#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:20:45 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180852 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/83/2018382.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_2018382_Fobs loop_ _publ_author_name 'Staun, Selena L.' 'Oliver, Allen G.' _publ_section_title ; 4-Pyridone--terephthalic acid--water (2/1/2) and bis(3-hydroxypyridinium) terephthalate ; _journal_coeditor_code MX3062 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o84 _journal_page_last o87 _journal_volume 68 _journal_year 2012 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 98.386 _cell_angle_gamma 90.000 _cell_length_a 4.9245 _cell_length_b 15.7128 _cell_length_c 10.3256 _exptl_crystal_F_000 372.00 _reflns_d_resolution_high 0.7482 _cod_data_source_file mx3062IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' selena3 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 136.96 _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+1/2' '-x, -y, -z' 'x, -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 1 0 0 392.92 354.41 2.98 o 2 0 0 12.60 9.55 0.75 o 3 0 0 181.69 204.41 2.89 o 4 0 0 32.93 34.96 1.54 o 5 0 0 594.70 604.25 8.59 o 6 0 0 77.83 74.83 7.10 o 1 1 0 422.19 445.44 2.41 o 2 1 0 1500.60 1473.26 7.02 o 3 1 0 289.62 277.55 2.22 o 4 1 0 3.30 4.36 0.57 o 5 1 0 203.58 194.22 3.17 o 6 1 0 52.93 49.68 2.62 o 0 2 0 54.31 55.34 0.78 o 1 2 0 585.43 620.67 3.09 o 2 2 0 59.93 71.10 0.85 o 3 2 0 7.24 8.47 0.41 o 4 2 0 17.44 16.09 0.91 o 5 2 0 3.03 1.59 0.75 o 6 2 0 43.42 44.38 2.48 o 1 3 0 6081.76 5922.42 24.82 o 2 3 0 32.13 26.44 0.58 o 3 3 0 83.79 83.48 1.27 o 4 3 0 1214.62 1193.81 7.67 o 5 3 0 362.99 365.29 4.55 o 6 3 0 7.44 8.68 1.38 o 0 4 0 4835.31 4783.71 33.71 o 1 4 0 575.82 531.82 2.80 o 2 4 0 384.39 354.50 2.36 o 3 4 0 17.21 17.27 0.59 o 4 4 0 193.22 184.34 3.17 o 5 4 0 5.69 3.18 0.71 o 6 4 0 4.21 2.56 1.05 o 1 5 0 11.40 7.93 0.40 o 2 5 0 288.27 295.77 2.16 o 3 5 0 142.67 149.52 1.50 o 4 5 0 192.77 194.81 2.52 o 5 5 0 29.68 29.30 1.43 o 6 5 0 86.93 91.57 2.85 o 0 6 0 267.52 288.80 2.70 o 1 6 0 1365.38 1396.57 7.39 o 2 6 0 14.29 13.31 0.56 o 3 6 0 101.65 87.91 1.20 o 4 6 0 357.63 349.30 3.27 o 5 6 0 1.34 1.98 0.73 o 6 6 0 0.37 -0.50 0.89 o 1 7 0 28.78 34.72 0.78 o 2 7 0 14.46 18.05 0.86 o 3 7 0 13.52 16.96 0.71 o 4 7 0 276.49 274.19 2.92 o 5 7 0 3.89 3.74 1.13 o 6 7 0 4.56 3.53 1.21 o 0 8 0 1437.75 1396.67 9.89 o 1 8 0 18.47 20.59 0.69 o 2 8 0 145.35 147.68 1.65 o 3 8 0 0.07 -0.23 0.40 o 4 8 0 10.10 9.27 0.77 o 5 8 0 2.81 2.81 0.87 o 6 8 0 50.61 51.41 2.86 o 1 9 0 22.93 29.06 0.84 o 2 9 0 0.00 0.55 0.37 o 3 9 0 362.31 350.93 3.16 o 4 9 0 17.47 15.83 0.92 o 5 9 0 1.82 1.73 0.85 o 0 10 0 239.58 253.13 2.75 o 1 10 0 145.95 158.82 1.74 o 2 10 0 53.28 56.31 1.14 o 3 10 0 61.04 53.87 1.31 o 4 10 0 0.55 1.65 0.62 o 5 10 0 53.32 57.19 2.28 o 1 11 0 69.96 69.15 1.15 o 2 11 0 8.29 8.95 0.65 o 3 11 0 87.54 100.20 1.76 o 4 11 0 4.03 3.30 0.72 o 5 11 0 184.39 206.62 3.74 o 0 12 0 259.96 232.11 2.79 o 1 12 0 631.01 604.46 4.02 o 2 12 0 10.61 11.85 0.70 o 3 12 0 8.62 8.66 0.82 o 4 12 0 8.56 10.46 0.96 o 5 12 0 3.12 3.78 1.10 o 1 13 0 113.65 116.10 1.61 o 2 13 0 1.62 2.39 0.50 o 3 13 0 67.02 61.99 1.67 o 4 13 0 0.02 -0.66 0.66 o 5 13 0 0.25 0.65 0.83 o 0 14 0 54.13 56.34 1.91 o 1 14 0 8.91 8.20 0.68 o 2 14 0 131.95 122.08 1.82 o 3 14 0 70.19 71.40 1.70 o 4 14 0 126.75 138.59 2.72 o 1 15 0 75.65 71.09 1.71 o 2 15 0 0.18 -0.21 0.50 o 3 15 0 19.86 21.35 1.57 o 4 15 0 18.53 21.47 1.41 o 0 16 0 19.62 18.35 1.41 o 1 16 0 192.45 198.45 2.59 o 2 16 0 1.68 1.51 0.65 o 3 16 0 15.91 16.73 1.45 o 4 16 0 63.82 72.24 2.51 o 1 17 0 178.61 175.65 2.55 o 2 17 0 130.15 131.37 2.38 o 3 17 0 3.62 3.94 0.86 o 0 18 0 41.17 42.43 2.90 o 1 18 0 1.49 1.09 0.68 o 2 18 0 22.49 20.32 1.64 o 3 18 0 26.02 23.43 1.59 o 1 19 0 8.56 8.97 0.95 o 2 19 0 12.92 14.80 1.34 o 0 20 0 118.18 124.74 4.28 o 1 20 0 1.13 1.23 0.83 o -6 1 1 0.31 -0.97 0.97 o -5 1 1 0.16 -0.72 0.72 o -4 1 1 41.83 40.34 1.21 o -3 1 1 129.94 116.24 1.26 o -2 1 1 747.34 723.41 3.95 o -1 1 1 1418.15 1394.85 7.06 o 0 1 1 155.60 163.89 0.78 o 1 1 1 4.60 3.45 0.26 o 2 1 1 324.34 322.87 2.04 o 3 1 1 277.60 278.58 2.36 o 4 1 1 8.68 9.46 0.72 o 5 1 1 11.88 13.78 1.19 o 6 1 1 28.64 27.81 2.94 o -6 2 1 48.32 45.15 2.53 o -5 2 1 2.79 2.50 0.95 o -4 2 1 83.74 80.97 1.69 o -3 2 1 153.90 156.63 1.45 o -2 2 1 80.07 89.01 0.93 o -1 2 1 27.45 26.23 0.43 o 0 2 1 332.96 318.40 1.54 o 1 2 1 1491.42 1459.56 6.14 o 2 2 1 218.04 217.01 1.68 o 3 2 1 801.35 850.09 4.61 o 4 2 1 257.89 249.19 2.72 o 5 2 1 340.90 333.69 4.36 o 6 2 1 12.09 12.09 1.43 o -6 3 1 45.88 38.78 2.13 o -5 3 1 410.39 395.88 5.11 o -4 3 1 184.11 186.88 2.53 o -3 3 1 8.02 14.85 0.55 o -2 3 1 1184.05 1154.68 4.76 o -1 3 1 18757.55 18085.58 71.90 o 0 3 1 1272.65 1203.50 5.86 o 1 3 1 620.59 665.63 2.98 o 2 3 1 288.77 307.23 2.57 o 3 3 1 326.75 371.03 2.80 o 4 3 1 130.29 128.89 2.00 o 5 3 1 88.15 88.08 2.25 o 6 3 1 188.75 200.49 4.07 o -6 4 1 77.89 78.23 2.60 o -5 4 1 63.99 61.31 2.37 o -4 4 1 64.81 66.14 1.38 o -3 4 1 310.36 302.53 2.33 o -2 4 1 220.38 212.18 1.77 o -1 4 1 2785.36 2635.00 10.77 o 0 4 1 47.39 37.98 0.59 o 1 4 1 604.22 595.72 2.79 o 2 4 1 25.07 27.08 0.64 o 3 4 1 9.62 10.46 0.52 o 4 4 1 38.05 35.29 1.14 o 5 4 1 40.24 43.63 1.88 o 6 4 1 1.55 0.04 0.91 o -6 5 1 4.07 2.76 1.12 o -5 5 1 0.00 -0.60 0.60 o -4 5 1 62.60 66.11 1.71 o -3 5 1 4.62 3.10 0.39 o -2 5 1 8.40 11.89 0.48 o -1 5 1 699.82 696.82 3.39 o 0 5 1 531.21 557.24 3.24 o 1 5 1 1099.74 1078.62 5.12 o 2 5 1 65.22 68.38 0.86 o 3 5 1 115.02 118.19 1.37 o 4 5 1 3.60 4.65 0.61 o 5 5 1 41.64 39.50 1.67 o 6 5 1 37.33 36.01 1.95 o -6 6 1 0.01 -0.92 0.92 o -5 6 1 135.55 128.41 2.46 o -4 6 1 724.69 706.46 5.47 o -3 6 1 77.79 76.26 1.31 o -2 6 1 1222.78 1360.80 7.19 o -1 6 1 3076.21 3178.81 13.75 o 0 6 1 3.11 5.51 0.35 o 1 6 1 18.82 22.55 0.62 o 2 6 1 22.21 19.79 0.64 o 3 6 1 817.49 794.45 4.60 o 4 6 1 728.92 722.52 5.25 o 5 6 1 2.40 2.06 0.72 o 6 6 1 0.17 1.04 1.00 o -6 7 1 9.57 8.86 1.33 o -5 7 1 19.68 16.81 1.17 o -4 7 1 129.82 130.12 2.12 o -3 7 1 23.30 23.22 0.95 o -2 7 1 58.76 57.20 0.85 o -1 7 1 334.94 336.09 2.61 o 0 7 1 1749.04 1687.92 8.19 o 1 7 1 433.23 424.51 2.86 o 2 7 1 17.89 18.01 0.65 o 3 7 1 9.91 11.96 0.76 o 4 7 1 8.56 8.13 0.74 o 5 7 1 11.00 13.70 1.05 o 6 7 1 0.97 0.63 1.04 o -6 8 1 50.54 53.56 2.35 o -5 8 1 83.23 84.31 2.12 o -4 8 1 47.84 52.99 1.52 o -3 8 1 100.35 103.74 1.71 o -2 8 1 365.21 358.93 2.76 o -1 8 1 955.07 938.37 4.96 o 0 8 1 36.25 31.17 0.77 o 1 8 1 0.30 0.16 0.30 o 2 8 1 394.33 404.54 2.62 o 3 8 1 18.66 18.48 0.77 o 4 8 1 29.55 29.63 1.17 o 5 8 1 5.45 5.91 1.03 o -5 9 1 57.91 63.54 2.00 o -4 9 1 1.09 0.49 0.59 o -3 9 1 18.64 19.96 1.21 o -2 9 1 443.08 418.50 3.00 o -1 9 1 122.65 108.11 1.38 o 0 9 1 2506.67 2524.13 12.06 o 1 9 1 0.97 3.01 0.41 o 2 9 1 4.47 1.96 0.42 o 3 9 1 472.44 450.46 3.49 o 4 9 1 125.56 123.23 2.04 o 5 9 1 2.35 1.84 0.87 o -5 10 1 1.78 0.43 0.71 o -4 10 1 105.30 100.43 1.99 o -3 10 1 19.13 23.66 1.10 o -2 10 1 0.80 0.55 0.37 o -1 10 1 0.66 0.25 0.31 o 0 10 1 148.15 148.82 1.59 o 1 10 1 2.16 2.38 0.43 o 2 10 1 40.81 40.89 1.08 o 3 10 1 633.41 607.61 4.63 o 4 10 1 7.50 7.00 0.78 o 5 10 1 36.25 39.42 2.27 o -5 11 1 68.33 79.07 2.15 o -4 11 1 2.27 2.45 0.67 o -3 11 1 415.64 381.79 3.56 o -2 11 1 14.22 13.83 0.76 o -1 11 1 378.30 382.61 2.89 o 0 11 1 147.45 160.31 1.55 o 1 11 1 1.60 0.57 0.40 o 2 11 1 257.63 264.84 2.61 o 3 11 1 29.95 31.83 1.19 o 4 11 1 49.48 51.57 1.72 o 5 11 1 0.65 3.83 1.03 o -5 12 1 114.65 127.85 2.77 o -4 12 1 2.56 2.63 0.72 o -3 12 1 2.53 3.71 0.64 o -2 12 1 28.12 22.74 1.33 o -1 12 1 130.61 138.80 1.85 o 0 12 1 36.30 39.70 1.32 o 1 12 1 8.56 7.71 0.64 o 2 12 1 15.85 17.87 0.88 o 3 12 1 76.91 77.36 1.62 o 4 12 1 86.01 92.71 2.07 o 5 12 1 83.17 93.36 2.67 o -5 13 1 82.54 87.94 2.45 o -4 13 1 53.01 53.58 1.81 o -3 13 1 15.86 15.25 1.02 o -2 13 1 70.38 71.23 1.38 o -1 13 1 38.21 36.35 1.05 o 0 13 1 314.92 318.28 3.28 o 1 13 1 4.63 4.60 0.51 o 2 13 1 112.61 106.71 1.83 o 3 13 1 0.32 0.06 0.55 o 4 13 1 27.22 24.70 1.44 o 5 13 1 14.73 9.16 1.81 o -4 14 1 14.92 9.68 0.97 o -3 14 1 0.36 -0.58 0.58 o -2 14 1 17.91 10.93 0.74 o -1 14 1 42.10 42.61 1.24 o 0 14 1 10.47 10.22 0.75 o 1 14 1 99.82 100.30 1.58 o 2 14 1 11.56 7.91 0.74 o 3 14 1 134.68 134.09 2.42 o 4 14 1 124.31 151.85 3.17 o -4 15 1 37.06 37.23 1.67 o -3 15 1 30.60 32.27 1.54 o -2 15 1 146.58 139.83 2.00 o -1 15 1 89.24 88.61 1.96 o 0 15 1 0.05 -0.25 0.50 o 1 15 1 0.20 -0.36 0.53 o 2 15 1 1.47 -0.39 0.50 o 3 15 1 7.72 10.23 1.17 o 4 15 1 24.47 31.92 1.84 o -4 16 1 5.28 8.11 1.07 o -3 16 1 18.75 20.66 1.28 o -2 16 1 26.14 29.27 1.22 o -1 16 1 22.70 23.26 1.17 o 0 16 1 7.04 6.91 0.74 o 1 16 1 56.11 53.47 1.56 o 2 16 1 0.38 0.57 0.63 o 3 16 1 0.43 -0.30 0.66 o 4 16 1 43.58 45.02 2.02 o -3 17 1 12.42 11.00 1.12 o -2 17 1 1.65 0.33 0.67 o -1 17 1 72.51 66.02 2.28 o 0 17 1 38.75 37.51 1.40 o 1 17 1 13.29 15.89 1.03 o 2 17 1 47.49 49.68 1.63 o 3 17 1 64.03 76.23 2.35 o -3 18 1 1.50 0.96 0.95 o -2 18 1 0.45 -0.44 0.78 o -1 18 1 27.17 28.95 1.39 o 0 18 1 13.94 13.13 1.00 o 1 18 1 22.23 20.31 1.16 o 2 18 1 5.74 4.96 0.85 o 3 18 1 5.28 3.46 1.16 o -2 19 1 37.92 35.45 1.72 o -1 19 1 33.46 32.74 1.54 o 0 19 1 13.98 17.48 1.22 o 1 19 1 5.99 5.85 0.89 o 2 19 1 45.89 49.07 1.87 o -2 20 1 26.64 21.59 4.24 o -1 20 1 50.14 47.40 1.86 o 0 20 1 20.64 22.08 1.38 o 1 20 1 51.83 47.18 1.75 o -6 0 2 994.40 973.38 12.31 o -5 0 2 1253.54 1242.57 16.82 o -4 0 2 20.76 19.39 1.23 o -3 0 2 958.73 975.02 6.66 o -2 0 2 48.48 62.90 1.17 o -1 0 2 2977.21 2901.61 19.59 o 0 0 2 9987.27 9513.55 67.38 o 1 0 2 511.87 449.86 3.91 o 2 0 2 1996.36 2136.99 15.79 o 3 0 2 992.76 1045.99 9.23 o 4 0 2 4.93 6.03 0.94 o 5 0 2 159.36 153.64 4.15 o 6 0 2 1.68 0.84 1.31 o -6 1 2 1.45 0.32 0.87 o -5 1 2 0.62 -0.21 0.82 o -4 1 2 50.05 49.25 1.24 o -3 1 2 205.56 190.00 1.51 o -2 1 2 621.53 606.01 3.15 o -1 1 2 410.99 426.62 1.81 o 0 1 2 278.04 278.74 1.33 o 1 1 2 75.32 73.23 1.06 o 2 1 2 962.93 1058.38 5.82 o 3 1 2 58.95 51.08 1.05 o 4 1 2 275.63 278.91 2.95 o 5 1 2 1.90 1.27 0.75 o 6 1 2 56.58 54.67 2.34 o -6 2 2 13.89 15.27 1.31 o -5 2 2 6.46 7.40 1.17 o -4 2 2 0.05 0.25 0.49 o -3 2 2 153.62 149.85 1.54 o -2 2 2 961.02 991.78 4.75 o -1 2 2 590.82 626.74 2.65 o 0 2 2 195.40 160.35 0.97 o 1 2 2 96.53 89.76 0.77 o 2 2 2 91.57 89.08 1.03 o 3 2 2 89.34 90.58 1.36 o 4 2 2 15.59 15.50 0.89 o 5 2 2 1.81 3.07 0.82 o 6 2 2 62.42 63.57 2.50 o -6 3 2 41.64 43.18 2.00 o -5 3 2 392.88 369.98 5.42 o -4 3 2 93.39 103.60 1.86 o -3 3 2 1.84 -0.05 0.29 o -2 3 2 2972.44 3078.98 12.64 o -1 3 2 11489.40 11457.90 42.32 o 0 3 2 91.91 83.94 0.70 o 1 3 2 8.79 11.92 0.37 o 2 3 2 177.57 201.14 1.71 o 3 3 2 41.56 45.39 0.90 o 4 3 2 227.24 228.56 2.72 o 5 3 2 0.20 -0.63 0.63 o 6 3 2 0.21 -0.40 0.82 o -6 4 2 25.45 23.29 1.58 o -5 4 2 20.85 20.38 1.18 o -4 4 2 1.42 1.81 0.51 o -3 4 2 17.90 18.97 0.61 o -2 4 2 31.72 27.42 0.69 o -1 4 2 428.29 430.42 2.45 o 0 4 2 18.65 23.88 0.48 o 1 4 2 92.73 88.27 0.83 o 2 4 2 6.99 10.69 0.55 o 3 4 2 58.42 57.06 1.03 o 4 4 2 12.14 12.30 0.79 o 5 4 2 6.54 6.01 0.91 o 6 4 2 18.73 18.66 1.51 o -6 5 2 0.54 -0.72 0.82 o -5 5 2 33.59 35.23 1.65 o -4 5 2 29.92 29.12 1.22 o -3 5 2 337.57 342.82 2.62 o -2 5 2 965.93 984.32 4.65 o -1 5 2 241.83 259.89 1.77 o 0 5 2 1.01 1.50 0.25 o 1 5 2 615.97 588.46 2.92 o 2 5 2 275.19 302.05 2.30 o 3 5 2 144.01 138.64 1.55 o 4 5 2 279.88 280.56 2.73 o 5 5 2 44.16 42.22 1.61 o 6 5 2 129.55 133.78 4.06 o -6 6 2 31.82 35.19 1.89 o -5 6 2 2.51 2.24 0.76 o -4 6 2 5.07 3.64 0.84 o -3 6 2 374.40 342.48 2.50 o -2 6 2 3509.99 3527.65 15.29 o -1 6 2 443.08 428.94 2.60 o 0 6 2 40.76 37.23 0.69 o 1 6 2 232.17 247.16 1.70 o 2 6 2 259.95 294.91 2.04 o 3 6 2 1201.29 1158.90 6.20 o 4 6 2 173.36 162.30 2.41 o 5 6 2 59.67 62.67 1.85 o 6 6 2 3.31 5.52 1.20 o -6 7 2 19.80 20.07 1.43 o -5 7 2 138.74 129.07 2.68 o -4 7 2 100.39 104.59 1.89 o -3 7 2 55.53 59.58 1.09 o -2 7 2 725.03 725.87 4.00 o -1 7 2 630.71 703.81 4.03 o 0 7 2 173.30 168.97 1.55 o 1 7 2 99.42 84.80 0.97 o 2 7 2 182.55 188.60 1.60 o 3 7 2 184.34 164.96 1.80 o 4 7 2 153.70 154.68 2.19 o 5 7 2 61.16 61.62 1.89 o -6 8 2 39.22 51.26 2.14 o -5 8 2 25.27 24.13 1.38 o -4 8 2 119.26 106.86 1.96 o -3 8 2 66.58 68.74 1.32 o -2 8 2 147.96 148.54 1.83 o -1 8 2 10.96 13.01 0.54 o 0 8 2 108.83 121.49 1.36 o 1 8 2 511.64 536.49 3.50 o 2 8 2 129.35 143.34 1.43 o 3 8 2 81.90 78.26 1.64 o 4 8 2 6.82 8.62 0.81 o 5 8 2 82.27 85.41 2.05 o -5 9 2 2.18 2.07 0.77 o -4 9 2 11.65 12.89 0.87 o -3 9 2 229.69 227.01 2.47 o -2 9 2 128.85 123.22 1.56 o -1 9 2 0.20 0.29 0.28 o 0 9 2 6.56 8.23 0.50 o 1 9 2 138.80 137.87 1.59 o 2 9 2 1129.85 1097.40 6.01 o 3 9 2 305.55 300.39 2.77 o 4 9 2 4.53 5.45 0.78 o 5 9 2 3.67 2.67 0.84 o -5 10 2 22.43 22.19 1.40 o -4 10 2 8.28 6.90 0.75 o -3 10 2 6.49 4.98 0.66 o -2 10 2 323.64 354.75 2.91 o -1 10 2 729.56 712.67 4.26 o 0 10 2 39.57 27.04 0.81 o 1 10 2 25.37 24.58 0.86 o 2 10 2 16.12 17.27 0.75 o 3 10 2 112.32 109.93 1.71 o 4 10 2 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