#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:19:52 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180850 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/81/2018197.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_2018197_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 24.9208 _cell_length_b 24.9208 _cell_length_c 5.2738 _exptl_crystal_F_000 1290.00 _reflns_d_resolution_high 0.8295 _cod_data_source_file mx3051Ibsup3.hkl _cod_data_source_block Ib #BEGIN Tags that were not found in dictionaries: _shelx_title ' x09028 in R-3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 273.46 _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 13326.90 15530.67 312.07 o 0 3 0 2437.17 2798.68 52.09 o -2 4 0 14131.80 12487.90 231.63 o -4 5 0 685.33 851.41 23.11 o -1 5 0 28153.98 23445.35 380.80 o -3 6 0 106.05 157.49 24.10 o 0 6 0 742.84 1374.91 32.53 o -5 7 0 3025.39 2801.68 51.68 o -2 7 0 32600.87 31300.06 575.08 o -7 8 0 2604.16 2358.77 54.40 o -4 8 0 5015.11 4920.39 97.04 o -1 8 0 966.90 764.47 27.68 o -6 9 0 12311.75 13083.27 234.53 o -3 9 0 912.97 1035.80 38.95 o 0 9 0 3153.91 3162.04 65.19 o -8 10 0 2346.73 2145.21 51.83 o -5 10 0 5844.06 4920.42 103.64 o -2 10 0 1036.75 955.47 45.63 o -10 11 0 897.51 779.40 36.87 o -7 11 0 671.43 933.32 39.28 o -4 11 0 948.65 892.70 37.16 o -1 11 0 24902.41 25790.23 501.12 o -9 12 0 263.06 244.69 37.33 o -6 12 0 3493.79 3768.60 93.09 o -3 12 0 4605.34 4480.26 110.39 o 0 12 0 4550.12 5041.67 121.37 o -11 13 0 374.82 261.55 35.21 o -8 13 0 53.54 207.37 36.90 o -5 13 0 713.11 795.00 55.81 o -2 13 0 1677.49 1667.80 56.08 o -13 14 0 194.25 287.13 21.18 o -10 14 0 643.36 595.89 42.40 o -7 14 0 44.48 119.06 46.44 o -4 14 0 4060.69 4056.40 120.84 o -1 14 0 5558.46 5049.64 85.30 o -12 15 0 4.40 -18.59 18.59 o -9 15 0 1389.91 1842.57 71.75 o -6 15 0 4827.10 4668.78 134.71 o -3 15 0 2896.24 3127.63 55.45 o 0 15 0 2277.51 2181.15 40.72 o -14 16 0 0.16 -3.36 17.85 o -11 16 0 276.31 396.33 22.40 o -8 16 0 1958.48 1906.46 35.23 o -5 16 0 1087.73 1016.43 22.29 o -2 16 0 1274.06 1341.38 28.34 o -16 17 0 116.21 166.36 18.16 o -13 17 0 3.85 12.85 17.45 o -10 17 0 1714.87 1522.70 28.53 o -7 17 0 8316.46 8230.74 106.79 o -4 17 0 542.02 589.24 19.04 o -1 17 0 1769.15 1739.35 38.20 o -15 18 0 2.51 17.92 17.56 o -12 18 0 888.49 863.13 22.13 o -9 18 0 110.14 102.17 15.09 o -6 18 0 0.30 -0.56 15.72 o -3 18 0 0.37 6.61 20.07 o 0 18 0 36.91 58.97 20.92 o -17 19 0 3037.69 2999.69 51.91 o -14 19 0 717.65 723.71 25.34 o -11 19 0 923.50 881.13 25.66 o -8 19 0 871.84 940.87 22.92 o -5 19 0 1596.46 1498.28 30.29 o -2 19 0 1845.09 1805.94 39.89 o -19 20 0 234.40 229.71 22.26 o -16 20 0 2082.19 2095.47 39.87 o -13 20 0 240.13 223.10 20.97 o -10 20 0 9.82 8.32 17.77 o -7 20 0 21.19 45.85 18.25 o -4 20 0 2896.01 3046.94 53.77 o -1 20 0 1583.08 1590.19 43.66 o -18 21 0 745.02 759.79 26.33 o -15 21 0 2693.54 2817.27 58.57 o -12 21 0 810.07 846.25 25.43 o -9 21 0 878.71 911.39 24.51 o -6 21 0 49.49 42.30 20.62 o -3 21 0 4043.34 4116.38 75.20 o 0 21 0 1469.61 1529.68 38.44 o -20 22 0 11.80 -8.41 20.89 o -17 22 0 53.53 47.95 22.52 o -14 22 0 0.73 -14.00 20.39 o -11 22 0 4517.18 4458.70 72.72 o -8 22 0 1326.12 1321.11 33.06 o -5 22 0 2116.46 2154.56 47.66 o -2 22 0 1228.72 1357.07 37.68 o -22 23 0 124.92 121.61 19.30 o -19 23 0 512.39 556.00 26.10 o -16 23 0 550.02 601.69 24.85 o -13 23 0 213.94 193.68 23.37 o -10 23 0 592.71 721.43 26.79 o -7 23 0 8.15 0.51 19.19 o -4 23 0 1241.27 1348.94 33.18 o -1 23 0 330.81 302.77 21.09 o -21 24 0 4.72 2.40 21.87 o -18 24 0 922.86 1007.50 37.95 o -15 24 0 742.57 845.62 27.98 o -12 24 0 670.20 690.28 26.00 o -9 24 0 672.13 817.20 27.78 o -6 24 0 351.66 290.09 26.25 o -3 24 0 334.59 340.90 21.17 o 0 24 0 10.81 35.07 24.06 o -23 25 0 46.06 68.56 23.96 o -20 25 0 231.99 197.92 21.95 o -17 25 0 1981.36 2087.41 47.49 o -14 25 0 63.72 43.24 19.34 o -11 25 0 143.73 104.40 23.81 o -8 25 0 950.86 873.11 29.55 o -5 25 0 5.31 -19.07 19.07 o -2 25 0 9.01 -9.04 17.87 o -25 26 0 25.00 27.71 16.91 o -22 26 0 3.86 -15.56 23.44 o -19 26 0 1056.66 1009.04 31.80 o -16 26 0 1018.93 1075.97 32.13 o -13 26 0 827.07 766.26 28.82 o -10 26 0 480.59 429.23 26.40 o -7 26 0 2.22 29.76 21.83 o -4 26 0 10.74 17.23 16.89 o -1 26 0 151.60 83.12 21.25 o -24 27 0 534.86 491.16 30.10 o -21 27 0 386.94 405.02 27.54 o -18 27 0 3438.01 3508.53 66.13 o -15 27 0 94.09 86.57 22.41 o -12 27 0 11.27 14.73 22.26 o -9 27 0 624.19 534.81 25.36 o -6 27 0 5.10 -17.49 17.49 o -3 27 0 30.98 61.25 23.92 o -23 28 0 262.18 259.19 23.99 o -20 28 0 1150.73 1038.65 37.36 o -17 28 0 1.17 -7.61 19.19 o -14 28 0 0.16 -17.92 22.41 o -11 28 0 45.77 76.56 22.51 o -8 28 0 310.72 282.57 22.47 o -5 28 0 93.88 87.83 73.53 o -19 29 0 584.81 474.73 35.32 o -16 29 0 480.78 373.07 24.78 o -13 29 0 295.43 307.29 24.87 o -10 29 0 255.05 223.41 25.81 o -15 30 0 171.09 111.08 28.09 o -1 1 1 258.73 128.28 20.29 o -3 2 1 1310.91 1629.15 39.36 o 0 2 1 9518.39 9737.66 158.13 o -5 3 1 5408.29 4609.65 88.40 o -2 3 1 7142.56 5332.96 91.54 o 1 3 1 42603.39 47070.72 762.74 o -7 4 1 18211.09 17014.29 280.30 o -4 4 1 8762.96 8175.09 144.58 o -1 4 1 19370.99 17837.84 265.97 o 2 4 1 23498.77 22689.74 357.92 o -9 5 1 15988.07 17002.18 292.07 o -6 5 1 10705.74 8777.52 149.08 o -3 5 1 21670.23 23612.86 360.90 o 0 5 1 74783.11 80505.45 1260.98 o 3 5 1 3277.72 3344.01 63.41 o -11 6 1 122.44 306.89 33.32 o -8 6 1 11637.30 11276.29 196.34 o -5 6 1 60.68 85.37 24.15 o -2 6 1 37722.09 38822.86 573.25 o 1 6 1 18328.01 18999.04 300.73 o 4 6 1 16620.25 17051.78 321.63 o -13 7 1 275.26 287.73 38.49 o -10 7 1 306.91 349.10 34.28 o -7 7 1 354.43 430.18 27.36 o -4 7 1 2691.19 2415.02 50.58 o -1 7 1 39348.87 41054.14 606.26 o 2 7 1 0.75 3.11 27.68 o 5 7 1 1859.56 2192.33 64.35 o -15 8 1 217.76 277.88 17.26 o -12 8 1 509.77 513.44 35.91 o -9 8 1 2032.77 2011.89 58.34 o -6 8 1 2401.33 2147.22 48.36 o -3 8 1 37652.25 37796.55 575.19 o 0 8 1 22.68 65.60 25.45 o 3 8 1 2225.04 2038.34 55.40 o 6 8 1 640.56 763.05 45.61 o -17 9 1 2486.20 2599.14 42.01 o -14 9 1 4097.65 4165.92 126.19 o -11 9 1 794.81 631.20 41.37 o -8 9 1 10122.25 9687.38 179.85 o -5 9 1 6.78 41.77 22.97 o -2 9 1 221.65 357.40 23.54 o 1 9 1 1298.14 1374.52 41.78 o 4 9 1 1.95 -27.42 31.73 o 7 9 1 3571.35 3257.45 55.07 o -19 10 1 120.79 153.99 17.90 o -16 10 1 86.81 146.00 15.79 o -13 10 1 79.94 77.62 33.23 o -10 10 1 12078.65 12266.55 262.09 o -7 10 1 3946.91 3969.50 80.24 o -4 10 1 321.13 359.29 30.86 o -1 10 1 25.18 33.85 27.46 o 2 10 1 1602.14 1144.83 42.27 o 5 10 1 430.25 359.76 19.46 o 8 10 1 350.30 265.38 17.89 o -21 11 1 114.52 101.53 17.77 o -18 11 1 0.45 -15.48 15.48 o -15 11 1 1088.70 1056.55 23.51 o -12 11 1 3293.69 3722.33 93.35 o -9 11 1 243.36 225.54 33.18 o -6 11 1 16809.35 15823.83 298.35 o -3 11 1 14562.03 15193.92 289.02 o 0 11 1 84.53 104.57 27.64 o 3 11 1 236.29 147.88 23.61 o 6 11 1 1895.98 1894.59 38.77 o 9 11 1 1560.35 1537.33 36.59 o -23 12 1 7.38 35.46 20.36 o -20 12 1 29.64 30.78 12.82 o -17 12 1 62.59 64.24 17.39 o -14 12 1 1207.85 1368.64 32.55 o -11 12 1 170.50 213.12 38.60 o -8 12 1 527.23 654.17 36.90 o -5 12 1 8362.63 8642.01 164.44 o -2 12 1 9895.71 10350.34 215.80 o 1 12 1 28.56 13.42 35.19 o 4 12 1 408.95 356.26 17.83 o 7 12 1 14.78 -16.88 16.88 o 10 12 1 1375.07 1313.13 38.96 o -25 13 1 595.80 629.98 26.69 o -22 13 1 96.92 126.59 19.66 o -19 13 1 45.71 38.91 16.46 o -16 13 1 46.12 39.51 15.35 o -13 13 1 1101.86 976.63 29.59 o -10 13 1 2205.72 2349.39 78.59 o -7 13 1 5810.06 5871.17 137.03 o -4 13 1 1.37 39.23 41.60 o -1 13 1 2848.99 2932.40 85.96 o 2 13 1 265.48 366.33 18.80 o 5 13 1 9.78 7.42 19.86 o 8 13 1 427.01 392.69 22.69 o 11 13 1 188.56 188.87 22.93 o -27 14 1 210.12 257.34 23.13 o -24 14 1 906.80 1046.79 29.79 o -21 14 1 248.24 161.30 19.98 o -18 14 1 384.31 438.67 22.23 o -15 14 1 79.74 64.45 16.65 o -12 14 1 812.27 697.77 21.41 o -9 14 1 4126.73 4594.60 123.80 o -6 14 1 3393.34 3268.77 93.38 o -3 14 1 285.87 282.01 21.96 o 0 14 1 2144.81 1848.24 34.11 o 3 14 1 46.78 46.00 17.56 o 6 14 1 331.16 334.57 22.20 o 9 14 1 66.39 60.31 20.44 o 12 14 1 200.74 212.31 20.75 o -29 15 1 7.45 22.50 29.35 o -26 15 1 706.28 698.51 27.34 o -23 15 1 231.31 234.35 22.75 o -20 15 1 253.19 283.06 20.75 o -17 15 1 1.24 -18.01 18.01 o -14 15 1 204.69 189.41 18.12 o -11 15 1 8353.91 8089.79 110.72 o -8 15 1 4364.31 3984.42 66.11 o -5 15 1 1266.84 1225.90 25.97 o -2 15 1 204.81 190.63 14.18 o 1 15 1 1817.19 1773.00 34.19 o 4 15 1 14265.62 14252.35 221.76 o 7 15 1 96.56 180.43 22.31 o 10 15 1 225.84 221.17 20.84 o 13 15 1 56.95 52.28 21.08 o -28 16 1 42.98 32.64 14.38 o -25 16 1 3379.96 3441.97 68.34 o -22 16 1 1298.48 1387.20 33.60 o -19 16 1 630.78 708.23 31.51 o -16 16 1 0.42 75.50 20.87 o -13 16 1 162.20 150.14 17.35 o -10 16 1 4605.03 4660.98 66.26 o -7 16 1 5212.59 4922.64 68.79 o -4 16 1 74.62 57.68 16.21 o -1 16 1 4075.57 3953.08 59.39 o 2 16 1 1991.16 1980.30 37.76 o 5 16 1 150.01 119.43 25.08 o 8 16 1 319.21 383.27 22.78 o 11 16 1 145.72 126.04 20.56 o -27 17 1 1062.52 1159.73 32.28 o -24 17 1 13.44 28.48 21.08 o -21 17 1 107.68 102.99 22.53 o -18 17 1 214.82 147.14 21.07 o -15 17 1 1072.87 997.39 24.70 o -12 17 1 1390.82 1372.89 26.07 o -9 17 1 131.43 109.87 15.10 o -6 17 1 229.98 143.36 15.53 o -3 17 1 1421.82 1409.14 34.93 o 0 17 1 941.14 954.90 25.77 o 3 17 1 14044.71 13933.05 217.59 o 6 17 1 698.85 786.77 28.93 o 9 17 1 611.01 578.53 25.13 o 12 17 1 711.30 679.23 25.80 o -29 18 1 362.73 338.24 22.36 o -26 18 1 813.32 923.15 28.41 o -23 18 1 5.48 25.96 21.06 o -20 18 1 2.39 -20.73 20.73 o -17 18 1 81.66 99.26 19.22 o -14 18 1 4927.18 4776.24 68.74 o -11 18 1 579.82 598.03 20.99 o -8 18 1 28.73 20.27 15.57 o -5 18 1 4.83 25.39 13.91 o -2 18 1 0.71 -5.93 20.63 o 1 18 1 315.53 280.02 22.53 o 4 18 1 843.24 860.24 31.54 o 7 18 1 29.54 43.24 23.12 o 10 18 1 0.92 9.31 18.62 o -28 19 1 111.97 119.10 20.52 o -25 19 1 2563.94 2730.98 57.61 o -22 19 1 11.54 10.84 21.70 o -19 19 1 203.00 179.56 22.87 o -16 19 1 190.76 182.83 20.91 o -13 19 1 17.06 22.41 20.06 o -10 19 1 0.11 -8.40 17.25 o -7 19 1 768.66 801.10 21.08 o -4 19 1 449.72 494.90 26.99 o -1 19 1 16.98 41.37 20.61 o 2 19 1 4501.54 4787.69 86.65 o 5 19 1 1767.51 1692.62 43.51 o 8 19 1 1415.83 1433.26 71.65 o -27 20 1 1697.74 1581.59 42.68 o -24 20 1 56.86 54.74 18.14 o -21 20 1 54.31 38.25 22.82 o -18 20 1 415.19 480.69 23.02 o -15 20 1 2080.00 1996.49 40.30 o -12 20 1 12.44 -3.35 18.89 o -9 20 1 47.91 57.30 16.05 o -6 20 1 4548.34 4484.87 76.85 o -3 20 1 454.04 516.89 28.69 o 0 20 1 216.48 209.41 24.00 o 3 20 1 2610.29 2927.35 66.24 o 6 20 1 519.81 509.44 23.17 o -26 21 1 127.05 121.80 18.02 o -23 21 1 401.02 382.69 25.36 o -20 21 1 258.46 225.31 23.31 o -17 21 1 4528.80 4514.03 82.54 o -14 21 1 211.96 232.94 21.30 o -11 21 1 31.59 31.19 18.79 o -8 21 1 713.65 649.24 21.66 o -5 21 1 861.48 967.86 38.41 o -2 21 1 72.50 98.72 22.59 o 1 21 1 548.21 592.78 27.64 o 4 21 1 512.80 557.28 27.14 o 7 21 1 888.73 830.45 35.41 o -28 22 1 57.37 56.54 18.91 o -25 22 1 930.06 913.05 29.70 o -22 22 1 274.94 314.75 24.07 o -19 22 1 5.73 -21.04 21.04 o -16 22 1 113.18 60.01 19.88 o -13 22 1 252.04 198.69 21.84 o -10 22 1 66.36 21.68 19.39 o -7 22 1 884.03 1032.66 28.21 o -4 22 1 534.87 594.03 23.71 o -1 22 1 86.54 66.76 21.33 o 2 22 1 229.14 267.18 28.73 o 5 22 1 17.30 21.00 18.04 o -27 23 1 3.15 -8.13 14.89 o -24 23 1 1178.68 1129.95 40.90 o -21 23 1 641.23 702.88 32.63 o -18 23 1 384.23 416.50 24.64 o -15 23 1 527.88 462.80 23.31 o -12 23 1 441.39 368.90 21.99 o -9 23 1 539.96 544.95 23.71 o -6 23 1 0.07 -20.54 20.54 o -3 23 1 326.54 401.56 23.80 o 0 23 1 103.96 81.46 24.19 o 3 23 1 401.24 362.24 25.26 o -26 24 1 403.60 365.10 19.30 o -23 24 1 2320.98 2463.35 58.75 o -20 24 1 384.19 388.15 38.92 o -17 24 1 560.34 556.77 22.47 o -14 24 1 17.53 39.03 23.15 o -11 24 1 100.35 167.32 20.49 o -8 24 1 200.58 153.68 22.03 o -5 24 1 503.49 504.82 32.12 o -2 24 1 0.71 -10.91 19.15 o 1 24 1 9.24 -2.12 20.38 o -25 25 1 1116.06 1188.14 40.27 o -22 25 1 516.26 506.96 22.64 o -19 25 1 75.74 48.13 19.86 o -16 25 1 1.77 -4.73 19.76 o -13 25 1 782.94 690.43 25.17 o -10 25 1 732.26 683.42 30.09 o -7 25 1 52.92 54.51 23.53 o -4 25 1 32.32 -5.70 13.79 o -1 25 1 7.92 -0.59 18.60 o -24 26 1 1480.66 1389.49 44.00 o -21 26 1 57.32 92.01 18.24 o -18 26 1 72.94 109.75 17.37 o -15 26 1 256.56 299.67 21.82 o -12 26 1 157.05 212.35 25.97 o -9 26 1 1463.30 1605.27 46.51 o -6 26 1 432.58 438.66 24.96 o -3 26 1 173.53 127.68 16.54 o -23 27 1 75.16 43.05 14.72 o -20 27 1 139.55 146.39 21.09 o -17 27 1 268.54 269.00 22.49 o -14 27 1 1124.67 1000.45 33.21 o -11 27 1 2.09 28.80 30.38 o -8 27 1 541.91 536.18 31.62 o -5 27 1 0.14 34.53 18.19 o -22 28 1 25.26 28.74 22.85 o -19 28 1 127.90 128.46 16.00 o -16 28 1 9.33 -22.62 22.62 o -13 28 1 46.36 23.45 34.02 o -10 28 1 141.31 138.13 28.04 o -7 28 1 1.44 6.68 23.65 o -18 29 1 373.83 298.24 27.34 o -15 29 1 388.30 380.54 29.44 o -12 29 1 545.04 486.90 30.64 o 0 1 2 15749.45 17231.32 277.48 o -2 2 2 4219.08 2868.40 60.92 o 1 2 2 5531.29 5900.57 103.74 o -4 3 2 665.21 571.48 31.45 o -1 3 2 20976.91 17994.38 290.59 o 2 3 2 3542.36 4162.86 86.66 o -6 4 2 45.37 26.85 32.10 o -3 4 2 143.92 367.10 29.36 o 0 4 2 14810.45 14652.17 255.04 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