#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/73/2017349.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_2017349_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 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 90.856 _cell_angle_gamma 90.000 _cell_length_a 4.1960 _cell_length_b 10.6058 _cell_length_c 13.0059 _exptl_crystal_F_000 296.00 _reflns_d_resolution_high 0.7703 _[local]_cod_data_source_file mx3019Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' k09011 - P 21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 91.58 _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 0 581.14 602.19 11.35 o 4 0 0 487.20 480.39 18.58 o 1 1 0 904.40 889.09 11.75 o 2 1 0 559.01 551.07 7.73 o 3 1 0 3.09 3.23 0.69 o 4 1 0 444.94 460.38 10.64 o 5 1 0 15.42 7.92 4.44 o 0 2 0 2018.19 1819.82 64.64 o 1 2 0 5837.14 5526.47 267.34 o 2 2 0 1363.66 1468.25 19.75 o 3 2 0 15.44 12.08 0.88 o 4 2 0 64.99 62.02 3.02 o 5 2 0 494.56 539.91 19.81 o 1 3 0 323.20 365.44 4.96 o 2 3 0 10.90 6.02 0.44 o 3 3 0 95.94 82.79 2.70 o 4 3 0 149.78 152.02 5.10 o 5 3 0 0.53 2.58 3.34 o 0 4 0 352.67 343.20 8.26 o 1 4 0 0.86 0.45 0.83 o 2 4 0 371.75 377.30 6.82 o 3 4 0 123.55 119.50 2.89 o 4 4 0 91.02 84.07 3.87 o 5 4 0 100.02 90.24 7.21 o 1 5 0 275.14 233.85 3.47 o 2 5 0 668.52 694.52 10.94 o 3 5 0 41.15 36.38 1.59 o 4 5 0 162.13 157.88 5.68 o 5 5 0 10.14 10.94 4.20 o 0 6 0 40.48 31.68 1.53 o 1 6 0 549.35 582.19 14.97 o 2 6 0 5.15 4.49 1.34 o 3 6 0 350.73 361.29 13.42 o 4 6 0 2.75 3.83 2.03 o 1 7 0 687.59 667.69 13.16 o 2 7 0 34.74 33.24 1.83 o 3 7 0 193.64 187.14 14.76 o 4 7 0 29.90 24.83 2.93 o 0 8 0 1035.76 1064.94 24.76 o 1 8 0 1.74 1.34 0.84 o 2 8 0 107.93 93.47 9.50 o 3 8 0 45.89 48.18 3.61 o 4 8 0 84.93 70.80 4.74 o 1 9 0 0.81 -0.17 0.84 o 2 9 0 5.40 5.26 3.61 o 3 9 0 12.81 11.30 4.64 o 4 9 0 156.15 150.35 18.48 o 0 10 0 304.45 304.35 12.86 o 1 10 0 1.26 2.68 2.48 o 2 10 0 67.55 62.55 4.13 o 3 10 0 17.92 14.24 3.92 o 1 11 0 14.65 7.02 2.68 o 2 11 0 69.24 76.59 4.95 o 3 11 0 41.13 44.39 5.57 o 0 12 0 583.11 594.56 39.22 o 1 12 0 97.61 92.07 6.81 o 2 12 0 150.91 151.94 8.46 o 1 13 0 58.70 58.42 5.99 o -5 0 1 0.01 5.99 6.40 o -3 0 1 533.75 565.24 15.28 o -1 0 1 1140.89 1056.57 23.95 o 1 0 1 2620.82 2450.89 54.29 o 3 0 1 328.37 333.20 8.05 o 5 0 1 5.38 7.64 4.34 o -5 1 1 158.46 164.12 10.74 o -4 1 1 105.39 109.11 3.64 o -3 1 1 27.11 19.63 1.09 o -2 1 1 61.68 58.62 1.23 o -1 1 1 1375.21 1393.64 17.49 o 0 1 1 1305.12 1242.00 16.32 o 1 1 1 1886.52 1845.10 25.54 o 2 1 1 91.52 83.82 1.38 o 3 1 1 1202.85 1212.49 21.43 o 4 1 1 81.05 79.07 3.82 o 5 1 1 30.15 31.52 4.08 o -5 2 1 6.38 4.72 3.66 o -4 2 1 134.52 131.16 4.60 o -3 2 1 3.24 1.01 0.64 o -2 2 1 190.18 174.10 3.20 o 0 2 1 565.74 513.50 7.44 o 1 2 1 1007.02 991.93 12.63 o 2 2 1 48.25 53.49 1.17 o 3 2 1 778.66 789.97 14.59 o 4 2 1 47.48 45.16 4.75 o 5 2 1 26.59 13.83 3.41 o -5 3 1 223.15 233.36 10.99 o -4 3 1 14.13 10.65 4.64 o -3 3 1 223.94 220.44 4.64 o -2 3 1 602.39 582.54 8.39 o -1 3 1 1511.80 1551.87 21.91 o 0 3 1 1792.22 1719.61 27.27 o 1 3 1 1102.76 1094.43 14.08 o 2 3 1 299.62 265.34 4.13 o 3 3 1 115.42 109.65 2.33 o 4 3 1 7.97 4.90 1.75 o 5 3 1 104.83 113.63 14.35 o -5 4 1 33.43 22.37 4.03 o -4 4 1 258.25 257.70 8.21 o -3 4 1 220.54 229.88 6.92 o -2 4 1 5308.13 5471.25 109.32 o -1 4 1 284.77 292.54 4.31 o 0 4 1 39.05 32.23 1.24 o 1 4 1 767.88 800.85 11.35 o 2 4 1 184.56 214.05 3.35 o 3 4 1 5.53 4.10 1.03 o 4 4 1 757.72 795.52 19.28 o 5 4 1 49.57 41.73 4.37 o -5 5 1 2.36 2.29 3.24 o -4 5 1 112.55 112.14 8.57 o -3 5 1 4.75 4.17 0.73 o -2 5 1 30.29 37.23 1.23 o -1 5 1 59.34 64.04 1.38 o 0 5 1 2033.20 1995.87 31.74 o 1 5 1 0.78 1.20 0.34 o 2 5 1 410.80 401.91 6.32 o 3 5 1 0.71 -0.21 0.73 o 4 5 1 123.09 123.09 5.16 o 5 5 1 0.35 -2.25 4.20 o -4 6 1 168.62 169.40 5.69 o -3 6 1 165.02 178.96 4.81 o -2 6 1 104.53 99.54 2.84 o -1 6 1 227.93 235.26 4.09 o 0 6 1 7.86 8.92 0.62 o 1 6 1 0.19 1.33 0.52 o 2 6 1 150.24 137.85 3.22 o 3 6 1 627.92 608.66 14.08 o 4 6 1 337.39 361.88 12.09 o -4 7 1 8.65 7.60 2.58 o -3 7 1 203.05 194.88 5.25 o -2 7 1 61.52 61.76 3.10 o -1 7 1 112.43 111.11 2.67 o 0 7 1 98.48 86.44 2.06 o 1 7 1 30.87 25.58 2.99 o 2 7 1 34.92 29.32 1.56 o 3 7 1 1.67 0.83 1.25 o 4 7 1 2.55 2.09 2.73 o -4 8 1 176.55 182.08 9.50 o -3 8 1 64.66 62.60 3.91 o -2 8 1 268.18 279.45 9.65 o -1 8 1 485.63 483.16 9.97 o 0 8 1 4.26 3.16 0.74 o 1 8 1 8.54 5.93 0.72 o 2 8 1 188.12 182.05 6.50 o 3 8 1 42.43 38.10 2.43 o 4 8 1 74.89 72.20 6.01 o -4 9 1 123.64 122.49 8.12 o -3 9 1 94.48 103.33 8.15 o -2 9 1 56.17 50.78 3.51 o -1 9 1 15.12 17.74 1.65 o 0 9 1 35.19 33.99 2.58 o 1 9 1 24.00 21.79 2.17 o 2 9 1 424.36 428.85 11.53 o 3 9 1 29.75 30.24 3.92 o 4 9 1 4.84 0.34 4.06 o -3 10 1 36.97 38.40 4.54 o -2 10 1 11.21 9.50 2.48 o -1 10 1 740.26 775.19 25.19 o 0 10 1 611.58 651.59 18.50 o 1 10 1 516.96 537.61 15.31 o 2 10 1 8.03 9.29 2.48 o 3 10 1 296.40 286.13 15.07 o -3 11 1 98.21 107.14 7.84 o -2 11 1 5.09 0.83 2.68 o -1 11 1 19.80 20.02 2.89 o 0 11 1 0.66 0.21 3.30 o 1 11 1 37.87 29.73 4.13 o 2 11 1 16.73 13.01 2.89 o 3 11 1 207.72 230.60 13.63 o -2 12 1 3.66 2.06 3.10 o -1 12 1 62.83 60.07 5.78 o 0 12 1 6.02 -1.24 3.92 o 1 12 1 560.57 607.15 35.71 o 2 12 1 4.00 4.95 3.72 o -1 13 1 22.79 14.04 4.13 o 0 13 1 8.74 7.02 5.16 o 1 13 1 270.07 254.13 15.69 o -4 0 2 109.47 99.71 4.75 o -2 0 2 1009.02 988.24 20.64 o 0 0 2 98.60 96.20 1.86 o 2 0 2 1841.26 1825.99 40.26 o 4 0 2 31.86 25.39 2.27 o -5 1 2 1.80 0.32 2.67 o -4 1 2 51.53 53.35 3.20 o -3 1 2 28.70 23.76 1.37 o -2 1 2 1112.97 1061.60 14.16 o -1 1 2 1920.85 1834.25 21.46 o 0 1 2 1380.93 1268.75 15.69 o 1 1 2 12.96 15.76 0.50 o 2 1 2 129.78 116.42 2.11 o 3 1 2 401.78 425.11 9.19 o 4 1 2 283.77 305.43 12.39 o 5 1 2 37.80 33.18 5.16 o -5 2 2 11.36 8.34 7.43 o -4 2 2 54.37 53.80 2.73 o -3 2 2 422.15 422.82 8.02 o -2 2 2 288.19 267.76 3.80 o -1 2 2 130.87 135.18 1.88 o 0 2 2 1435.37 1374.06 18.69 o 1 2 2 704.69 756.74 9.29 o 2 2 2 583.60 536.25 8.67 o 3 2 2 94.20 82.24 2.03 o 4 2 2 12.10 6.61 1.56 o 5 2 2 17.81 14.41 3.87 o -5 3 2 104.97 101.80 6.50 o -4 3 2 25.16 18.35 2.68 o -3 3 2 15.69 12.77 1.45 o -2 3 2 375.61 413.40 5.54 o -1 3 2 3802.74 3788.45 53.26 o 0 3 2 462.42 480.48 7.19 o 1 3 2 1543.10 1494.32 18.96 o 2 3 2 1171.41 1232.70 17.25 o 3 3 2 243.45 246.60 6.09 o 4 3 2 22.90 20.48 2.13 o 5 3 2 26.36 16.64 4.08 o -5 4 2 152.31 139.81 8.31 o -4 4 2 0.90 1.43 1.67 o -3 4 2 400.94 405.20 8.26 o -2 4 2 690.51 717.81 9.72 o -1 4 2 27.19 28.66 0.79 o 0 4 2 86.44 77.56 1.64 o 1 4 2 2.29 2.75 0.44 o 2 4 2 237.43 251.05 4.95 o 3 4 2 883.06 907.68 15.76 o 4 4 2 3.00 3.51 1.56 o 5 4 2 103.82 96.11 6.67 o -5 5 2 0.64 -0.42 3.45 o -4 5 2 8.46 5.76 2.34 o -3 5 2 411.72 424.41 11.04 o -2 5 2 21.90 19.42 0.72 o -1 5 2 1158.46 1158.39 19.51 o 0 5 2 40.82 39.23 1.18 o 1 5 2 883.09 905.92 14.55 o 2 5 2 17.37 16.57 0.69 o 3 5 2 3.70 4.66 1.14 o 4 5 2 38.46 25.95 5.68 o 5 5 2 5.28 9.55 6.40 o -4 6 2 0.43 2.21 2.59 o -3 6 2 2082.29 2252.63 52.88 o -2 6 2 332.24 322.10 5.80 o -1 6 2 265.60 262.42 4.75 o 0 6 2 252.39 256.08 5.22 o 1 6 2 688.44 754.99 11.83 o 2 6 2 76.82 68.56 1.98 o 3 6 2 584.04 581.30 14.66 o 4 6 2 30.63 33.43 2.93 o -4 7 2 70.37 60.40 4.31 o -3 7 2 8.40 3.81 1.41 o -2 7 2 29.79 29.48 2.79 o -1 7 2 278.33 284.28 5.50 o 0 7 2 0.07 -0.24 0.79 o 1 7 2 694.95 717.20 13.14 o 2 7 2 20.90 13.63 2.06 o 3 7 2 121.71 117.91 4.13 o 4 7 2 1.74 -0.96 2.13 o -4 8 2 98.27 68.24 5.30 o -3 8 2 149.75 168.46 8.05 o -2 8 2 252.11 259.21 7.69 o -1 8 2 1417.54 1476.68 28.98 o 0 8 2 88.04 74.10 2.63 o 1 8 2 83.55 79.55 3.72 o 2 8 2 1584.68 1619.31 41.50 o 3 8 2 91.07 81.22 4.17 o 4 8 2 27.28 25.32 5.47 o -4 9 2 7.80 2.03 3.45 o -3 9 2 30.42 28.18 3.13 o -2 9 2 98.40 102.40 6.40 o -1 9 2 291.18 293.43 8.60 o 0 9 2 0.90 0.52 0.88 o 1 9 2 54.42 54.15 3.06 o 2 9 2 69.61 73.98 5.68 o 3 9 2 11.71 11.86 2.48 o 4 9 2 91.25 93.76 20.95 o -3 10 2 41.10 35.71 4.75 o -2 10 2 108.51 123.25 7.43 o -1 10 2 14.32 16.60 2.48 o 0 10 2 949.10 1023.79 27.72 o 1 10 2 139.37 120.00 16.83 o 2 10 2 138.44 141.41 6.40 o 3 10 2 3.25 -2.89 3.51 o -3 11 2 1.05 -2.68 3.92 o -2 11 2 6.38 0.62 2.68 o -1 11 2 0.61 2.06 2.27 o 0 11 2 335.75 321.22 14.24 o 1 11 2 183.26 174.65 7.64 o 2 11 2 89.64 84.44 5.57 o 3 11 2 25.21 21.68 4.75 o -2 12 2 91.41 68.33 5.78 o -1 12 2 58.92 44.59 5.16 o 0 12 2 132.24 149.46 12.18 o 1 12 2 50.98 33.24 5.78 o 2 12 2 127.24 122.42 7.02 o -1 13 2 62.77 42.11 5.57 o 0 13 2 104.06 87.53 9.29 o 1 13 2 30.95 25.19 6.81 o -5 0 3 7.86 8.46 7.64 o -3 0 3 326.78 313.38 10.74 o -1 0 3 1455.40 1526.03 28.08 o 1 0 3 8386.57 7503.16 366.44 o 3 0 3 0.47 -0.21 0.83 o 5 0 3 11.14 2.89 4.75 o -5 1 3 31.37 32.42 3.87 o -4 1 3 4.64 3.47 1.53 o -3 1 3 776.55 769.86 18.11 o -2 1 3 598.87 595.41 7.95 o -1 1 3 0.08 0.31 0.31 o 0 1 3 1066.59 1026.57 12.54 o 1 1 3 5.01 4.37 0.41 o 2 1 3 265.89 262.53 4.54 o 3 1 3 466.46 459.80 8.61 o 4 1 3 71.97 69.99 3.82 o 5 1 3 82.85 94.46 6.20 o -5 2 3 69.24 66.74 4.37 o -4 2 3 290.49 290.82 8.78 o -3 2 3 29.52 31.60 2.48 o -2 2 3 12.27 10.36 0.64 o -1 2 3 327.00 372.35 4.96 o 0 2 3 134.40 90.69 1.34 o 1 2 3 1335.73 1296.81 15.80 o 2 2 3 2305.00 2432.29 33.87 o 3 2 3 183.72 206.52 4.26 o 4 2 3 64.30 60.56 3.32 o 5 2 3 244.53 264.79 10.52 o -5 3 3 7.25 5.41 4.44 o -4 3 3 0.01 -0.46 1.25 o -3 3 3 63.98 54.55 4.85 o -2 3 3 864.34 873.88 12.49 o -1 3 3 23.88 18.81 0.62 o 0 3 3 32.41 26.77 0.69 o 1 3 3 50.21 53.96 0.99 o 2 3 3 586.45 609.05 8.78 o 3 3 3 0.77 0.84 0.94 o 4 3 3 62.18 56.23 3.43 o 5 3 3 79.04 87.71 6.61 o -5 4 3 5.60 -1.69 3.67 o -4 4 3 345.80 354.52 12.55 o -3 4 3 543.85 545.54 13.11 o -2 4 3 87.44 73.78 2.48 o -1 4 3 419.09 394.36 5.14 o 0 4 3 1403.53 1470.34 20.20 o 1 4 3 30.10 38.08 1.09 o 2 4 3 138.67 128.00 2.41 o 3 4 3 282.35 284.90 5.83 o 4 4 3 19.83 18.28 2.21 o 5 4 3 6.18 2.91 3.85 o -4 5 3 2.22 2.64 2.73 o -3 5 3 4.50 3.45 1.09 o -2 5 3 1165.23 1219.75 18.87 o -1 5 3 10.31 12.23 0.53 o 0 5 3 1813.14 1858.55 27.13 o 1 5 3 717.82 803.24 12.56 o 2 5 3 570.77 551.83 8.25 o 3 5 3 175.40 195.21 6.71 o 4 5 3 2.04 -0.91 2.18 o -4 6 3 129.53 140.62 7.84 o -3 6 3 0.34 0.02 1.65 o -2 6 3 1691.31 1726.10 28.54 o -1 6 3 14.03 14.83 0.74 o 0 6 3 11.02 11.44 2.68 o 1 6 3 159.77 154.54 3.03 o 2 6 3 159.28 167.04 3.28 o 3 6 3 0.20 -0.37 1.03 o 4 6 3 407.70 434.28 12.82 o -4 7 3 236.16 222.69 9.39 o -3 7 3 192.41 214.71 7.02 o -2 7 3 1512.76 1533.48 44.39 o -1 7 3 6.76 4.20 1.43 o 0 7 3 1656.16 1729.31 34.44 o 1 7 3 148.29 158.30 6.92 o 2 7 3 275.78 295.11 5.71 o 3 7 3 243.05 225.38 7.17 o 4 7 3 16.99 11.02 2.75 o -4 8 3 470.92 501.37 39.22 o -3 8 3 23.97 25.42 3.82 o -2 8 3 34.47 37.72 4.23 o -1 8 3 463.14 469.25 11.84 o 0 8 3 222.66 222.15 13.63 o 1 8 3 261.00 272.26 6.73 o 2 8 3 62.85 57.28 3.21 o 3 8 3 101.61 75.39 3.47 o 4 8 3 23.84 15.99 3.17 o -4 9 3 1.83 2.24 4.75 o -3 9 3 119.45 113.56 7.17 o -2 9 3 16.14 13.28 2.89 o -1 9 3 171.52 169.02 5.60 o 0 9 3 275.71 276.99 8.88 o 1 9 3 116.46 103.31 7.23 o 2 9 3 64.76 69.02 4.64 o 3 9 3 236.62 275.94 9.51 o -3 10 3 23.10 17.13 4.95 o -2 10 3 183.03 176.70 7.88 o -1 10 3 28.86 22.27 2.47 o 0 10 3 0.61 1.20 1.18 o 1 10 3 695.76 718.74 19.54 o 2 10 3 36.85 27.94 7.74 o 3 10 3 20.47 20.02 3.92 o -3 11 3 69.57 50.17 6.61 o -2 11 3 12.02 3.10 3.30 o -1 11 3 71.59 70.46 4.22 o 0 11 3 90.98 87.47 8.26 o 1 11 3 44.89 39.22 4.13 o 2 11 3 0.63 2.89 2.68 o 3 11 3 128.20 134.39 9.70 o -2 12 3 1.31 -1.45 4.13 o -1 12 3 228.92 244.63 12.18 o 0 12 3 434.86 434.56 28.28 o 1 12 3 73.31 66.06 7.64 o 2 12 3 0.16 0.00 3.10 o -1 13 3 7.02 0.62 3.92 o 0 13 3 13.96 14.04 7.23 o 1 13 3 33.84 26.01 6.81 o -4 0 4 0.88 -1.24 2.27 o -2 0 4 185.83 209.13 4.34 o 0 0 4 2082.62 1939.12 34.89 o 2 0 4 361.59 376.35 6.40 o 4 0 4 919.72 1009.92 40.67 o -5 1 4 48.70 48.55 4.91 o -4 1 4 291.94 290.38 10.72 o -3 1 4 0.82 1.31 0.41 o -2 1 4 185.77 167.99 2.53 o -1 1 4 147.82 159.86 2.26 o 0 1 4 113.18 121.27 1.67 o 1 1 4 510.25 542.03 6.79 o 2 1 4 271.15 255.20 3.67 o 3 1 4 53.54 50.58 1.34 o 4 1 4 394.87 423.95 10.81 o 5 1 4 22.11 16.78 3.79 o -5 2 4 42.44 29.46 4.34 o -4 2 4 189.05 181.64 7.22 o -3 2 4 35.04 31.86 1.83 o -2 2 4 480.60 488.37 7.28 o -1 2 4 619.50 613.73 6.93 o 0 2 4 3707.70 3551.10 42.94 o 1 2 4 8.66 7.56 0.34 o 2 2 4 1048.63 1046.82 15.33 o 3 2 4 36.09 30.33 1.67 o 4 2 4 98.63 103.72 7.84 o 5 2 4 85.52 89.40 6.61 o -5 3 4 6.15 5.56 3.47 o -4 3 4 791.49 864.91 21.09 o -3 3 4 393.15 406.38 8.05 o -2 3 4 528.90 547.74 8.17 o -1 3 4 1311.45 1356.28 14.80 o 0 3 4 877.92 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