#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:24:51 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181232 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/10/2231069.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_2231069_Fobs loop_ _publ_author_name 'Betz, Richard' 'Gerber, Thomas' _publ_section_title ; 3-Hydroxypyridinium-2-carboxylate ; _journal_coeditor_code EZ2254 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2039 _journal_volume 67 _journal_year 2011 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.102 _cell_angle_gamma 90.000 _cell_length_a 3.8034 _cell_length_b 6.8144 _cell_length_c 11.1807 _exptl_crystal_F_000 144.00 _reflns_d_resolution_high 0.7503 _cod_data_source_file ez2254Isup3.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ba261_s in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 30.25 _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' 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 0 228.07 240.00 1.21 o 2 0 0 40.17 42.65 1.41 o 3 0 0 19.37 20.12 0.37 o 4 0 0 12.89 12.58 0.19 o 5 0 0 5.52 4.94 0.16 o 2 1 0 41.17 45.94 0.66 o 3 1 0 84.10 88.12 0.91 o 4 1 0 10.25 9.87 0.12 o 5 1 0 11.91 11.93 0.24 o 1 2 0 90.20 91.54 1.27 o 2 2 0 245.13 262.39 4.87 o 3 2 0 1.88 1.62 0.11 o 4 2 0 1.75 1.72 0.09 o 1 3 0 29.90 27.69 0.55 o 2 3 0 7.29 8.19 0.22 o 3 3 0 0.02 0.04 0.06 o 4 3 0 1.02 0.75 0.10 o 0 4 0 115.20 112.14 3.33 o 1 4 0 7.21 7.69 0.17 o 2 4 0 115.93 115.46 3.27 o 3 4 0 16.18 17.20 0.64 o 4 4 0 1.27 1.12 0.12 o 1 5 0 164.05 156.75 2.75 o 2 5 0 81.21 79.92 3.13 o 3 5 0 13.21 13.52 0.43 o 4 5 0 0.38 0.47 0.10 o 0 6 0 614.18 590.94 13.15 o 1 6 0 80.69 76.54 1.48 o 2 6 0 1.10 1.08 0.05 o 3 6 0 3.53 4.03 0.17 o 1 7 0 26.97 27.79 0.43 o 2 7 0 6.07 5.62 0.18 o 3 7 0 14.62 15.78 0.77 o 0 8 0 21.37 21.28 0.34 o 1 8 0 18.01 17.34 0.21 o 2 8 0 18.69 19.57 0.25 o -5 0 1 0.84 0.77 0.09 o -4 0 1 75.85 76.07 0.45 o -3 0 1 147.37 148.09 2.84 o -2 0 1 173.05 180.20 3.04 o -1 0 1 89.86 80.18 0.82 o 0 0 1 66.11 64.32 0.31 o 2 0 1 1.59 2.04 0.05 o 3 0 1 0.99 0.93 0.04 o 4 0 1 25.24 25.00 0.25 o -5 1 1 1.64 1.43 0.12 o -4 1 1 12.51 12.17 0.13 o -3 1 1 24.06 25.39 0.35 o -2 1 1 198.35 200.97 2.29 o -1 1 1 491.36 489.94 6.89 o 2 1 1 235.47 237.43 5.39 o 3 1 1 6.95 6.95 0.07 o 4 1 1 3.97 4.14 0.08 o -4 2 1 6.20 6.49 0.11 o -3 2 1 10.15 8.92 0.12 o -2 2 1 132.90 140.62 2.14 o -1 2 1 105.03 115.65 1.63 o 0 2 1 47.26 48.51 0.68 o 1 2 1 20.59 21.57 0.29 o 2 2 1 374.75 383.61 9.52 o 3 2 1 102.41 104.74 0.53 o 4 2 1 3.07 3.74 0.14 o -4 3 1 10.52 10.57 0.46 o -3 3 1 1.61 1.56 0.17 o -2 3 1 23.43 22.68 0.49 o -1 3 1 13.58 14.09 0.26 o 0 3 1 48.43 56.75 0.64 o 1 3 1 75.13 76.77 1.37 o 2 3 1 4.43 4.66 0.07 o 3 3 1 131.83 135.31 6.46 o 4 3 1 4.25 4.18 0.18 o -4 4 1 7.93 7.26 0.22 o -3 4 1 2.81 2.81 0.10 o -2 4 1 27.58 27.49 0.71 o -1 4 1 80.35 77.75 1.36 o 0 4 1 33.00 33.06 0.65 o 1 4 1 23.26 22.01 0.54 o 2 4 1 84.45 79.87 2.17 o 3 4 1 112.48 120.55 3.66 o 4 4 1 8.71 8.20 0.23 o -4 5 1 10.01 9.76 0.26 o -3 5 1 3.49 3.38 0.12 o -2 5 1 52.84 55.76 2.07 o -1 5 1 32.85 29.99 0.63 o 0 5 1 3.00 3.47 0.10 o 1 5 1 211.60 195.47 9.60 o 2 5 1 146.92 145.33 5.08 o 3 5 1 2.05 1.95 0.08 o 4 5 1 1.99 1.57 0.14 o -3 6 1 29.73 29.29 0.86 o -2 6 1 18.96 17.42 0.47 o -1 6 1 55.05 53.37 0.81 o 0 6 1 27.28 26.07 0.35 o 1 6 1 163.08 159.19 4.31 o 2 6 1 0.32 0.40 0.04 o 3 6 1 4.11 4.04 0.27 o -3 7 1 17.55 19.69 0.36 o -2 7 1 4.36 4.64 0.10 o -1 7 1 21.46 21.35 0.23 o 0 7 1 103.33 101.30 1.17 o 1 7 1 130.49 129.03 2.22 o 2 7 1 1.20 1.15 0.08 o 3 7 1 0.18 0.11 0.05 o -2 8 1 20.74 23.26 0.31 o -1 8 1 2.46 3.01 0.20 o 0 8 1 0.76 1.15 0.23 o 1 8 1 6.19 6.55 0.10 o 2 8 1 26.46 26.95 0.53 o 0 9 1 1.01 2.90 1.07 o -5 0 2 0.13 0.06 0.07 o -4 0 2 1.08 1.17 0.10 o -3 0 2 89.99 89.82 2.01 o -2 0 2 105.79 99.12 1.37 o -1 0 2 240.49 231.34 4.35 o 1 0 2 5.18 5.85 0.14 o 2 0 2 46.44 42.37 0.55 o 3 0 2 1.32 1.06 0.10 o 4 0 2 1.53 1.41 0.09 o -5 1 2 0.57 0.46 0.06 o -4 1 2 1.80 1.67 0.08 o -3 1 2 38.26 40.54 0.60 o -2 1 2 398.87 405.86 4.18 o -1 1 2 121.33 133.69 1.62 o 0 1 2 18.04 20.75 0.19 o 1 1 2 421.09 430.84 4.35 o 2 1 2 366.94 392.41 3.12 o 3 1 2 1.23 1.74 0.41 o 4 1 2 6.98 7.02 0.10 o -4 2 2 1.93 1.61 0.11 o -3 2 2 33.27 35.89 0.57 o -2 2 2 93.15 94.09 1.70 o -1 2 2 915.11 939.73 9.62 o 0 2 2 72.87 80.72 0.95 o 1 2 2 96.47 107.20 1.48 o 2 2 2 289.52 300.53 7.33 o 3 2 2 84.74 83.06 0.48 o 4 2 2 7.63 7.28 0.18 o -4 3 2 13.79 13.43 0.48 o -3 3 2 9.00 9.11 0.18 o -2 3 2 24.56 27.84 0.54 o -1 3 2 79.22 89.14 1.52 o 0 3 2 6.91 6.96 0.12 o 1 3 2 15.86 17.18 0.33 o 2 3 2 22.56 21.70 0.82 o 3 3 2 62.66 60.01 0.46 o 4 3 2 160.24 156.91 0.82 o 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15.38 15.62 0.33 o -2 0 3 0.84 0.40 0.03 o -1 0 3 363.11 352.42 6.43 o 0 0 3 7.64 6.48 0.05 o 1 0 3 6.52 4.21 0.18 o 2 0 3 20.79 19.48 0.31 o 3 0 3 4.91 6.32 1.18 o 4 0 3 0.74 0.81 0.08 o -5 1 3 2.62 2.66 0.13 o -4 1 3 1.24 1.19 0.07 o -3 1 3 10.94 12.21 0.16 o -2 1 3 15.89 16.94 0.22 o -1 1 3 345.34 326.04 2.84 o 0 1 3 373.64 369.15 2.68 o 1 1 3 73.75 78.80 0.95 o 2 1 3 127.64 138.65 2.97 o 3 1 3 3.09 3.46 0.06 o 4 1 3 1.52 1.61 0.06 o -4 2 3 13.76 14.21 0.46 o -3 2 3 34.54 32.89 0.44 o -2 2 3 56.11 61.52 1.26 o -1 2 3 360.34 371.92 4.22 o 0 2 3 216.15 221.79 2.72 o 1 2 3 74.24 79.64 1.04 o 2 2 3 104.42 112.59 2.33 o 3 2 3 82.19 78.16 0.47 o 4 2 3 11.58 11.08 0.22 o -4 3 3 31.39 31.49 0.59 o -3 3 3 7.60 8.26 0.26 o -2 3 3 1.72 1.81 0.06 o -1 3 3 32.02 33.88 0.49 o 1 3 3 210.18 222.71 2.86 o 2 3 3 37.73 38.04 0.94 o 3 3 3 70.17 69.66 0.50 o 4 3 3 14.97 14.07 0.27 o -4 4 3 8.44 7.43 0.13 o -3 4 3 2.16 1.73 0.05 o -2 4 3 24.38 22.90 0.33 o -1 4 3 26.91 32.61 0.55 o 0 4 3 33.68 37.90 0.65 o 1 4 3 38.87 43.19 0.85 o 2 4 3 13.29 13.08 0.37 o 3 4 3 60.33 63.29 3.68 o 4 4 3 34.73 31.70 0.41 o -4 5 3 0.07 0.13 0.05 o -3 5 3 7.94 7.14 0.29 o -2 5 3 3.56 3.07 0.08 o -1 5 3 45.08 44.76 0.64 o 0 5 3 54.23 57.18 1.03 o 1 5 3 4.01 3.89 0.08 o 2 5 3 25.79 27.27 0.69 o 3 5 3 0.77 0.59 0.05 o 4 5 3 0.23 0.15 0.09 o -3 6 3 5.54 6.05 0.14 o -2 6 3 0.66 0.63 0.12 o -1 6 3 28.49 26.23 0.33 o 0 6 3 14.61 13.08 0.23 o 1 6 3 3.62 3.77 0.08 o 2 6 3 1.77 1.85 0.09 o 3 6 3 5.99 6.03 0.49 o -3 7 3 5.34 6.21 0.22 o -2 7 3 1.24 1.51 0.14 o -1 7 3 11.34 10.79 0.18 o 0 7 3 4.66 4.18 0.07 o 1 7 3 34.15 33.82 1.47 o 2 7 3 9.67 10.12 0.18 o -2 8 3 37.24 41.72 0.57 o -1 8 3 19.45 20.69 0.22 o 0 8 3 11.43 11.95 0.14 o 1 8 3 1.51 2.01 0.08 o 2 8 3 13.31 13.32 1.04 o -4 0 4 41.30 42.86 0.40 o -3 0 4 4.98 5.33 0.30 o -2 0 4 41.52 48.25 0.73 o -1 0 4 302.86 329.51 1.41 o 0 0 4 337.47 299.44 1.18 o 1 0 4 6.19 5.73 0.05 o 2 0 4 31.77 32.66 0.87 o 3 0 4 14.23 14.74 0.17 o 4 0 4 0.01 -0.05 0.05 o -4 1 4 4.23 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0.82 o -2 2 5 5.19 3.86 0.09 o -1 2 5 45.41 43.70 0.49 o 0 2 5 62.83 62.28 0.47 o 1 2 5 52.44 60.70 0.70 o 2 2 5 46.14 49.76 0.67 o 3 2 5 4.34 4.45 0.21 o 4 2 5 2.20 2.12 0.12 o -4 3 5 0.37 0.28 0.06 o -3 3 5 2.48 3.21 0.11 o -2 3 5 30.65 29.18 0.50 o -1 3 5 13.18 12.61 0.09 o 0 3 5 27.84 34.20 0.55 o 1 3 5 41.76 41.06 0.79 o 2 3 5 4.04 4.56 0.05 o 3 3 5 2.71 3.15 0.06 o 4 3 5 2.97 2.73 0.15 o -4 4 5 2.18 2.26 0.11 o -3 4 5 22.82 21.89 0.54 o -2 4 5 29.44 32.56 0.66 o -1 4 5 14.27 14.92 0.26 o 0 4 5 11.98 12.15 0.21 o 1 4 5 23.11 22.63 0.49 o 2 4 5 19.03 20.72 0.79 o 3 4 5 1.17 1.32 0.19 o 4 4 5 0.40 0.31 0.09 o -4 5 5 4.21 4.10 0.13 o -3 5 5 12.98 14.96 0.41 o -2 5 5 69.90 60.91 1.68 o -1 5 5 1.52 2.16 0.05 o 0 5 5 79.60 75.19 1.16 o 1 5 5 45.17 38.07 0.81 o 2 5 5 44.59 46.66 1.57 o 3 5 5 11.15 10.20 0.25 o -3 6 5 5.64 6.21 0.12 o -2 6 5 8.45 7.32 0.15 o -1 6 5 64.82 57.05 0.87 o 0 6 5 52.64 46.60 0.42 o 1 6 5 12.08 10.90 0.16 o 2 6 5 1.70 1.93 0.12 o 3 6 5 4.29 3.45 0.17 o -2 7 5 2.91 2.88 0.09 o -1 7 5 23.32 20.96 0.42 o 0 7 5 4.69 3.89 0.23 o 1 7 5 3.42 3.18 0.09 o 2 7 5 7.08 8.46 0.20 o -1 8 5 2.64 2.91 0.11 o 0 8 5 1.45 1.22 0.10 o 1 8 5 3.88 4.55 0.11 o -4 0 6 194.84 201.09 0.92 o -3 0 6 6.55 6.87 0.12 o -2 0 6 33.78 35.02 0.67 o -1 0 6 81.29 84.26 1.14 o 0 0 6 117.65 131.87 1.11 o 1 0 6 10.31 9.93 0.10 o 2 0 6 15.73 16.69 0.40 o 3 0 6 14.81 15.45 0.20 o 4 0 6 0.52 0.61 0.07 o -4 1 6 10.09 9.90 0.16 o -3 1 6 80.12 78.22 1.27 o -2 1 6 0.46 0.35 0.03 o -1 1 6 57.29 61.25 0.44 o 0 1 6 252.93 264.77 1.50 o 1 1 6 257.16 260.27 1.87 o 2 1 6 4.18 4.64 0.05 o 3 1 6 16.88 17.66 0.24 o 4 1 6 4.73 4.23 0.15 o -4 2 6 2.58 2.49 0.10 o -3 2 6 24.87 24.58 0.46 o -2 2 6 150.40 149.78 1.89 o -1 2 6 50.49 46.50 0.48 o 0 2 6 4.30 3.43 0.06 o 1 2 6 34.76 37.63 0.49 o 2 2 6 81.94 85.49 1.06 o 3 2 6 2.05 1.94 0.06 o 4 2 6 0.25 0.16 0.07 o -4 3 6 2.05 2.09 0.10 o -3 3 6 8.64 9.01 0.19 o -2 3 6 8.36 7.91 0.17 o -1 3 6 66.24 61.47 1.66 o 0 3 6 5.13 4.30 0.06 o 1 3 6 1.68 1.42 0.13 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