#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2013515.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_2013515_Fobs loop_ _publ_author_name 'Lah, Nina' 'Leban, Ivan' _publ_section_title ; 4-Aminopyridinium hydrogen maleate ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o537 _journal_page_last o538 _journal_volume 59 _journal_year 2003 _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 96.840 _cell_angle_gamma 90.000 _cell_length_a 8.0029 _cell_length_b 5.4952 _cell_length_c 10.9280 _exptl_crystal_F_000 220.00 _reflns_d_resolution_high 0.7800 _[local]_cod_data_source_file sk1655Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' k147 in P 21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 42.54 _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 3 0 0 238.98 234.12 4.59 o 4 0 0 294.64 283.94 7.00 o 5 0 0 42.60 40.27 1.15 o 6 0 0 0.35 -0.03 0.18 o 7 0 0 3.40 3.31 0.26 o 8 0 0 24.05 24.65 1.03 o 9 0 0 22.35 22.36 1.32 o 10 0 0 19.45 18.51 2.11 o 1 1 0 203.48 194.23 3.51 o 3 1 0 18.45 19.35 0.34 o 4 1 0 105.03 106.26 1.58 o 5 1 0 17.54 17.45 0.34 o 6 1 0 67.01 68.84 1.36 o 7 1 0 34.94 35.35 0.99 o 8 1 0 12.98 11.26 0.47 o 9 1 0 13.48 12.59 0.75 o 10 1 0 5.72 6.35 1.00 o 0 2 0 676.92 630.31 15.91 o 1 2 0 56.60 58.32 1.09 o 2 2 0 27.28 27.22 0.52 o 3 2 0 43.61 46.61 0.81 o 4 2 0 1310.29 1370.32 27.06 o 5 2 0 116.94 118.02 1.91 o 6 2 0 8.75 7.97 0.56 o 7 2 0 17.26 17.29 0.51 o 8 2 0 17.18 16.72 1.00 o 9 2 0 30.42 31.50 2.11 o 1 3 0 164.57 169.98 2.54 o 2 3 0 100.76 99.96 1.73 o 3 3 0 55.50 56.27 1.23 o 4 3 0 35.43 36.63 0.77 o 5 3 0 64.33 65.34 1.14 o 6 3 0 60.22 60.55 1.35 o 7 3 0 18.05 18.60 0.65 o 8 3 0 17.59 17.28 0.97 o 9 3 0 1.27 -0.18 0.67 o 0 4 0 13.17 14.84 0.58 o 1 4 0 298.29 298.06 4.58 o 2 4 0 30.35 31.09 0.63 o 3 4 0 184.34 185.57 3.40 o 4 4 0 58.86 59.42 1.39 o 5 4 0 75.82 75.69 1.98 o 6 4 0 14.51 13.17 1.09 o 7 4 0 3.87 3.78 0.65 o 8 4 0 25.15 23.24 1.32 o 1 5 0 306.87 322.40 6.26 o 2 5 0 71.00 69.99 1.52 o 3 5 0 1.66 0.78 0.23 o 4 5 0 19.33 17.37 1.09 o 5 5 0 15.13 14.67 1.01 o 6 5 0 1.56 0.40 0.41 o 7 5 0 4.97 2.82 0.62 o 0 6 0 231.28 249.76 8.87 o 1 6 0 12.35 13.02 0.60 o 2 6 0 1.75 2.07 0.41 o 3 6 0 53.42 56.84 2.18 o 4 6 0 2.11 2.60 0.41 o 5 6 0 4.47 4.22 0.52 o 1 7 0 1.14 0.56 0.70 o -10 0 1 2.23 1.70 1.85 o -9 0 1 0.10 -0.73 1.23 o -8 0 1 0.17 0.29 0.23 o -7 0 1 20.53 20.16 0.82 o -6 0 1 9.87 11.18 0.47 o -5 0 1 75.40 79.60 1.85 o -4 0 1 128.68 124.31 2.63 o -3 0 1 64.56 70.81 1.65 o -1 0 1 23.17 25.88 1.12 o 1 0 1 188.16 181.90 6.40 o 2 0 1 138.70 125.45 3.30 o 3 0 1 28.35 25.44 0.59 o 4 0 1 158.41 158.15 3.22 o 5 0 1 377.62 370.85 7.21 o 6 0 1 35.72 37.43 1.06 o 7 0 1 117.39 117.18 3.12 o 8 0 1 8.19 8.07 0.70 o 9 0 1 14.55 10.62 1.47 o 10 0 1 3.33 7.13 1.20 o -10 1 1 20.42 21.12 2.01 o -9 1 1 16.66 17.01 1.05 o -8 1 1 0.88 0.86 0.23 o -7 1 1 45.55 47.87 1.19 o -6 1 1 3.19 3.16 0.23 o -5 1 1 196.11 200.74 3.05 o -4 1 1 161.72 165.17 2.38 o -3 1 1 187.00 175.49 3.11 o -1 1 1 583.07 573.78 13.53 o 0 1 1 658.50 525.40 90.25 o 1 1 1 25.92 22.89 0.55 o 2 1 1 998.62 973.37 16.96 o 3 1 1 918.99 921.63 14.56 o 4 1 1 37.33 39.57 0.62 o 5 1 1 129.93 132.31 1.97 o 6 1 1 40.45 42.64 0.90 o 7 1 1 23.93 23.69 1.16 o 8 1 1 30.84 30.80 1.85 o 9 1 1 4.21 3.86 0.54 o -9 2 1 7.00 4.90 0.62 o -8 2 1 74.50 78.88 2.67 o -7 2 1 114.53 119.68 2.60 o -6 2 1 30.59 30.37 0.65 o -5 2 1 152.85 154.24 2.55 o -4 2 1 1081.85 1126.37 15.75 o -3 2 1 93.88 102.98 1.57 o -2 2 1 321.70 331.94 6.44 o -1 2 1 134.89 132.96 2.72 o 0 2 1 206.65 204.33 3.64 o 1 2 1 528.79 529.37 9.53 o 2 2 1 109.02 103.00 1.58 o 3 2 1 198.12 206.29 2.98 o 4 2 1 86.31 87.98 1.25 o 5 2 1 3.17 2.84 0.18 o 6 2 1 49.19 50.62 1.13 o 7 2 1 8.41 8.33 0.50 o 8 2 1 0.37 0.38 0.81 o 9 2 1 0.16 0.48 0.43 o -9 3 1 7.59 7.98 0.76 o -8 3 1 20.61 17.54 1.11 o -7 3 1 5.06 5.07 0.73 o -6 3 1 755.50 792.90 17.26 o -5 3 1 82.88 84.15 1.41 o -4 3 1 28.50 27.49 0.61 o -3 3 1 215.17 213.64 4.78 o -2 3 1 73.39 72.46 1.19 o -1 3 1 286.54 293.37 5.12 o 0 3 1 190.11 190.43 4.41 o 1 3 1 17.42 17.05 0.34 o 2 3 1 148.47 147.73 2.37 o 3 3 1 79.72 83.09 1.34 o 4 3 1 99.36 101.68 1.67 o 5 3 1 52.67 52.69 1.27 o 6 3 1 47.73 47.29 1.17 o 7 3 1 31.34 28.09 1.26 o 8 3 1 1.34 1.64 0.59 o 9 3 1 3.06 2.73 0.53 o -8 4 1 87.74 86.00 3.41 o -7 4 1 13.97 11.76 0.65 o -6 4 1 1.86 1.62 0.51 o -5 4 1 3.68 3.17 0.27 o -4 4 1 255.61 258.74 5.36 o -3 4 1 106.55 109.08 2.41 o -2 4 1 10.96 11.92 0.32 o -1 4 1 27.82 29.75 0.60 o 0 4 1 19.76 20.23 0.46 o 1 4 1 14.07 14.36 0.36 o 2 4 1 89.20 89.49 1.61 o 3 4 1 48.82 48.54 0.94 o 4 4 1 117.04 113.70 2.63 o 5 4 1 6.21 5.69 0.60 o 6 4 1 4.04 3.11 0.35 o 7 4 1 9.67 8.80 0.70 o 8 4 1 7.90 8.92 0.91 o -7 5 1 4.81 5.13 0.79 o -6 5 1 17.36 17.01 1.03 o -5 5 1 4.51 4.88 1.16 o -4 5 1 2.70 2.97 0.60 o -3 5 1 22.46 21.29 1.26 o -2 5 1 177.66 182.68 3.67 o -1 5 1 1.94 2.32 0.23 o 0 5 1 1.42 1.82 0.20 o 1 5 1 15.70 13.93 0.37 o 2 5 1 26.57 24.69 0.67 o 3 5 1 68.12 66.93 1.45 o 4 5 1 1.02 1.19 0.60 o 5 5 1 14.85 14.31 0.76 o 6 5 1 40.98 45.30 2.82 o 7 5 1 2.90 3.11 0.76 o -5 6 1 0.59 1.61 0.56 o -4 6 1 7.34 7.77 1.47 o -3 6 1 8.87 7.95 0.68 o -2 6 1 2.85 1.91 0.44 o -1 6 1 70.52 77.30 2.23 o 0 6 1 39.29 41.37 1.56 o 1 6 1 31.09 30.18 1.43 o 2 6 1 10.29 8.56 0.66 o 3 6 1 0.01 0.15 0.79 o 4 6 1 16.36 16.20 0.80 o 5 6 1 3.94 3.05 0.61 o 0 7 1 0.49 -0.56 1.35 o -10 0 2 5.66 5.01 1.58 o -9 0 2 31.47 33.40 2.26 o -8 0 2 0.06 0.09 0.32 o -7 0 2 126.25 129.00 3.56 o -6 0 2 17.82 18.66 0.59 o -5 0 2 10.56 10.18 0.35 o -4 0 2 1.54 1.67 0.18 o -3 0 2 28.51 28.94 0.68 o -2 0 2 21.88 23.12 0.65 o -1 0 2 1809.39 1826.69 110.42 o 1 0 2 1076.29 1091.02 29.80 o 2 0 2 15.56 13.42 0.35 o 3 0 2 859.98 837.93 17.92 o 4 0 2 0.00 0.00 0.12 o 5 0 2 44.22 45.71 0.94 o 6 0 2 28.94 26.50 0.76 o 7 0 2 51.86 54.60 1.56 o 8 0 2 1.45 0.56 0.41 o 9 0 2 2.34 1.96 0.65 o -10 1 2 33.61 31.30 1.88 o -9 1 2 54.78 59.29 3.80 o -8 1 2 17.23 15.80 1.48 o -7 1 2 22.04 22.72 0.56 o -6 1 2 39.33 42.14 0.87 o -5 1 2 97.15 100.44 1.80 o -4 1 2 37.84 38.78 0.65 o -3 1 2 332.56 318.91 9.63 o -2 1 2 971.70 939.56 19.10 o -1 1 2 311.55 297.63 6.70 o 0 1 2 121.29 123.28 2.20 o 1 1 2 866.73 832.83 12.74 o 2 1 2 286.60 269.19 3.79 o 3 1 2 74.89 77.99 1.18 o 4 1 2 36.89 35.56 0.62 o 5 1 2 194.61 193.78 2.68 o 6 1 2 13.96 14.99 0.47 o 7 1 2 20.54 20.19 0.73 o 8 1 2 11.11 10.17 1.00 o 9 1 2 42.43 45.08 1.77 o -9 2 2 7.13 5.81 0.79 o -8 2 2 74.03 79.00 2.96 o -7 2 2 12.93 13.23 1.48 o -6 2 2 56.28 56.72 1.25 o -5 2 2 25.49 26.06 0.56 o -4 2 2 423.32 432.98 6.67 o -3 2 2 599.43 632.45 13.65 o -2 2 2 119.09 125.37 2.46 o -1 2 2 248.49 231.26 4.60 o 0 2 2 624.81 598.70 10.61 o 1 2 2 195.30 198.56 2.95 o 2 2 2 120.57 118.58 1.80 o 3 2 2 151.73 161.76 2.32 o 4 2 2 2.32 2.07 0.15 o 5 2 2 42.19 44.06 0.94 o 6 2 2 53.71 55.31 1.35 o 7 2 2 77.35 78.91 2.20 o 8 2 2 31.21 32.09 1.26 o 9 2 2 0.74 0.48 0.45 o -9 3 2 0.23 1.17 0.65 o -8 3 2 14.44 12.18 0.72 o -7 3 2 42.36 39.78 1.45 o -6 3 2 3.08 2.44 0.31 o -5 3 2 126.86 127.28 2.53 o -4 3 2 5.91 5.40 0.25 o -3 3 2 4.91 5.39 0.51 o -2 3 2 36.37 38.48 0.74 o -1 3 2 276.31 276.96 5.52 o 0 3 2 6.23 5.44 0.32 o 1 3 2 252.48 268.57 6.17 o 2 3 2 150.97 148.05 2.46 o 3 3 2 77.78 80.72 1.35 o 4 3 2 16.22 14.80 0.36 o 5 3 2 13.03 11.71 0.37 o 6 3 2 30.87 29.04 0.73 o 7 3 2 1.48 0.42 0.49 o 8 3 2 17.70 15.92 1.23 o -8 4 2 49.36 47.09 2.32 o -7 4 2 18.22 16.00 0.73 o -6 4 2 3.47 2.78 0.35 o -5 4 2 10.71 10.11 0.41 o -4 4 2 113.00 111.24 2.24 o -3 4 2 1.58 1.61 0.67 o 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2.22 o -2 4 3 36.28 37.31 0.80 o -1 4 3 161.36 167.91 3.51 o 0 4 3 21.88 22.60 0.67 o 1 4 3 57.56 60.48 1.05 o 2 4 3 58.96 58.73 1.04 o 3 4 3 128.14 123.20 2.50 o 4 4 3 29.74 26.84 0.71 o 5 4 3 9.11 6.64 0.66 o 6 4 3 11.01 10.60 1.03 o 7 4 3 23.12 22.61 0.89 o -7 5 3 9.53 8.18 0.73 o -6 5 3 21.97 21.18 1.17 o -5 5 3 1.76 2.08 0.47 o -4 5 3 4.42 4.07 0.34 o -3 5 3 31.68 32.08 1.24 o -2 5 3 13.07 13.46 0.55 o -1 5 3 42.41 42.57 1.44 o 0 5 3 55.71 58.92 1.97 o 1 5 3 55.20 55.48 1.28 o 2 5 3 68.15 67.06 2.59 o 3 5 3 2.40 2.90 0.35 o 4 5 3 44.46 43.48 2.44 o 5 5 3 18.15 18.03 0.89 o 6 5 3 9.78 8.20 0.72 o -5 6 3 10.32 8.24 1.70 o -4 6 3 8.92 11.06 1.64 o -3 6 3 19.45 19.94 1.42 o -2 6 3 11.35 10.17 0.58 o -1 6 3 10.17 8.32 1.60 o 0 6 3 32.89 33.64 2.38 o 1 6 3 20.76 19.76 0.97 o 2 6 3 30.57 33.09 1.12 o 3 6 3 5.40 5.58 0.63 o 4 6 3 19.32 20.64 0.99 o -10 0 4 2.63 2.02 0.82 o -9 0 4 30.69 33.25 1.88 o -8 0 4 3.86 3.17 0.82 o -7 0 4 32.57 32.87 1.53 o -6 0 4 10.74 9.56 0.47 o -5 0 4 199.18 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