#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/73/2017350.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_2017350_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 27.1736 _cell_length_b 27.1736 _cell_length_c 6.9253 _exptl_crystal_F_000 2600.00 _reflns_d_resolution_high 0.7703 _[local]_cod_data_source_file mx3019IIasup3.hkl _[local]_cod_data_source_block IIa #BEGIN Tags that were not found in dictionaries: _shelx_title ' k07386 - I4(1)/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 607.22 _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 12893.01 10296.15 302.36 o 2 2 0 4561.71 4233.04 95.48 o -2 4 0 479.75 477.41 31.83 o 0 4 0 1293.10 779.77 31.83 o 2 4 0 7389.75 8147.81 159.14 o 4 4 0 2711.12 3055.43 95.48 o -4 6 0 12447.73 12460.42 286.45 o -2 6 0 8154.89 7622.66 175.05 o 0 6 0 683.95 700.20 47.74 o 2 6 0 111012.02 113957.90 2832.64 o 4 6 0 172072.23 174716.36 3421.44 o 6 6 0 29252.25 26512.20 493.32 o -6 8 0 6732.60 6445.04 190.96 o -4 8 0 57095.82 56254.88 1129.87 o -2 8 0 129739.91 134979.89 2593.93 o 0 8 0 85355.27 90517.05 1845.99 o 2 8 0 69586.87 66503.29 1527.71 o 4 8 0 13869.50 14083.61 334.19 o 6 8 0 75.98 31.83 47.74 o 8 8 0 139.32 111.40 47.74 o -8 10 0 285.06 222.79 63.65 o -6 10 0 40454.75 38336.07 763.86 o -4 10 0 9979.81 9802.83 238.71 o -2 10 0 35004.18 33546.05 652.46 o 0 10 0 25748.66 25652.86 556.98 o 2 10 0 10.79 0.00 47.74 o 4 10 0 54083.48 56891.43 1241.27 o 6 10 0 23296.83 24936.75 636.55 o 8 10 0 67.30 95.48 79.57 o 10 10 0 31588.66 34357.65 763.86 o -10 12 0 5057.23 4201.21 175.05 o -8 12 0 2702.07 2434.79 127.31 o -6 12 0 12642.95 12683.21 318.27 o -4 12 0 17027.49 16852.59 381.93 o -2 12 0 4977.06 5840.32 190.96 o 0 12 0 14882.53 17043.56 397.84 o 2 12 0 171.51 127.31 79.57 o 4 12 0 35049.39 38129.19 843.43 o 6 12 0 1816.35 1416.32 111.40 o 8 12 0 1564.31 1527.71 143.22 o 10 12 0 14001.61 13399.32 493.32 o 12 12 0 56979.02 64784.62 1607.28 o -12 14 0 16141.92 16422.92 461.50 o -10 14 0 65574.45 67187.59 1670.94 o -8 14 0 10315.88 10741.74 381.93 o -6 14 0 1443.98 1241.27 95.48 o -4 14 0 4618.02 4853.67 159.14 o -2 14 0 1096.41 1670.94 111.40 o 0 14 0 16479.01 18730.41 429.67 o 2 14 0 6.87 15.91 79.57 o 4 14 0 9587.84 8832.10 270.53 o 6 14 0 20711.99 22135.94 636.55 o 8 14 0 125184.55 131017.38 3676.06 o 10 14 0 1257.61 1320.84 190.96 o 12 14 0 0.49 47.74 95.48 o 14 14 0 1454.75 1098.04 175.05 o -14 16 0 384.87 334.19 159.14 o -12 16 0 12622.05 13319.75 429.67 o -10 16 0 14049.85 14815.64 493.32 o -8 16 0 5772.59 6063.11 254.62 o -6 16 0 750.43 700.20 79.57 o -4 16 0 18685.21 20035.33 525.15 o -2 16 0 22224.02 25159.54 604.72 o 0 16 0 24685.26 23345.38 620.63 o 2 16 0 910.41 779.77 95.48 o 4 16 0 344.30 270.53 111.40 o 6 16 0 10524.59 12444.50 445.58 o 8 16 0 2659.43 2100.61 190.96 o 10 16 0 3121.43 2562.10 238.71 o 12 16 0 8.76 -31.83 143.22 o 14 16 0 61.37 31.83 143.22 o 16 16 0 2014.46 1925.56 238.71 o -16 18 0 12044.83 12078.49 493.32 o -14 18 0 4069.43 4599.06 286.45 o -12 18 0 761.43 572.89 159.14 o -10 18 0 9953.39 10232.50 461.50 o -8 18 0 12.83 -47.74 79.57 o -6 18 0 10977.57 11521.51 350.10 o -4 18 0 12338.09 12364.93 366.01 o -2 18 0 893.19 684.29 111.40 o 0 18 0 58192.01 59326.22 1432.23 o 2 18 0 519.52 206.88 95.48 o 4 18 0 2701.28 3055.43 254.62 o 6 18 0 6606.00 6906.54 350.10 o 8 18 0 2905.16 2450.71 238.71 o 10 18 0 338.56 366.01 206.88 o 12 18 0 1696.06 1479.97 190.96 o 14 18 0 316.01 63.65 175.05 o 16 18 0 26680.08 29774.51 1336.75 o 18 18 0 8545.45 8895.75 461.50 o -18 20 0 493.87 79.57 206.88 o -16 20 0 2062.34 1909.64 190.96 o -14 20 0 1891.09 1623.20 190.96 o -12 20 0 698.36 732.03 159.14 o -10 20 0 5189.79 5442.48 318.27 o -8 20 0 16234.33 17807.41 556.98 o -6 20 0 230.43 159.14 95.48 o -4 20 0 112.40 143.22 95.48 o -2 20 0 4963.71 4790.02 238.71 o 0 20 0 2792.98 2928.12 222.79 o 2 20 0 1707.55 1925.56 286.45 o 4 20 0 4668.14 4853.67 286.45 o 6 20 0 104.16 31.83 175.05 o 8 20 0 30887.60 34294.00 1241.27 o 10 20 0 6795.63 6508.70 461.50 o 12 20 0 0.61 127.31 159.14 o 14 20 0 673.07 493.32 190.96 o 16 20 0 183.50 -79.57 175.05 o 18 20 0 586.14 493.32 190.96 o 20 20 0 394.24 636.55 190.96 o -20 22 0 2077.65 1575.45 381.93 o -18 22 0 78.69 190.96 318.27 o -16 22 0 952.97 954.82 175.05 o -14 22 0 2815.91 2944.03 238.71 o -12 22 0 2414.23 2530.28 222.79 o -10 22 0 12259.67 13335.67 572.89 o -8 22 0 1703.60 1464.06 270.53 o -6 22 0 1091.76 1161.70 143.22 o -4 22 0 1185.22 1320.84 143.22 o -2 22 0 751.00 556.98 111.40 o 0 22 0 19093.14 19955.76 732.03 o 2 22 0 418.61 159.14 127.31 o 4 22 0 264.96 143.22 159.14 o 6 22 0 2082.37 1877.81 318.27 o 8 22 0 4065.07 4153.47 381.93 o 10 22 0 8284.86 8720.70 525.15 o 12 22 0 280.98 206.88 222.79 o 14 22 0 41.64 79.57 222.79 o 16 22 0 844.24 684.29 238.71 o 18 22 0 6.27 366.01 222.79 o 20 22 0 2394.27 2068.78 286.45 o 22 22 0 977.15 1225.35 366.01 o -22 24 0 6408.90 6238.17 700.20 o -20 24 0 10503.44 11139.58 779.77 o -18 24 0 4755.14 6110.86 525.15 o -16 24 0 5150.89 5092.38 477.41 o -14 24 0 1650.36 1559.54 302.36 o -12 24 0 9906.99 9309.51 636.55 o -10 24 0 1363.72 1113.96 254.62 o -8 24 0 13.51 15.91 238.71 o -6 24 0 2305.03 2164.26 302.36 o -4 24 0 3851.09 4121.64 381.93 o -2 24 0 29202.50 33434.66 1368.58 o 0 24 0 34.81 206.88 206.88 o 2 24 0 9721.04 9643.69 541.07 o 4 24 0 20777.91 23297.63 1002.56 o 6 24 0 6025.25 5617.53 461.50 o 8 24 0 2066.84 1718.68 270.53 o 10 24 0 4279.10 4424.00 413.76 o 12 24 0 15.66 -31.83 206.88 o 14 24 0 304.10 206.88 159.14 o 16 24 0 5299.02 4455.83 381.93 o 18 24 0 790.55 922.99 318.27 o 20 24 0 1606.55 1320.84 413.76 o 22 24 0 913.79 445.58 302.36 o 24 24 0 1368.18 1145.79 461.50 o -22 26 0 6.03 31.83 445.58 o -20 26 0 20771.34 27228.32 1814.16 o -18 26 0 9313.00 11219.15 875.25 o -16 26 0 479.61 222.79 254.62 o -14 26 0 11668.58 14608.76 684.29 o -12 26 0 1895.15 1973.30 461.50 o -10 26 0 2148.51 1893.73 397.84 o -8 26 0 458.44 -47.74 270.53 o -6 26 0 5265.16 5728.93 413.76 o -4 26 0 5477.13 6142.68 461.50 o -2 26 0 20023.09 23011.19 1050.30 o 0 26 0 751.45 525.15 238.71 o 2 26 0 35951.45 40293.45 1830.07 o 4 26 0 22005.38 22756.57 1225.35 o 6 26 0 7058.04 6699.66 572.89 o 8 26 0 739.04 1416.32 381.93 o 10 26 0 322.12 111.40 270.53 o 12 26 0 1455.04 1702.76 254.62 o 14 26 0 16575.85 18937.29 891.17 o 16 26 0 1945.22 1639.11 302.36 o 18 26 0 5501.95 6222.25 493.32 o 20 26 0 5302.91 5999.46 668.37 o 22 26 0 2763.86 2880.38 556.98 o -20 28 0 6232.76 5935.80 604.72 o -18 28 0 3972.70 3103.17 525.15 o -16 28 0 1021.15 1050.30 381.93 o -14 28 0 2290.97 2402.97 366.01 o -12 28 0 7797.99 7320.30 668.37 o -10 28 0 10679.17 11887.52 795.68 o -8 28 0 3059.71 2164.26 445.58 o -6 28 0 3320.64 3867.03 572.89 o -4 28 0 3437.96 3421.44 461.50 o -2 28 0 2327.27 1432.23 350.10 o 0 28 0 182.39 -63.65 254.62 o 2 28 0 447.31 63.65 270.53 o 4 28 0 4951.06 6747.40 556.98 o 6 28 0 9737.45 10757.65 779.77 o 8 28 0 1285.49 763.86 318.27 o 10 28 0 7493.13 8211.46 636.55 o 12 28 0 11245.62 11792.04 763.86 o 14 28 0 1671.66 922.99 334.19 o 16 28 0 369.30 302.36 318.27 o 18 28 0 180.41 -95.48 318.27 o 20 28 0 892.93 477.41 922.99 o -18 30 0 1023.67 493.32 445.58 o -16 30 0 2.42 190.96 366.01 o -14 30 0 4786.56 5028.72 493.32 o -12 30 0 14105.26 19462.44 1320.84 o -10 30 0 1011.57 652.46 366.01 o -8 30 0 3136.66 3310.05 525.15 o -6 30 0 33.58 -238.71 413.76 o -4 30 0 306.13 206.88 302.36 o -2 30 0 1244.44 1623.20 350.10 o 0 30 0 6.18 31.83 302.36 o 2 30 0 121.35 -159.14 270.53 o 4 30 0 677.44 588.81 334.19 o 6 30 0 2.02 -31.83 334.19 o 8 30 0 1.58 -222.79 334.19 o 10 30 0 1166.48 1241.27 397.84 o 12 30 0 1890.68 1973.30 541.07 o 14 30 0 2921.13 3835.20 541.07 o 16 30 0 1182.12 1320.84 509.24 o 18 30 0 1315.08 1543.63 779.77 o -14 32 0 335.39 -397.84 413.76 o -12 32 0 4821.91 4121.64 700.20 o -10 32 0 6140.67 6858.80 763.86 o -8 32 0 753.24 477.41 461.50 o -6 32 0 996.98 859.34 541.07 o -4 32 0 367.79 190.96 381.93 o -2 32 0 334.06 509.24 413.76 o 0 32 0 3544.13 3039.51 493.32 o 2 32 0 2849.47 2291.57 509.24 o 4 32 0 307.61 270.53 429.67 o 6 32 0 496.19 954.82 397.84 o 8 32 0 3584.99 4169.39 556.98 o 10 32 0 51.41 47.74 493.32 o 12 32 0 740.58 350.10 397.84 o 14 32 0 115.43 -477.41 477.41 o -8 34 0 126.50 286.45 445.58 o -6 34 0 2611.82 2148.35 572.89 o -4 34 0 1457.01 2036.95 620.63 o -2 34 0 2131.28 572.89 493.32 o 0 34 0 6613.04 7288.47 859.34 o 2 34 0 0.96 143.22 334.19 o 4 34 0 1.73 -222.79 429.67 o 6 34 0 954.92 1129.87 509.24 o 8 34 0 726.21 795.68 525.15 o 0 1 1 12168.33 12366.96 144.99 o -1 2 1 778.77 677.17 23.87 o 1 2 1 44108.07 42061.23 551.38 o -2 3 1 18800.14 18976.40 314.47 o 0 3 1 7530.57 6976.48 99.41 o 2 3 1 38180.75 37055.68 534.41 o -3 4 1 526.00 631.03 38.19 o -1 4 1 8673.34 9128.63 129.04 o 1 4 1 4175.37 4020.11 87.53 o 3 4 1 12310.24 12324.90 270.53 o -4 5 1 11833.69 13362.47 318.27 o -2 5 1 674.20 530.15 26.48 o 0 5 1 7208.91 6604.22 101.27 o 2 5 1 92938.98 93474.58 1237.18 o 4 5 1 4015.31 4432.66 101.27 o -5 6 1 828.38 881.53 49.71 o -3 6 1 0.74 -15.91 26.48 o -1 6 1 309.62 393.94 39.78 o 1 6 1 21132.99 23433.97 324.01 o 3 6 1 75812.02 76863.10 1057.57 o 5 6 1 74575.65 73738.23 1155.51 o -6 7 1 11678.05 11376.55 216.85 o -4 7 1 9958.16 8623.19 162.87 o -2 7 1 7627.20 7917.45 135.03 o 0 7 1 283.98 263.57 47.74 o 2 7 1 368712.59 356462.94 8848.03 o 4 7 1 20322.81 20265.83 477.41 o 6 7 1 2581.19 2350.73 72.50 o -7 8 1 312.55 207.26 38.19 o -5 8 1 179.57 190.56 38.19 o -3 8 1 18311.14 18537.60 255.89 o -1 8 1 4603.68 5055.21 106.46 o 1 8 1 67067.80 67282.95 930.72 o 3 8 1 196423.38 196941.23 2748.36 o 5 8 1 14560.02 13429.00 429.67 o 7 8 1 3974.79 3712.78 159.14 o -8 9 1 1720.62 1668.97 83.83 o -6 9 1 135.60 95.48 38.19 o -4 9 1 18898.79 20592.51 337.58 o -2 9 1 15507.74 15380.78 258.81 o 0 9 1 7610.73 6594.92 133.63 o 2 9 1 63420.25 69077.87 930.72 o 4 9 1 13042.69 13298.04 219.21 o 6 9 1 7726.28 8736.22 167.71 o 8 9 1 8.81 56.83 38.19 o -9 10 1 10465.88 10890.24 221.70 o -7 10 1 45.68 26.52 31.83 o -5 10 1 34138.39 33752.78 523.15 o -3 10 1 84006.87 86808.32 1710.72 o -1 10 1 4817.52 4797.63 190.96 o 1 10 1 2612.23 2816.81 78.77 o 3 10 1 6148.92 5617.80 122.25 o 5 10 1 1310.84 1178.13 61.13 o 7 10 1 11.38 44.20 49.71 o 9 10 1 1669.13 1770.00 79.57 o -10 11 1 200.89 79.57 79.57 o -8 11 1 3077.33 2880.01 95.15 o -6 11 1 6189.89 5989.35 175.05 o -4 11 1 1519.87 1250.35 72.50 o -2 11 1 59667.73 59211.38 867.68 o 0 11 1 3601.52 3995.49 99.41 o 2 11 1 313.15 223.89 38.19 o 4 11 1 1.19 -1.99 40.94 o 6 11 1 5789.48 6389.90 151.60 o 8 11 1 9609.04 9657.83 183.38 o 10 11 1 5238.46 4758.71 149.12 o -11 12 1 6071.45 7110.70 254.62 o -9 12 1 7832.05 7965.49 187.36 o -7 12 1 5441.49 6101.86 151.60 o -5 12 1 173.31 139.24 28.47 o -3 12 1 903.56 961.63 72.50 o -1 12 1 44.70 71.61 56.26 o 1 12 1 1315.18 1213.63 127.31 o 3 12 1 4752.19 4735.25 117.75 o 5 12 1 854.68 1288.34 72.50 o 7 12 1 9451.20 10454.11 421.71 o 9 12 1 882.18 709.24 79.57 o 11 12 1 443.31 338.00 61.13 o -12 13 1 734.12 650.73 83.83 o -10 13 1 15789.94 15445.86 321.12 o -8 13 1 4774.30 5156.45 144.99 o -6 13 1 1779.54 1685.89 76.39 o -4 13 1 25743.16 26772.43 883.21 o -2 13 1 3941.35 4229.65 159.14 o 0 13 1 6405.83 6970.56 134.95 o 2 13 1 5900.67 6349.92 146.28 o 4 13 1 27371.68 27671.02 541.07 o 6 13 1 38911.52 39454.07 635.10 o 8 13 1 32491.36 30952.37 602.66 o 10 13 1 26.72 0.00 56.26 o 12 13 1 10243.49 11224.50 267.26 o -13 14 1 13154.49 13350.59 308.07 o -11 14 1 7584.72 7975.57 229.16 o -9 14 1 242.42 276.68 64.75 o -7 14 1 2527.16 2689.41 112.53 o -5 14 1 1.00 -67.52 67.52 o -3 14 1 17297.60 18344.22 347.94 o -1 14 1 1167.77 809.79 83.83 o 1 14 1 6168.12 6689.79 167.71 o 3 14 1 18107.71 19382.65 325.75 o 5 14 1 1576.20 1317.10 87.93 o 7 14 1 37131.23 42912.95 769.27 o 9 14 1 4.09 -39.78 67.52 o 11 14 1 1065.54 953.16 95.48 o 13 14 1 1695.33 1460.01 106.46 o -14 15 1 2118.61 1724.89 129.04 o -12 15 1 4186.95 4260.10 162.87 o -10 15 1 174.33 188.52 67.47 o -8 15 1 915.51 921.49 87.93 o -6 15 1 466.18 366.01 87.53 o -4 15 1 40.82 -30.50 64.75 o -2 15 1 37648.33 39607.27 978.69 o 0 15 1 2451.95 2257.39 149.12 o 2 15 1 8199.08 8313.27 206.13 o 4 15 1 12716.68 13555.34 303.16 o 6 15 1 11076.83 11112.15 255.89 o 8 15 1 11.03 -55.70 67.52 o 10 15 1 54.23 80.79 72.50 o 12 15 1 294.13 230.75 90.02 o 14 15 1 43.71 47.74 95.48 o -15 16 1 1738.62 1434.05 129.04 o -13 16 1 3898.00 3982.65 164.34 o -11 16 1 17639.20 18829.03 431.97 o -9 16 1 17657.43 18580.26 450.65 o -7 16 1 14805.78 16410.28 335.34 o -5 16 1 2889.22 2868.60 183.01 o -3 16 1 1136.14 923.27 112.53 o -1 16 1 584.73 565.63 95.15 o 1 16 1 123791.54 135789.00 2320.63 o 3 16 1 20.36 41.95 55.27 o 5 16 1 6053.14 5938.78 194.76 o 7 16 1 4854.29 4802.41 179.36 o 9 16 1 5337.86 5365.55 302.36 o 11 16 1 1249.25 1221.61 112.53 o 13 16 1 1195.42 1162.57 123.78 o 15 16 1 2649.14 2957.56 171.98 o -16 17 1 171.41 68.34 95.15 o -14 17 1 220.98 86.64 99.41 o -12 17 1 467.98 491.72 83.83 o -10 17 1 915.26 678.65 76.39 o -8 17 1 609.76 485.47 59.82 o -6 17 1 1125.33 971.20 214.83 o -4 17 1 3118.04 3588.84 294.40 o -2 17 1 760.17 565.94 112.53 o 0 17 1 7616.81 7494.02 342.14 o 2 17 1 6654.15 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