#------------------------------------------------------------------------------ #$Date: 2013-10-24 17:51:33 +0300 (Thu, 24 Oct 2013) $ #$Revision: 89414 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/84/2238439.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_2238439_Fobs loop_ _publ_author_name 'Kammer, Michael N.' 'Koplitz, Lynn V.' 'Mague, Joel T.' _publ_section_title ; 2-Cyano-1-methylpyridinium iodide ; _journal_coeditor_code TK5240 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1281 _journal_volume 69 _journal_year 2013 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 9.5785 _cell_length_b 8.5687 _cell_length_c 20.2229 _exptl_crystal_F_000 928.00 _reflns_d_resolution_high 0.7407 _[local]_cod_data_source_file tk5240Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' lk107_1m in Pbca' _shelx_refln_list_code 4 _shelx_f_calc_maximum 318.02 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc 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287.92 o -4 -1 0 6481.64 6327.22 317.22 o -4 -1 0 6481.64 5937.88 271.27 o -4 -1 0 9703.50 8917.48 411.07 o 4 1 0 9703.50 9466.33 396.85 o -4 -1 0 9703.50 9822.58 385.78 o 4 1 0 9703.50 9723.42 421.88 o -4 1 0 9703.50 10084.57 384.77 o -4 1 0 9703.50 10077.63 399.83 o 4 1 0 9703.50 9584.12 444.88 o -4 -1 0 9703.50 9040.10 417.98 o 4 1 0 9703.50 9188.05 413.39 o 4 -1 0 9703.50 9446.55 439.79 o -4 -1 0 9703.50 9638.31 399.87 o 4 -1 0 9703.50 9306.99 406.90 o -4 1 0 9703.50 9477.89 413.97 o 6 1 0 217.65 177.09 42.19 o -6 1 0 217.65 138.55 41.33 o -6 -1 0 217.65 202.33 48.40 o 6 1 0 217.65 246.75 46.88 o 6 -1 0 217.65 247.53 39.87 o -6 -1 0 217.65 216.81 55.41 o 6 -1 0 217.65 207.54 47.01 o 6 1 0 217.65 195.76 40.46 o -6 -1 0 217.65 171.30 52.86 o 6 1 0 217.65 157.58 42.14 o 6 -1 0 217.65 151.09 36.90 o -6 1 0 217.65 179.82 52.47 o -6 -1 0 217.65 256.12 43.50 o -6 -1 0 325.84 269.33 57.10 o 6 -1 0 325.84 253.84 53.66 o 6 -1 0 325.84 383.61 62.23 o -6 1 0 325.84 243.95 54.49 o -6 -1 0 325.84 274.51 46.80 o 6 1 0 325.84 234.14 55.44 o -6 1 0 325.84 333.24 47.13 o -6 -1 0 325.84 257.91 52.58 o 6 1 0 325.84 245.71 60.20 o 6 1 0 325.84 394.69 58.56 o -6 1 0 325.84 356.29 50.02 o -6 -1 0 325.84 286.45 44.97 o 6 1 0 325.84 315.84 48.10 o -8 1 0 3771.49 3585.01 236.72 o -8 1 0 3771.49 4269.68 227.20 o 8 -1 0 3771.49 4098.91 242.77 o 8 1 0 3771.48 3730.76 261.25 o -8 -1 0 3771.48 3561.21 223.37 o 8 1 0 3771.48 3366.28 234.85 o 8 -1 0 3771.49 3795.45 259.24 o -8 -1 0 3771.48 3698.14 239.41 o 8 -1 0 2519.24 2813.24 172.99 o -8 1 0 2519.24 2621.25 191.41 o 8 -1 0 2519.24 2554.98 177.05 o -8 1 0 2519.24 2377.38 200.07 o -8 -1 0 2519.23 2314.63 203.07 o 8 1 0 2519.23 2240.26 161.22 o -8 -1 0 2519.23 2424.54 189.82 o 8 1 0 2519.23 2579.11 178.33 o 10 1 0 1218.35 1184.96 148.13 o 10 -1 0 1218.36 1217.32 149.21 o -10 -1 0 1218.35 1249.00 140.62 o 10 1 0 1218.35 1081.96 130.55 o 10 -1 0 1218.36 1287.18 137.25 o -10 1 0 1218.36 1210.32 138.25 o -10 -1 0 813.82 707.54 118.83 o -10 1 0 813.83 882.87 132.39 o 10 1 0 813.82 933.61 105.41 o 10 1 0 813.82 790.84 104.40 o 10 -1 0 813.83 808.59 108.27 o -10 1 0 813.83 718.54 108.07 o 12 1 0 129.14 118.29 58.82 o 12 -1 0 129.14 105.68 61.78 o 12 -1 0 129.14 133.58 63.20 o -12 1 0 129.14 134.76 84.10 o -12 -1 0 129.14 148.97 76.45 o 12 1 0 86.26 -42.06 42.06 o -12 1 0 86.26 68.79 52.01 o -12 1 0 86.26 187.02 69.75 o -12 -1 0 86.26 34.10 45.18 o 12 -1 0 86.26 93.93 63.37 o 0 2 0 29974.51 31271.51 1263.36 o 0 -2 0 29974.51 32420.28 1293.06 o 0 2 0 29974.51 36489.49 1294.25 o 0 -2 0 29974.51 30542.30 1165.37 o 0 2 0 29974.51 32526.13 1319.37 o 0 -2 0 29974.51 32067.06 1166.92 o 0 -2 0 44874.05 48909.16 1868.74 o 0 2 0 44874.05 45286.47 1692.81 o 0 -2 0 44874.05 47405.43 1898.06 o 0 -2 0 44874.05 47390.44 1820.99 o 0 2 0 44874.05 47670.69 1692.61 o 0 2 0 44874.05 46271.88 1898.39 o 0 2 0 44874.05 47865.77 1869.93 o 2 2 0 10448.89 10825.36 473.73 o -2 -2 0 10448.89 10343.37 426.26 o -2 -2 0 10448.89 10289.04 468.88 o 2 2 0 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