#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2013385.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_2013385_Fobs loop_ _publ_author_name 'Demir, Selcuk' 'Yilmaz, Veysel T.' 'Harrison, William T. A.' _publ_section_title ; 2-(Hydroxymethyl)pyridinium dihydrogenphosphate ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o378 _journal_page_last o380 _journal_volume 59 _journal_year 2003 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 65.505 _cell_angle_beta 69.566 _cell_angle_gamma 69.037 _cell_length_a 7.8826 _cell_length_b 8.0041 _cell_length_c 8.2092 _exptl_crystal_F_000 216.00 _reflns_d_resolution_high 0.7108 _[local]_cod_data_source_file av1139Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' vty02 in P-1 Me-Py-P' _shelx_refln_list_code 4 _shelx_f_calc_maximum 78.59 _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, -z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas 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141.53 1.11 o 0 2 0 0.41 0.58 0.08 o 1 2 0 6176.10 4846.56 16.30 o 2 2 0 601.69 675.76 6.14 o 3 2 0 298.20 290.88 2.30 o 4 2 0 62.91 56.99 1.67 o 5 2 0 267.02 270.99 7.05 o 6 2 0 18.86 21.28 0.45 o 7 2 0 0.44 0.54 0.23 o 8 2 0 18.43 18.99 1.03 o 9 2 0 0.01 -0.17 0.35 o -8 3 0 14.13 14.20 0.63 o -7 3 0 64.09 51.15 1.29 o -6 3 0 3.87 3.29 0.32 o -5 3 0 17.70 15.85 0.64 o -4 3 0 109.50 107.91 1.93 o -3 3 0 25.55 17.23 0.49 o -2 3 0 118.33 134.55 2.78 o -1 3 0 3.18 2.34 0.17 o 0 3 0 328.46 360.54 3.37 o 1 3 0 62.23 69.39 1.51 o 2 3 0 84.65 98.62 0.85 o 3 3 0 1449.47 1516.80 5.45 o 4 3 0 69.75 63.76 0.62 o 5 3 0 676.73 675.98 5.98 o 6 3 0 8.23 7.15 0.41 o 7 3 0 61.15 61.93 1.10 o 8 3 0 7.70 8.19 0.69 o 9 3 0 0.02 0.06 0.36 o 10 3 0 7.65 9.24 0.88 o -8 4 0 0.69 0.55 0.26 o -7 4 0 28.46 26.48 0.84 o -6 4 0 11.11 10.48 0.66 o -5 4 0 138.43 124.19 1.65 o -4 4 0 43.06 38.82 0.88 o -3 4 0 221.32 221.44 2.03 o -2 4 0 11.12 11.35 0.36 o -1 4 0 142.24 173.80 2.25 o 0 4 0 36.52 30.82 0.44 o 1 4 0 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0.44 o -6 -6 1 2.70 2.58 0.33 o -5 -6 1 0.40 0.28 0.25 o -4 -6 1 34.79 34.53 0.84 o -3 -6 1 105.55 105.32 3.31 o -2 -6 1 44.61 42.58 1.31 o -1 -6 1 109.72 113.31 1.15 o 0 -6 1 122.94 124.12 1.52 o 1 -6 1 43.25 43.64 1.35 o 2 -6 1 25.50 22.84 1.05 o 3 -6 1 0.54 0.45 0.29 o 4 -6 1 32.47 34.44 0.99 o 5 -6 1 2.21 1.63 0.32 o 6 -6 1 4.61 4.32 0.44 o -9 -5 1 9.91 8.76 0.89 o -8 -5 1 0.38 0.49 0.41 o -7 -5 1 0.12 0.11 0.41 o -6 -5 1 0.60 0.94 0.28 o -5 -5 1 0.04 -0.10 0.26 o -4 -5 1 53.24 49.59 0.94 o -3 -5 1 0.05 0.02 0.28 o -2 -5 1 41.23 44.37 0.64 o -1 -5 1 44.59 48.46 0.79 o 0 -5 1 23.07 15.91 0.42 o 1 -5 1 163.80 165.80 2.50 o 2 -5 1 301.17 298.11 2.57 o 3 -5 1 51.15 50.77 1.05 o 4 -5 1 15.56 13.76 0.63 o 5 -5 1 8.31 8.14 0.50 o 6 -5 1 23.40 23.68 0.82 o 7 -5 1 0.07 0.08 0.25 o -9 -4 1 2.03 2.29 0.50 o -8 -4 1 0.47 0.26 0.39 o -7 -4 1 19.74 21.15 1.36 o -6 -4 1 31.26 31.22 0.80 o -5 -4 1 0.05 -0.15 0.31 o -4 -4 1 0.82 0.47 0.55 o -3 -4 1 2.48 3.22 0.19 o -2 -4 1 4.45 4.39 0.21 o -1 -4 1 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0 1 978.29 927.86 4.51 o 2 0 1 319.49 386.57 14.02 o 3 0 1 8.62 11.60 0.40 o 4 0 1 134.19 153.62 1.79 o 5 0 1 3.97 3.15 0.34 o 6 0 1 38.99 37.83 1.06 o 7 0 1 309.29 329.72 3.67 o 8 0 1 27.67 30.85 1.15 o 9 0 1 3.51 3.07 0.56 o -9 1 1 1.70 1.70 0.47 o -8 1 1 6.30 5.57 0.63 o -7 1 1 37.97 38.99 1.35 o -6 1 1 27.25 28.81 0.69 o -5 1 1 9.20 9.09 0.61 o -4 1 1 6.44 5.53 0.42 o -3 1 1 97.42 96.70 1.49 o -2 1 1 196.39 208.49 1.38 o -1 1 1 389.96 417.38 2.14 o 0 1 1 39.88 47.27 0.91 o 1 1 1 47.13 61.11 0.73 o 2 1 1 299.47 290.90 1.63 o 3 1 1 1035.99 1127.65 7.07 o 4 1 1 7.36 6.30 0.34 o 5 1 1 18.84 20.49 0.65 o 6 1 1 34.99 36.48 0.96 o 7 1 1 70.36 74.00 1.54 o 8 1 1 43.35 47.43 1.36 o -9 2 1 0.50 0.74 0.43 o -8 2 1 3.41 4.03 0.56 o -7 2 1 11.07 11.16 0.80 o -6 2 1 23.36 24.31 1.07 o -5 2 1 251.10 249.73 3.16 o -4 2 1 8.79 9.61 0.57 o -3 2 1 19.67 16.44 0.45 o -2 2 1 245.84 241.25 1.69 o -1 2 1 2498.81 2398.86 15.04 o 0 2 1 1175.61 1254.13 8.12 o 1 2 1 1406.52 1331.71 4.39 o 2 2 1 5244.31 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4 4 1 30.50 31.54 0.55 o 5 4 1 40.31 37.46 1.16 o 6 4 1 116.64 114.84 4.04 o 7 4 1 9.56 8.96 0.70 o 8 4 1 49.36 46.53 1.54 o 9 4 1 1.20 1.89 0.52 o 10 4 1 0.01 -0.10 0.36 o -7 5 1 5.46 5.25 0.43 o -6 5 1 2.16 1.72 0.30 o -5 5 1 0.97 0.56 0.22 o -4 5 1 1.21 0.87 0.25 o -3 5 1 10.03 7.96 0.36 o -2 5 1 615.00 604.16 3.37 o -1 5 1 0.05 -0.08 0.15 o 0 5 1 232.03 233.64 2.13 o 1 5 1 3.77 3.87 0.22 o 2 5 1 106.35 109.03 2.89 o 3 5 1 44.31 47.40 0.61 o 4 5 1 387.77 403.11 3.52 o 5 5 1 89.59 96.60 2.79 o 6 5 1 51.57 52.04 1.51 o 7 5 1 40.14 38.16 1.39 o 8 5 1 12.23 12.81 0.91 o 9 5 1 14.73 16.26 1.06 o 10 5 1 4.25 4.41 0.73 o -6 6 1 17.95 16.71 0.72 o -5 6 1 2.86 2.05 0.33 o -4 6 1 11.90 10.50 0.54 o -3 6 1 37.93 35.63 0.99 o -2 6 1 18.08 17.83 0.52 o -1 6 1 90.17 85.85 1.05 o 0 6 1 322.70 338.48 1.77 o 1 6 1 29.77 32.63 0.57 o 2 6 1 87.48 88.63 1.06 o 3 6 1 37.18 39.84 0.63 o 4 6 1 86.28 94.63 4.19 o 5 6 1 147.78 149.97 4.31 o 6 6 1 42.40 39.06 1.36 o 7 6 1 69.97 66.01 1.88 o 8 6 1 6.04 6.69 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