#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:16:39 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180842 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/73/2017351.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_2017351_Fobs loop_ _publ_author_name 'Parkin, Sean R.' 'Behrman, Edward J.' _publ_section_title ; Channel-forming solvates of 6-chloro-2,5-dihydroxypyridine and its solvent-free tautomer 6-chloro-5-hydroxy-2-pyridone ; _journal_coeditor_code MX3019 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o529 _journal_page_last o533 _journal_volume 65 _journal_year 2009 _space_group_IT_number 88 _symmetry_space_group_name_Hall '-I 4ad' _symmetry_space_group_name_H-M 'I 41/a :2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 27.1708 _cell_length_b 27.1708 _cell_length_c 6.9458 _exptl_crystal_F_000 2664.00 _reflns_d_resolution_high 0.8316 _cod_data_source_file mx3019IIbsup4.hkl _cod_data_source_block IIb #BEGIN Tags that were not found in dictionaries: _shelx_title ' x09013 in I4(1)/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 628.62 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y+1/2, z' '-y+3/4, x+1/4, z+1/4' 'y+1/4, -x+1/4, z+1/4' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1, z+1/2' '-y+5/4, x+3/4, z+3/4' 'y+3/4, -x+3/4, z+3/4' '-x, -y, -z' 'x, y-1/2, -z' 'y-3/4, -x-1/4, -z-1/4' '-y-1/4, x-1/4, -z-1/4' '-x+1/2, -y+1/2, -z+1/2' 'x+1/2, y, -z+1/2' 'y-1/4, -x+1/4, -z+1/4' '-y+1/4, x+1/4, -z+1/4' 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 0 2 0 3024.94 2575.05 46.33 o 2 2 0 333.46 395.04 10.45 o -2 4 0 538.06 368.62 12.55 o 0 4 0 134.31 0.25 9.79 o 2 4 0 17103.82 16121.82 270.69 o 4 4 0 156.97 380.77 12.99 o -4 6 0 26134.49 24315.44 408.04 o -2 6 0 2289.33 2787.65 55.34 o 0 6 0 3574.82 2743.20 57.01 o 2 6 0 133587.41 131826.70 2314.58 o 4 6 0 200575.14 190103.00 3176.86 o 6 6 0 20141.21 19866.79 335.76 o -6 8 0 15762.37 14237.18 241.88 o -4 8 0 37491.04 37582.46 628.38 o -2 8 0 166029.06 158359.83 2782.82 o 0 8 0 103629.15 101711.34 1783.85 o 2 8 0 64631.89 63865.14 1119.09 o 4 8 0 10317.72 12129.94 206.11 o 6 8 0 134.09 64.12 12.63 o 8 8 0 301.93 238.97 15.92 o -8 10 0 2875.06 2659.29 58.52 o -6 10 0 64744.96 61737.64 1138.96 o -4 10 0 21666.82 20347.13 356.23 o -2 10 0 21583.10 22896.86 404.78 o 0 10 0 18173.79 20863.00 388.02 o 2 10 0 359.84 249.57 16.99 o 4 10 0 48953.31 52545.19 923.57 o 6 10 0 31805.24 32467.45 603.34 o 8 10 0 212.83 141.02 15.05 o 10 10 0 30838.39 30249.91 597.84 o -10 12 0 6988.23 6582.06 140.29 o -8 12 0 6475.48 7125.44 159.90 o -6 12 0 5467.05 4454.57 91.59 o -4 12 0 29718.85 30463.42 565.28 o -2 12 0 1431.68 1747.22 40.63 o 0 12 0 25204.65 26350.83 518.45 o 2 12 0 70.35 47.07 16.27 o 4 12 0 27709.53 32782.74 609.31 o 6 12 0 366.21 274.05 17.88 o 8 12 0 562.81 528.28 24.72 o 10 12 0 15465.40 15080.07 304.65 o 12 12 0 60466.54 59149.02 949.69 o -12 14 0 14266.84 15510.20 214.50 o -10 14 0 71335.66 71662.23 1062.03 o -8 14 0 8817.71 7240.49 164.26 o -6 14 0 4038.67 4172.44 87.86 o -4 14 0 9653.85 11255.50 215.66 o -2 14 0 107.91 476.03 22.03 o 0 14 0 22321.21 26258.79 519.87 o 2 14 0 675.45 694.12 29.97 o 4 14 0 15138.17 14801.99 317.75 o 6 14 0 14081.07 15477.00 332.81 o 8 14 0 147893.42 154987.52 3487.34 o 10 14 0 901.10 829.30 21.61 o 12 14 0 17.25 13.51 8.13 o 14 14 0 2938.31 2304.16 40.04 o -14 16 0 1075.05 939.08 25.04 o -12 16 0 15169.50 13993.13 239.69 o -10 16 0 13139.73 11954.74 195.23 o -8 16 0 7291.96 7534.62 143.17 o -6 16 0 364.39 198.79 10.49 o -4 16 0 23993.22 24575.32 459.79 o -2 16 0 20035.61 21208.85 397.92 o 0 16 0 23528.21 21403.31 425.96 o 2 16 0 3085.40 3172.12 96.24 o 4 16 0 2667.40 2610.42 84.23 o 6 16 0 6140.95 6979.77 106.89 o 8 16 0 1147.64 804.68 18.12 o 10 16 0 4405.46 4251.92 60.90 o 12 16 0 51.77 32.92 8.58 o 14 16 0 41.83 10.65 10.03 o 16 16 0 2399.75 2557.03 61.13 o -16 18 0 11875.83 11968.19 226.02 o -14 18 0 5589.65 5897.74 132.61 o -12 18 0 486.68 450.94 16.36 o -10 18 0 8954.42 8509.28 142.01 o -8 18 0 256.46 297.17 15.74 o -6 18 0 12158.80 12684.28 198.37 o -4 18 0 13409.32 11265.21 152.36 o -2 18 0 1603.74 1086.76 21.43 o 0 18 0 60549.36 57963.45 790.81 o 2 18 0 145.45 78.95 8.34 o 4 18 0 6776.32 6662.12 111.05 o 6 18 0 13029.07 12685.92 192.50 o 8 18 0 1237.45 1189.37 21.11 o 10 18 0 1104.08 1038.06 20.42 o 12 18 0 2645.20 2687.10 43.43 o 14 18 0 286.70 275.90 17.48 o 16 18 0 27372.92 27931.20 491.69 o 18 18 0 11393.64 11935.05 254.80 o -18 20 0 272.65 344.20 14.53 o -16 20 0 1988.81 2060.67 47.11 o -14 20 0 606.94 581.81 20.24 o -12 20 0 2212.00 2313.77 59.20 o -10 20 0 9036.33 9004.05 150.49 o -8 20 0 14575.39 14365.43 235.78 o -6 20 0 122.82 67.16 10.62 o -4 20 0 591.04 385.81 15.23 o -2 20 0 7294.53 6292.98 101.45 o 0 20 0 2454.58 2800.73 42.92 o 2 20 0 2155.11 2002.07 34.29 o 4 20 0 3917.99 3515.68 61.39 o 6 20 0 894.36 884.62 19.27 o 8 20 0 39691.05 39681.55 555.52 o 10 20 0 5095.00 5186.72 79.71 o 12 20 0 116.00 150.26 11.07 o 14 20 0 1355.11 1393.42 45.71 o 16 20 0 3.42 8.28 11.34 o 18 20 0 2191.44 2085.96 56.80 o 20 20 0 1510.83 1527.46 36.66 o -20 22 0 1607.39 1733.52 36.90 o -18 22 0 13.22 22.46 10.70 o -16 22 0 2041.39 2092.78 44.28 o -14 22 0 1269.00 1294.83 33.46 o -12 22 0 410.28 493.97 18.48 o -10 22 0 7740.21 7710.28 169.12 o -8 22 0 573.67 507.62 17.39 o -6 22 0 2130.67 2467.53 57.14 o -4 22 0 1819.51 1677.68 35.56 o -2 22 0 412.39 540.09 20.20 o 0 22 0 21530.79 19865.09 293.82 o 2 22 0 487.17 450.62 13.73 o 4 22 0 119.24 127.24 13.05 o 6 22 0 3702.79 3844.28 59.21 o 8 22 0 3514.39 3002.79 46.56 o 10 22 0 8258.51 7636.35 119.67 o 12 22 0 65.87 59.78 10.27 o 14 22 0 362.81 356.18 14.62 o 16 22 0 2414.35 2477.62 64.59 o 18 22 0 551.81 444.01 16.63 o 20 22 0 1152.27 1093.61 30.86 o 22 22 0 1301.65 1258.27 37.76 o -22 24 0 6153.88 5367.80 301.34 o -20 24 0 13084.85 12945.00 305.75 o -18 24 0 7102.24 6908.80 138.09 o -16 24 0 3986.30 4132.02 84.79 o -14 24 0 3562.39 3875.20 80.33 o -12 24 0 4743.45 4947.42 101.51 o -10 24 0 5572.16 5952.27 121.12 o -8 24 0 498.20 536.15 18.51 o -6 24 0 1734.64 1667.37 39.45 o -4 24 0 5398.95 5623.99 105.12 o -2 24 0 34916.50 35367.46 621.89 o 0 24 0 21.01 34.03 13.95 o 2 24 0 10792.38 11717.17 191.99 o 4 24 0 22810.38 22458.86 342.21 o 6 24 0 7412.11 7006.03 118.16 o 8 24 0 2883.02 2726.27 49.08 o 10 24 0 3590.55 3602.63 71.14 o 12 24 0 44.89 23.54 8.15 o 14 24 0 1011.73 1061.78 36.58 o 16 24 0 3133.84 3037.80 80.13 o 18 24 0 352.29 315.26 12.31 o 20 24 0 3328.81 3300.45 81.56 o 22 24 0 1469.30 1364.50 40.18 o -18 26 0 10596.08 10427.90 281.22 o -16 26 0 409.74 504.68 19.20 o -14 26 0 17155.02 17722.46 404.93 o -12 26 0 615.39 640.73 18.36 o -10 26 0 6122.37 6221.53 117.94 o -8 26 0 1399.37 1416.32 31.90 o -6 26 0 4265.61 4510.78 92.68 o -4 26 0 4920.54 5132.40 126.42 o -2 26 0 23503.83 25269.08 468.48 o 0 26 0 967.38 1086.33 27.53 o 2 26 0 39132.90 38234.44 706.64 o 4 26 0 24143.79 23586.08 412.42 o 6 26 0 10747.92 10440.69 223.17 o 8 26 0 236.63 313.99 20.04 o 10 26 0 101.09 198.02 16.31 o 12 26 0 2149.06 2618.51 75.50 o 14 26 0 18911.29 19050.77 499.85 o 16 26 0 3495.24 3588.20 89.15 o 18 26 0 8149.97 7890.53 206.27 o -16 28 0 1236.64 1283.87 32.50 o -14 28 0 3781.40 3346.25 79.36 o -12 28 0 10066.78 9567.75 220.22 o -10 28 0 9600.78 9829.84 208.29 o -8 28 0 2440.06 2560.76 52.05 o -6 28 0 4626.97 4673.58 90.04 o -4 28 0 3582.46 3237.65 64.40 o -2 28 0 4312.83 4444.47 101.10 o 0 28 0 17.38 1.59 10.44 o 2 28 0 200.94 126.87 11.82 o 4 28 0 5394.18 5575.55 113.04 o 6 28 0 10553.65 11194.78 240.85 o 8 28 0 2324.99 2234.71 50.52 o 10 28 0 11175.86 10686.49 225.47 o 12 28 0 9899.80 9881.68 216.07 o 14 28 0 1370.75 1288.28 33.07 o 16 28 0 580.55 533.89 27.50 o -12 30 0 14487.32 13134.57 716.41 o -10 30 0 1079.83 1143.91 39.32 o -8 30 0 4596.34 4060.28 82.16 o -6 30 0 2.89 6.59 5.44 o -4 30 0 354.37 371.28 13.43 o -2 30 0 656.93 745.39 25.01 o 0 30 0 548.65 685.91 21.16 o 2 30 0 31.14 48.43 12.20 o 4 30 0 1208.75 1358.86 38.29 o 6 30 0 4.38 9.30 11.10 o 8 30 0 126.45 124.46 13.22 o 10 30 0 579.55 536.15 26.20 o 12 30 0 2796.39 2556.01 58.83 o -6 32 0 1209.15 874.95 49.90 o -4 32 0 247.73 159.19 11.76 o -2 32 0 176.83 174.65 12.30 o 0 32 0 6528.55 6420.79 170.36 o 2 32 0 4656.67 4164.39 167.06 o 4 32 0 490.21 419.72 22.91 o 6 32 0 566.22 520.01 40.03 o 0 1 1 18235.34 18774.69 243.97 o -1 2 1 1731.57 1865.44 25.09 o 1 2 1 37012.42 33589.58 449.18 o -2 3 1 23415.55 23812.83 302.29 o 0 3 1 9473.30 9698.75 120.93 o 2 3 1 41675.82 41269.99 521.28 o -3 4 1 553.64 686.10 14.02 o -1 4 1 10246.12 10641.05 134.02 o 1 4 1 2850.79 2638.70 34.44 o 3 4 1 16106.31 16036.81 194.62 o -4 5 1 16791.55 17602.46 225.19 o -2 5 1 326.13 245.58 8.42 o 0 5 1 7206.37 7160.27 90.46 o 2 5 1 89465.86 87968.05 1059.36 o 4 5 1 2824.69 2842.83 39.28 o -5 6 1 1399.39 1564.25 27.80 o -3 6 1 11.13 40.05 7.96 o -1 6 1 375.31 438.45 11.62 o 1 6 1 22958.99 24787.84 314.91 o 3 6 1 86527.75 86368.09 1092.27 o 5 6 1 67794.23 64981.63 802.81 o -6 7 1 7408.24 8075.56 109.34 o -4 7 1 6254.28 5732.87 76.55 o -2 7 1 11096.11 10915.64 141.37 o 0 7 1 319.17 388.81 12.06 o 2 7 1 395166.16 367784.09 4537.22 o 4 7 1 27809.99 30353.04 366.85 o 6 7 1 4881.43 5136.88 69.52 o -7 8 1 463.27 424.65 13.36 o -5 8 1 178.17 250.67 10.48 o -3 8 1 21392.72 21154.90 270.81 o -1 8 1 6068.38 5831.75 79.97 o 1 8 1 64497.24 65197.64 826.06 o 3 8 1 193120.86 191990.80 2374.56 o 5 8 1 19045.03 17552.04 231.35 o 7 8 1 1851.67 1956.17 31.38 o -8 9 1 241.85 257.35 12.22 o -6 9 1 281.40 279.81 11.61 o -4 9 1 26495.16 26362.23 336.59 o -2 9 1 20173.81 18308.72 235.09 o 0 9 1 9257.17 9410.67 126.72 o 2 9 1 55857.66 57941.49 752.98 o 4 9 1 9949.54 9288.98 121.60 o 6 9 1 6137.26 6290.81 84.55 o 8 9 1 46.09 83.54 10.47 o -9 10 1 11704.25 11971.72 171.14 o -7 10 1 117.99 65.44 10.36 o -5 10 1 40540.54 38240.10 487.18 o -3 10 1 78252.27 80412.56 1049.37 o -1 10 1 2691.02 2916.54 44.21 o 1 10 1 4381.50 4238.35 62.73 o 3 10 1 4593.09 4675.25 66.46 o 5 10 1 323.56 331.37 12.79 o 7 10 1 645.70 477.09 15.31 o 9 10 1 539.98 534.22 16.75 o -10 11 1 96.86 74.02 12.67 o -8 11 1 6298.15 6488.04 96.34 o -6 11 1 11362.96 10693.64 140.57 o -4 11 1 381.75 424.32 14.05 o -2 11 1 56855.28 57028.02 724.11 o 0 11 1 2825.84 2682.42 41.92 o 2 11 1 1274.26 1485.07 30.45 o 4 11 1 325.35 388.86 13.72 o 6 11 1 4160.40 4564.82 65.82 o 8 11 1 14084.42 14194.96 201.73 o 10 11 1 3119.63 3127.15 51.61 o -11 12 1 4062.36 4771.78 62.46 o -9 12 1 7222.60 7836.17 127.84 o -7 12 1 6653.33 7626.33 119.72 o -5 12 1 7.66 24.94 9.80 o -3 12 1 2057.46 2273.89 37.53 o -1 12 1 220.65 189.51 11.98 o 1 12 1 330.21 428.80 15.81 o 3 12 1 8132.28 7631.01 115.51 o 5 12 1 2441.32 3511.58 58.07 o 7 12 1 6298.23 7321.56 104.51 o 9 12 1 1562.17 1541.12 31.54 o 11 12 1 729.03 738.08 19.45 o -12 13 1 834.70 648.51 11.00 o -10 13 1 18258.07 17379.98 206.40 o -8 13 1 3788.18 3690.94 69.38 o -6 13 1 763.43 742.14 22.69 o -4 13 1 31355.87 32301.99 450.08 o -2 13 1 3908.03 4269.90 64.41 o 0 13 1 6484.16 6950.11 102.77 o 2 13 1 5595.53 5480.30 91.88 o 4 13 1 31910.09 33557.21 520.28 o 6 13 1 44176.48 44809.65 643.61 o 8 13 1 29906.60 28685.18 415.11 o 10 13 1 115.58 63.61 7.16 o 12 13 1 16729.85 15913.38 155.34 o -13 14 1 8248.29 8457.87 83.14 o -11 14 1 4951.39 5126.66 50.91 o -9 14 1 863.89 718.70 12.06 o -7 14 1 2648.70 2606.22 52.68 o -5 14 1 122.85 89.50 14.57 o -3 14 1 20959.41 22209.19 312.07 o -1 14 1 633.18 659.92 18.95 o 1 14 1 9861.10 10201.39 152.37 o 3 14 1 12773.37 13443.40 205.72 o 5 14 1 3969.84 3961.94 68.28 o 7 14 1 29329.88 32544.37 470.46 o 9 14 1 329.89 284.26 9.04 o 11 14 1 1013.94 913.66 13.09 o 13 14 1 2259.98 1910.76 21.90 o -14 15 1 1763.67 1679.92 20.69 o -12 15 1 4972.61 4942.25 50.37 o -10 15 1 165.35 94.62 5.85 o -8 15 1 840.14 803.16 13.20 o -6 15 1 767.15 920.47 23.69 o -4 15 1 73.01 21.12 12.35 o -2 15 1 36650.68 37039.38 551.27 o 0 15 1 3551.10 3299.77 54.60 o 2 15 1 9866.67 9990.97 150.05 o 4 15 1 12418.76 12083.72 186.95 o 6 15 1 11558.69 11122.05 137.17 o 8 15 1 3.76 19.32 5.80 o 10 15 1 29.77 2.46 5.51 o 12 15 1 1613.71 1333.53 17.16 o 14 15 1 1026.01 817.91 13.59 o -15 16 1 631.96 697.49 17.45 o -13 16 1 7619.29 7050.50 72.23 o -11 16 1 24124.45 22376.64 207.75 o -9 16 1 16353.01 16879.47 162.35 o -7 16 1 16945.48 16459.13 163.90 o -5 16 1 3378.48 3539.96 38.97 o -3 16 1 1825.93 1879.81 30.68 o -1 16 1 995.44 1139.95 30.16 o 1 16 1 117145.61 125264.49 1842.33 o 3 16 1 1063.63 868.74 16.53 o 5 16 1 12458.30 12128.62 136.22 o 7 16 1 2166.30 1931.22 22.18 o 9 16 1 9652.87 8825.61 87.82 o 11 16 1 978.48 953.85 14.20 o 13 16 1 1679.83 1674.44 22.14 o 15 16 1 3078.10 3044.71 37.58 o -16 17 1 342.29 318.17 9.51 o -14 17 1 384.80 379.31 9.59 o -12 17 1 790.04 757.14 12.57 o -10 17 1 895.48 688.53 11.62 o -8 17 1 1213.86 1149.91 16.32 o -6 17 1 747.67 943.59 13.07 o -4 17 1 2217.69 2612.92 28.39 o -2 17 1 2010.54 1600.40 18.88 o 0 17 1 11567.75 10912.64 112.32 o 2 17 1 5700.22 6006.89 65.26 o 4 17 1 1003.43 1081.63 18.98 o 6 17 1 7811.03 7273.24 71.43 o 8 17 1 699.40 535.04 9.92 o 10 17 1 1463.32 1377.01 18.07 o 12 17 1 2253.43 2459.45 29.71 o 14 17 1 2033.90 2283.14 32.58 o 16 17 1 1728.82 1690.24 26.80 o -17 18 1 5588.02 5914.00 79.90 o -15 18 1 85.83 56.19 7.13 o -13 18 1 518.51 443.44 11.17 o -11 18 1 5695.43 5387.39 56.11 o -9 18 1 110.39 88.54 6.14 o -7 18 1 15880.50 15742.31 154.84 o -5 18 1 10988.75 10248.78 95.48 o -3 18 1 20133.57 19199.87 175.82 o -1 18 1 17266.64 17336.00 161.67 o 1 18 1 3117.51 2894.69 31.61 o 3 18 1 884.96 829.62 17.68 o 5 18 1 1924.38 1606.72 21.96 o 7 18 1 9.21 28.42 5.84 o 9 18 1 1910.08 1884.42 24.13 o 11 18 1 11756.08 11271.83 118.31 o 13 18 1 1578.83 1470.73 19.78 o 15 18 1 23001.96 23456.95 281.23 o 17 18 1 4354.72 4524.37 58.15 o -18 19 1 23.17 19.55 8.49 o -16 19 1 7922.50 8258.15 108.95 o -14 19 1 274.22 296.89 8.77 o -12 19 1 3364.77 3263.73 38.41 o -10 19 1 10214.72 10392.90 105.86 o -8 19 1 128.18 198.23 7.55 o -6 19 1 898.13 798.87 13.00 o -4 19 1 4988.18 4690.62 46.03 o -2 19 1 6.81 6.82 6.39 o 0 19 1 3513.98 3454.47 36.49 o 2 19 1 6247.34 5457.87 56.33 o 4 19 1 5150.63 5226.39 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