226.80 24.92 o 13 15 1 23.89 -6.19 13.35 o -28 16 1 6.91 27.47 14.56 o -25 16 1 2526.44 2556.85 60.24 o -22 16 1 1228.06 1299.91 36.53 o -19 16 1 417.36 519.71 33.09 o -16 16 1 18.67 28.00 23.48 o -13 16 1 88.74 104.68 20.48 o -10 16 1 3979.79 4276.41 76.76 o -7 16 1 4599.12 4453.17 76.43 o -4 16 1 76.55 34.38 22.19 o -1 16 1 3699.79 3822.86 76.53 o 2 16 1 1623.56 1677.68 46.34 o 5 16 1 84.79 125.47 27.17 o 8 16 1 211.22 233.44 24.24 o 11 16 1 162.02 124.67 16.19 o -27 17 1 584.87 639.22 41.50 o -24 17 1 1.95 -20.37 20.37 o -21 17 1 88.43 94.39 22.33 o -18 17 1 297.38 298.56 26.01 o -15 17 1 1027.07 1006.61 41.28 o -12 17 1 1585.42 1598.19 45.54 o -9 17 1 130.92 103.68 21.23 o -6 17 1 262.80 191.22 21.13 o -3 17 1 1086.03 1069.36 37.17 o 0 17 1 562.73 626.07 30.00 o 3 17 1 11132.20 12345.31 243.81 o 6 17 1 500.76 543.82 27.11 o 9 17 1 403.86 344.92 17.19 o 12 17 1 483.20 529.69 36.61 o -29 18 1 223.44 171.24 31.17 o -26 18 1 497.15 483.65 19.38 o -23 18 1 39.70 19.94 19.17 o -20 18 1 6.44 -24.13 24.13 o -17 18 1 36.56 51.64 27.73 o -14 18 1 3750.14 4014.14 84.17 o -11 18 1 634.48 650.09 30.47 o -8 18 1 70.05 38.67 25.40 o -5 18 1 1.20 -8.75 20.95 o -2 18 1 14.98 32.92 28.50 o 1 18 1 267.74 315.91 28.11 o 4 18 1 998.97 1219.10 47.44 o 7 18 1 13.07 17.18 16.85 o 10 18 1 0.37 -11.01 11.11 o -28 19 1 65.95 76.54 14.22 o -25 19 1 1842.38 1901.47 48.34 o -22 19 1 0.01 5.78 18.99 o -19 19 1 181.10 164.04 24.61 o -16 19 1 226.57 241.69 26.01 o -13 19 1 91.85 47.98 24.44 o -10 19 1 7.91 -7.96 24.52 o -7 19 1 515.37 574.31 26.45 o -4 19 1 327.13 386.10 24.58 o -1 19 1 14.36 2.61 31.80 o 2 19 1 2995.41 3482.28 86.46 o 5 19 1 1455.67 1511.51 42.17 o 8 19 1 1078.94 982.55 35.37 o -27 20 1 1110.26 942.02 48.05 o -24 20 1 74.07 83.98 16.82 o -21 20 1 37.38 44.38 20.43 o -18 20 1 238.15 345.75 26.42 o -15 20 1 1792.58 1801.52 59.57 o -12 20 1 41.64 2.55 25.87 o -9 20 1 12.33 22.16 28.25 o -6 20 1 3879.21 3975.69 88.17 o -3 20 1 364.73 490.82 27.41 o 0 20 1 216.32 304.07 24.43 o 3 20 1 1958.96 2160.08 47.51 o 6 20 1 323.31 308.25 19.06 o -26 21 1 75.75 14.09 18.02 o -23 21 1 343.74 271.76 18.78 o -20 21 1 118.41 126.80 21.63 o -17 21 1 3877.48 4232.16 98.11 o -14 21 1 115.28 133.50 26.49 o -11 21 1 6.41 -11.83 25.35 o -8 21 1 423.25 466.46 31.38 o -5 21 1 634.86 745.45 28.37 o -2 21 1 62.05 55.03 21.88 o 1 21 1 409.42 486.57 22.90 o 4 21 1 358.98 326.36 19.86 o 7 21 1 619.17 572.76 44.46 o -28 22 1 20.00 6.08 42.35 o -25 22 1 575.30 488.51 27.77 o -22 22 1 188.66 200.49 18.31 o -19 22 1 33.28 33.15 21.38 o -16 22 1 125.66 84.29 31.10 o -13 22 1 290.14 206.99 33.83 o -10 22 1 38.73 -17.06 28.05 o -7 22 1 889.38 1049.32 38.06 o -4 22 1 446.58 476.67 25.28 o -1 22 1 52.66 33.73 18.76 o 2 22 1 180.66 136.71 12.58 o 5 22 1 6.13 30.77 15.05 o -27 23 1 1.93 -23.70 29.69 o -24 23 1 982.34 961.00 38.73 o -21 23 1 409.77 450.88 20.02 o -18 23 1 174.45 173.13 22.44 o -15 23 1 545.88 505.41 26.42 o -12 23 1 485.37 452.30 36.39 o -9 23 1 307.20 321.56 25.70 o -6 23 1 4.18 15.20 19.87 o -3 23 1 330.37 369.78 20.69 o 0 23 1 60.51 49.54 11.83 o 3 23 1 303.02 260.43 23.55 o -26 24 1 265.65 244.61 50.78 o -23 24 1 1568.62 1754.49 45.83 o -20 24 1 299.00 245.00 18.62 o -17 24 1 325.54 369.20 26.09 o -14 24 1 0.06 -19.54 19.54 o -11 24 1 47.91 93.06 20.96 o -8 24 1 199.90 214.86 23.05 o -5 24 1 309.28 284.97 19.04 o -2 24 1 2.82 -4.04 16.17 o 1 24 1 2.80 0.73 10.55 o -25 25 1 784.39 910.61 92.29 o -22 25 1 373.85 367.39 23.26 o -19 25 1 56.10 27.16 15.41 o -16 25 1 0.47 -7.71 17.92 o -13 25 1 459.88 415.60 22.07 o -10 25 1 562.96 517.54 21.08 o -7 25 1 62.97 41.36 17.47 o -4 25 1 11.98 0.60 14.44 o -1 25 1 3.58 23.14 16.75 o -24 26 1 1007.99 1077.82 112.27 o -21 26 1 20.80 23.22 12.38 o -18 26 1 30.72 42.77 10.85 o -15 26 1 176.84 164.46 15.28 o -12 26 1 110.16 130.82 15.31 o -9 26 1 976.74 955.00 30.86 o -6 26 1 328.91 251.07 17.22 o -3 26 1 96.26 81.96 18.16 o -23 27 1 36.02 44.41 19.20 o -20 27 1 93.00 92.41 18.15 o -17 27 1 242.99 182.89 14.13 o -14 27 1 802.72 688.06 26.09 o -11 27 1 0.55 -13.38 13.38 o -8 27 1 370.97 288.74 26.38 o -5 27 1 1.26 -0.20 17.02 o -22 28 1 36.19 47.91 21.04 o -19 28 1 111.21 90.91 16.47 o -16 28 1 1.42 -1.84 14.75 o -13 28 1 9.19 -8.05 13.82 o -10 28 1 104.18 81.06 23.83 o -7 28 1 1.54 14.58 29.71 o -18 29 1 208.09 164.43 23.97 o -15 29 1 237.65 216.53 33.04 o -12 29 1 402.47 351.91 34.31 o 0 1 2 18901.72 16867.60 376.21 o -2 2 2 3346.96 2938.98 75.87 o 1 2 2 6699.64 6018.06 124.97 o -4 3 2 497.18 614.65 28.41 o -1 3 2 19361.30 18217.64 418.33 o 2 3 2 4032.90 3873.59 81.80 o -6 4 2 31.33 53.99 28.87 o -3 4 2 208.32 158.32 17.75 o 0 4 2 14282.80 14342.50 255.52 o 3 4 2 1699.85 1496.14 51.79 o -8 5 2 2852.34 3181.00 79.08 o -5 5 2 1.05 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