#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:31:11 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181060 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/40/2214007.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_2214007_Fobs loop_ _publ_author_name 'Abhayawardhana, Anusha D.' 'Parvez, Masood' 'Sutherland, Todd C.' _publ_section_title ; Dimethyl 4-iodopyridine-2,6-dicarboxylate ; _journal_coeditor_code YA2042 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2963 _journal_page_last o2965 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 99.936 _cell_angle_beta 94.326 _cell_angle_gamma 96.790 _cell_length_a 4.2120 _cell_length_b 13.3590 _cell_length_c 19.2360 _exptl_crystal_F_000 616.00 _reflns_d_resolution_high 0.8302 _cod_data_source_file ya2042Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Compound X' _shelx_refln_list_code 4 _shelx_f_calc_maximum 181.81 _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 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483.30 138.29 o -5 4 0 412.94 490.50 218.24 o -4 4 0 1686.26 1760.24 136.58 o -3 4 0 3.65 14.16 46.46 o -2 4 0 2725.74 2776.94 80.67 o -1 4 0 5109.44 5077.93 142.24 o 0 4 0 2422.03 2412.60 107.79 o 1 4 0 7658.01 7421.40 217.18 o 2 4 0 2410.84 2342.95 96.91 o 3 4 0 179.09 238.41 86.43 o 4 4 0 49.15 252.09 137.57 o -4 5 0 67.39 111.79 129.65 o -3 5 0 1119.49 1013.47 70.78 o -2 5 0 320.08 318.77 39.08 o -1 5 0 5583.89 5734.71 191.95 o 0 5 0 2142.42 2145.77 102.70 o 1 5 0 1827.99 2013.74 179.71 o 2 5 0 1272.38 1208.38 80.60 o 3 5 0 4780.13 5021.72 228.33 o 4 5 0 726.40 746.92 208.88 o -4 6 0 318.61 441.73 154.50 o -3 6 0 1478.58 1404.83 219.68 o -2 6 0 1244.66 1243.63 263.26 o -1 6 0 596.07 578.50 55.00 o 0 6 0 9932.81 10525.45 313.72 o 1 6 0 10771.93 10316.67 490.86 o 2 6 0 390.07 315.32 98.32 o 3 6 0 48.84 129.65 87.15 o 4 6 0 1370.00 1659.50 283.79 o -4 7 0 303.82 305.07 91.90 o -3 7 0 200.02 187.01 59.51 o -2 7 0 1683.70 1503.29 144.77 o -1 7 0 11241.24 11695.20 355.31 o 0 7 0 2599.61 2534.01 122.86 o 1 7 0 4.56 -52.92 57.09 o 2 7 0 12146.40 12817.93 633.84 o 3 7 0 9436.90 10371.89 414.88 o 4 7 0 41.60 279.46 178.63 o -4 8 0 282.22 186.55 123.17 o -3 8 0 2559.50 2775.86 147.25 o -2 8 0 1773.52 1752.05 260.74 o -1 8 0 135.68 219.43 76.65 o 0 8 0 9044.14 9799.74 563.97 o 1 8 0 10247.56 10234.32 532.28 o 2 8 0 84.44 -36.01 94.36 o 3 8 0 177.05 -93.64 129.65 o -4 9 0 100.02 64.82 115.24 o -3 9 0 2.03 -81.90 78.82 o -2 9 0 2360.38 2444.07 269.38 o -1 9 0 6478.67 6313.18 241.81 o 0 9 0 376.84 270.98 83.32 o 1 9 0 0.45 200.96 151.26 o 2 9 0 1059.93 912.58 200.24 o 3 9 0 1025.15 1101.29 265.06 o -4 10 0 813.41 683.54 279.46 o -3 10 0 1618.41 1715.26 163.90 o -2 10 0 1.95 -46.24 84.15 o -1 10 0 8.38 -79.23 86.43 o 0 10 0 5263.79 5142.73 328.44 o 1 10 0 1347.33 1240.31 185.11 o 2 10 0 527.40 656.89 174.31 o 3 10 0 10.06 -136.85 244.17 o -4 11 0 2.03 21.61 187.99 o -3 11 0 30.14 -30.10 113.66 o -1 11 0 2734.22 2592.97 250.65 o 0 11 0 679.42 756.28 195.91 o 1 11 0 7.93 114.52 128.93 o 2 11 0 849.71 1135.15 251.37 o 3 11 0 35.68 -136.85 252.81 o -3 12 0 663.52 677.86 158.01 o -2 12 0 373.58 143.33 158.46 o -1 12 0 48.98 -14.41 123.17 o 0 12 0 2042.25 2307.75 285.23 o 1 12 0 91.79 308.28 214.64 o 2 12 0 1475.91 1216.54 236.97 o -3 13 0 2.83 -108.44 234.45 o -2 13 0 634.80 626.64 259.30 o -1 13 0 1.46 -107.32 151.26 o 0 13 0 2212.58 2250.84 314.04 o 1 13 0 7.84 -304.67 203.12 o 2 13 0 53.92 -56.90 265.06 o -2 14 0 1092.83 1564.43 321.96 o -1 14 0 1.69 351.49 251.37 o 0 14 0 48.74 517.15 250.65 o 1 14 0 1388.35 1439.10 309.00 o -2 15 0 49.80 432.16 332.04 o -1 15 0 1092.28 1135.15 257.14 o 0 15 0 1577.31 1452.06 329.88 o -1 -15 1 236.51 42.50 186.55 o 0 -15 1 24.20 -166.38 260.74 o 1 -15 1 183.97 252.09 288.11 o 2 -15 1 311.45 661.21 244.17 o -1 -14 1 1275.63 1034.31 294.59 o 0 -14 1 710.85 460.97 236.97 o 1 -14 1 62.90 42.50 229.77 o 2 -14 1 333.40 490.50 195.19 o -2 -13 1 489.32 892.41 243.45 o -1 -13 1 153.35 -260.02 202.40 o 0 -13 1 187.19 397.59 216.80 o 1 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