#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/27/2212713.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_2212713_Fobs loop_ _publ_author_name 'Walji, Dhiran V. B.' 'Storey, John M. D.' 'Harrison, William T. A.' _publ_section_title ; 1-(4-Iodobutyl)pyrimidin-1-ium iodide ; _journal_coeditor_code TK2131 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1222 _journal_page_last o1223 _journal_volume 63 _journal_year 2007 _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 97.329 _cell_angle_gamma 90.000 _cell_length_a 16.9178 _cell_length_b 9.1694 _cell_length_c 7.6303 _exptl_crystal_F_000 720.00 _reflns_d_resolution_high 0.7686 _[local]_cod_data_source_file tk2131Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' DHIRAN DW22 SOTON DATA' _shelx_refln_list_code 4 _shelx_f_calc_maximum 418.99 _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 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1 0 426.92 435.30 26.42 o 13 1 0 5.91 0.18 18.84 o 14 1 0 4150.99 4360.59 130.83 o 15 1 0 3889.88 4433.72 138.92 o 16 1 0 2792.34 2802.61 101.44 o 17 1 0 1922.63 1851.35 108.76 o 18 1 0 532.68 513.45 54.44 o 19 1 0 58.00 95.20 123.40 o 20 1 0 548.02 602.62 125.43 o 21 1 0 546.13 443.90 115.81 o 0 2 0 78754.84 79400.68 1122.74 o 1 2 0 3714.65 3666.08 46.19 o 2 2 0 25896.73 26212.58 297.72 o 3 2 0 12493.64 12392.28 151.04 o 4 2 0 4698.59 4565.40 61.84 o 5 2 0 37132.09 37158.88 475.26 o 6 2 0 12.56 -8.63 8.63 o 7 2 0 10231.15 9693.38 129.37 o 8 2 0 10962.74 10994.07 157.66 o 9 2 0 2254.95 2094.67 43.73 o 10 2 0 16648.85 16388.69 220.90 o 11 2 0 377.62 367.27 26.21 o 12 2 0 7891.86 7800.66 168.71 o 13 2 0 7137.37 7161.32 195.90 o 14 2 0 4326.59 4516.30 151.52 o 15 2 0 6341.54 6419.23 223.24 o 16 2 0 298.00 303.92 34.26 o 17 2 0 4073.89 3929.29 213.49 o 18 2 0 1386.78 1313.62 125.77 o 19 2 0 2515.15 2762.66 234.70 o 20 2 0 1184.72 1136.99 128.00 o 21 2 0 114.20 51.33 78.35 o 1 3 0 12672.75 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181.40 o 12 4 0 34535.64 35538.86 738.41 o 13 4 0 322.46 305.06 41.03 o 14 4 0 291.69 294.34 36.10 o 15 4 0 6413.62 6516.25 217.49 o 16 4 0 25.43 27.84 59.17 o 17 4 0 9720.13 9921.18 542.72 o 18 4 0 1298.29 1090.57 122.79 o 19 4 0 606.37 644.99 113.83 o 20 4 0 6082.65 6110.43 437.44 o 1 5 0 2014.31 2023.33 32.13 o 2 5 0 11482.80 11684.42 126.64 o 3 5 0 10665.18 10749.54 110.09 o 4 5 0 229.08 236.40 14.43 o 5 5 0 569.21 544.60 17.72 o 6 5 0 2448.52 2430.21 39.54 o 7 5 0 2092.82 2097.01 36.62 o 8 5 0 8205.69 8335.62 134.19 o 9 5 0 120.84 119.97 19.83 o 10 5 0 3025.20 2953.66 78.05 o 11 5 0 4088.25 4039.68 112.73 o 12 5 0 97.12 137.84 27.60 o 13 5 0 3101.24 3132.29 110.30 o 14 5 0 11.91 21.87 46.45 o 15 5 0 379.18 382.92 59.47 o 16 5 0 5539.67 5737.39 273.00 o 17 5 0 658.66 734.93 124.82 o 18 5 0 149.22 151.93 77.50 o 19 5 0 41.83 29.57 81.57 o 0 6 0 2589.44 2665.30 63.16 o 1 6 0 2798.03 2843.06 44.32 o 2 6 0 10378.33 10550.66 127.88 o 3 6 0 6517.15 6694.87 80.61 o 4 6 0 4346.72 4561.12 75.99 o 5 6 0 3005.80 3176.58 52.08 o 6 6 0 2070.32 2081.09 42.09 o 7 6 0 10914.90 10913.50 157.41 o 8 6 0 1284.42 1278.28 54.59 o 9 6 0 1261.75 1310.81 50.01 o 10 6 0 3234.34 3152.44 188.85 o 11 6 0 2771.36 2714.07 97.52 o 12 6 0 7769.58 8290.00 257.38 o 13 6 0 61.43 66.84 29.82 o 14 6 0 290.73 245.78 48.64 o 15 6 0 2003.26 1813.44 134.00 o 16 6 0 5.34 -73.50 73.50 o 17 6 0 3417.81 3367.36 227.68 o 18 6 0 5.96 54.30 80.05 o 1 7 0 260.68 217.53 19.70 o 2 7 0 11799.88 11844.72 192.54 o 3 7 0 24136.08 24649.33 372.78 o 4 7 0 1604.46 1511.02 44.22 o 5 7 0 2957.79 2933.43 79.16 o 6 7 0 3806.77 3745.32 77.92 o 7 7 0 2966.32 2943.60 76.89 o 8 7 0 10702.84 10590.74 255.85 o 9 7 0 987.50 989.52 56.43 o 10 7 0 3413.05 3351.98 114.39 o 11 7 0 7689.47 7881.60 281.90 o 12 7 0 11.92 -20.86 40.86 o 13 7 0 2653.90 2527.24 137.32 o 14 7 0 210.25 67.50 71.59 o 15 7 0 1568.65 1477.64 133.37 o 16 7 0 6873.54 7146.81 445.25 o 17 7 0 1390.39 1014.07 126.93 o 0 8 0 18572.56 19540.58 776.68 o 1 8 0 2638.56 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4 10 0 58.44 102.69 55.30 o 5 10 0 2512.28 2390.74 121.23 o 6 10 0 327.71 291.58 76.29 o 7 10 0 75.08 23.86 40.47 o 8 10 0 1201.56 1090.88 81.34 o 9 10 0 315.73 351.17 106.77 o 10 10 0 1080.87 997.31 95.42 o 11 10 0 544.57 405.16 88.33 o 1 11 0 4633.43 4952.10 207.19 o 2 11 0 1086.25 792.01 81.15 o 3 11 0 1194.11 1022.31 103.14 o 4 11 0 7737.32 7994.66 336.39 o 5 11 0 2093.97 2100.25 134.26 o 6 11 0 757.11 939.20 92.00 o 7 11 0 216.99 103.28 72.26 o 8 11 0 259.12 262.03 92.70 o -21 1 1 555.54 773.93 187.75 o -20 1 1 2799.91 2510.70 226.03 o -19 1 1 6205.17 6888.13 460.15 o -18 1 1 2956.77 3027.20 220.28 o -17 1 1 2905.09 3295.86 195.20 o -16 1 1 184.83 196.10 31.04 o -15 1 1 6041.60 6257.47 211.41 o -14 1 1 19598.79 20483.37 450.53 o -13 1 1 579.57 585.52 25.14 o -12 1 1 3396.06 3497.38 60.92 o -11 1 1 8950.08 9030.50 127.20 o -10 1 1 6518.07 6574.68 128.39 o -9 1 1 50866.80 48855.83 606.52 o -8 1 1 79.70 109.28 16.61 o -7 1 1 2.89 26.50 4.52 o -6 1 1 30290.31 29998.75 439.71 o -5 1 1 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