#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/84/2208429.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_2208429_Fobs loop_ _publ_author_name 'Aghabozorg, Hossein' 'Ghadermazi, Mohammad' 'Ramezanipour, Farshid' _publ_section_title ; A proton transfer compound: propane-1,3-diaminium--pyridine-2,6-dicarboxylate--pyridine-2,6-dicarboxylic acid--water (2/2/2/5) ; _journal_coeditor_code SU6259 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1143 _journal_page_last o1146 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 106.636 _cell_angle_beta 90.545 _cell_angle_gamma 106.540 _cell_length_a 7.8724 _cell_length_b 13.5336 _cell_length_c 20.9860 _exptl_crystal_F_000 956.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file su6259Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' PIVO4 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 232.97 _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 _refln_F_squared_sigma _refln_observed_status 1 0 0 1205.16 1238.42 45.96 o 2 0 0 8821.13 8655.60 135.34 o 3 0 0 1890.19 1864.09 87.26 o 4 0 0 330.70 278.31 29.02 o 5 0 0 5.44 5.51 22.24 o 6 0 0 1260.23 1226.14 69.05 o 7 0 0 22.14 6.35 25.63 o 8 0 0 239.56 189.78 30.71 o 9 0 0 1.76 47.23 188.93 o -9 1 0 1.13 43.42 173.47 o -8 1 0 42.83 38.76 155.04 o -7 1 0 40.08 6.35 25.42 o -6 1 0 979.21 1023.23 55.70 o -5 1 0 223.01 154.41 26.48 o -4 1 0 754.21 768.00 46.60 o -3 1 0 3710.30 3680.74 107.38 o -2 1 0 134.37 110.14 23.72 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254.85 254.68 53.80 o 1 3 0 10163.69 9597.28 147.84 o 2 3 0 34.94 61.42 13.56 o 3 3 0 58.20 68.84 19.70 o 4 3 0 535.95 534.38 37.91 o 5 3 0 19.11 5.72 22.66 o 6 3 0 692.73 736.23 45.96 o 7 3 0 402.88 421.49 35.37 o 8 3 0 467.50 388.03 38.12 o -9 4 0 0.06 48.08 192.74 o -8 4 0 142.28 115.22 29.23 o -7 4 0 372.86 367.90 32.62 o -6 4 0 49.53 44.06 27.11 o -5 4 0 367.60 390.14 33.68 o -4 4 0 694.57 666.12 50.62 o -3 4 0 545.85 488.21 52.74 o -2 4 0 321.13 448.81 43.00 o -1 4 0 36.72 11.23 45.33 o 0 4 0 1899.31 1931.09 96.27 o 2 4 0 1078.79 1209.61 72.23 o 3 4 0 1329.44 1303.23 65.02 o 4 4 0 45.93 78.16 20.97 o 5 4 0 298.97 265.39 33.25 o 6 4 0 106.66 124.96 25.63 o 7 4 0 6.54 43.42 174.10 o 8 4 0 4.58 121.15 175.80 o -9 5 0 22.18 97.01 171.56 o -8 5 0 49.22 41.30 165.21 o -7 5 0 2.14 39.61 158.64 o -6 5 0 893.20 926.01 58.03 o -5 5 0 1179.93 1085.29 71.17 o -4 5 0 956.01 973.88 65.02 o -3 5 0 350.07 350.75 35.58 o -2 5 0 243.73 286.78 29.65 o -1 5 0 18.52 62.27 22.24 o 0 5 0 1.79 3.92 11.22 o 1 5 0 557.71 781.98 36.01 o 2 5 0 201.84 259.04 26.48 o 3 5 0 889.97 1064.11 55.07 o 4 5 0 439.91 426.15 38.55 o 5 5 0 536.13 520.62 47.02 o 6 5 0 256.96 275.56 30.71 o 7 5 0 303.48 299.49 30.71 o -9 6 0 12.53 42.78 171.14 o -8 6 0 5.55 37.70 150.59 o -7 6 0 113.26 148.90 26.48 o -6 6 0 2060.53 2182.22 108.87 o -5 6 0 7.77 19.49 26.90 o -4 6 0 118.71 68.41 24.99 o -3 6 0 1867.46 1962.37 90.02 o -2 6 0 1048.39 1126.16 58.03 o -1 6 0 8549.49 8857.87 177.49 o 1 6 0 10.48 45.96 16.52 o 2 6 0 17.11 47.44 19.91 o 3 6 0 1002.34 1013.27 68.41 o 4 6 0 2.53 30.71 123.06 o 5 6 0 501.66 590.51 48.50 o 6 6 0 749.38 767.79 51.89 o 7 6 0 371.98 322.58 33.04 o -9 7 0 86.59 238.92 177.92 o -8 7 0 2.09 41.30 165.00 o -7 7 0 48.42 7.20 29.23 o -6 7 0 8.79 41.73 27.32 o -5 7 0 37.95 7.62 30.71 o -4 7 0 18.37 19.27 25.42 o -3 7 0 60.68 56.76 25.20 o -2 7 0 1257.15 1407.44 72.23 o -1 7 0 1174.22 1239.69 60.58 o 0 7 0 6.74 4.96 13.93 o 1 7 0 2981.44 2928.41 116.70 o 2 7 0 70.64 115.01 22.45 o 3 7 0 46.26 83.03 22.24 o 4 7 0 39.92 65.02 24.57 o 5 7 0 91.99 135.34 25.42 o 6 7 0 11.96 43.00 172.41 o 7 7 0 72.19 118.40 185.33 o -9 8 0 22.77 49.99 199.73 o -8 8 0 63.62 26.90 34.52 o -7 8 0 39.48 8.47 33.47 o -6 8 0 19.41 41.94 29.02 o -5 8 0 940.80 763.77 73.71 o -4 8 0 0.13 6.78 27.32 o -3 8 0 1846.84 2037.13 97.85 o -2 8 0 726.87 790.45 44.69 o -1 8 0 446.79 516.59 39.82 o 0 8 0 3.87 19.85 15.98 o 1 8 0 346.81 263.91 30.71 o 2 8 0 138.05 144.45 25.63 o 3 8 0 1645.00 1648.05 93.83 o 4 8 0 1116.61 1128.49 63.96 o 5 8 0 26.94 114.59 154.83 o 6 8 0 98.02 103.57 178.76 o -9 9 0 81.53 50.20 201.00 o -8 9 0 143.68 141.70 34.31 o -7 9 0 16.85 37.49 149.75 o -6 9 0 557.45 619.95 47.87 o -5 9 0 25.02 39.82 29.44 o -4 9 0 850.44 963.71 67.35 o -3 9 0 22.71 7.62 30.29 o -2 9 0 334.47 357.10 38.97 o -1 9 0 35.46 36.85 28.81 o 0 9 0 92.51 89.46 35.48 o 1 9 0 287.17 249.51 27.32 o 2 9 0 36.05 49.35 25.84 o 3 9 0 271.66 298.22 29.44 o 4 9 0 167.38 133.65 36.22 o 5 9 0 5.63 41.09 164.36 o 6 9 0 23.61 47.02 188.29 o -9 10 0 21.51 211.38 178.76 o -8 10 0 290.76 224.72 35.79 o -7 10 0 10.62 40.24 160.55 o -6 10 0 151.02 151.65 31.56 o -5 10 0 0.21 51.47 28.38 o -4 10 0 138.96 173.47 32.83 o -3 10 0 339.17 388.45 38.55 o -2 10 0 50.57 38.12 28.81 o -1 10 0 390.07 354.98 40.24 o 0 10 0 62.38 97.05 19.58 o 1 10 0 113.71 47.44 29.23 o 2 10 0 1.03 30.08 120.52 o 3 10 0 18.32 39.18 156.52 o 4 10 0 14.23 115.43 161.39 o 5 10 0 130.11 249.72 173.89 o -8 11 0 363.12 291.65 36.85 o -7 11 0 361.23 368.54 37.28 o -6 11 0 10.77 10.17 40.67 o -5 11 0 1587.67 1792.71 85.36 o -4 11 0 303.79 217.10 38.97 o -3 11 0 58.66 95.52 30.71 o -2 11 0 447.93 481.22 36.43 o -1 11 0 259.92 238.49 32.41 o 0 11 0 2.09 17.43 19.87 o 1 11 0 126.72 99.76 30.29 o 2 11 0 86.21 65.02 28.59 o 3 11 0 98.04 46.81 187.02 o 4 11 0 5.91 45.54 182.58 o -8 12 0 37.27 49.35 196.98 o -7 12 0 485.28 451.36 42.57 o -6 12 0 7.66 26.05 33.47 o -5 12 0 90.12 22.24 33.25 o -4 12 0 412.95 395.23 35.79 o -3 12 0 113.13 113.32 31.77 o -2 12 0 0.49 7.62 30.29 o -1 12 0 81.08 44.27 31.56 o 0 12 0 888.36 736.20 35.89 o 1 12 0 1.46 23.93 29.65 o 2 12 0 241.35 223.24 30.92 o 3 12 0 1.88 44.06 176.43 o -7 13 0 136.45 183.63 34.74 o -6 13 0 308.20 331.90 41.09 o -5 13 0 239.32 271.53 36.85 o -4 13 0 144.64 69.47 35.37 o -3 13 0 106.00 130.05 31.77 o -2 13 0 2.84 198.04 150.59 o -1 13 0 0.58 8.26 32.83 o 0 13 0 0.58 71.07 117.82 o 1 13 0 318.67 253.53 33.89 o 2 13 0 98.87 109.71 30.92 o 3 13 0 27.62 45.54 181.73 o -7 14 0 43.82 10.38 41.30 o -6 14 0 0.75 9.32 36.85 o -5 14 0 31.66 111.83 33.25 o -4 14 0 61.87 217.73 174.53 o -3 14 0 47.78 65.87 33.89 o -2 14 0 4.67 43.00 172.20 o -1 14 0 167.61 174.95 36.01 o 0 14 0 7.93 120.04 128.10 o 1 14 0 0.26 49.77 199.10 o -5 15 0 50.47 62.91 37.07 o -4 15 0 9.58 258.61 190.20 o -3 15 0 0.10 208.20 178.13 o -2 15 0 0.27 49.56 198.25 o -1 15 0 63.67 31.14 37.49 o 0 15 0 266.27 253.89 28.28 o 2 -16 1 3.00 54.65 218.58 o 3 -16 1 64.93 111.62 38.55 o 4 -16 1 103.73 128.57 42.15 o 0 -15 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