#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2103232.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_2103232_Fobs loop_ _publ_author_name 'Kelly, Craig J.' 'Skakle, Janet M. S.' 'Wardell, James L.' 'Wardell, Solange M. S. V.' 'Low, John N.' 'Glidewell, Christopher' _publ_section_title ; Iodo-nitroarenesulfonamides: interplay of hard and soft hydrogen bonds, I···O interactions and aromatic \p···\p stacking interactions ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 94 _journal_page_last 108 _journal_volume 58 _journal_year 2002 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 113.471 _cell_angle_beta 100.718 _cell_angle_gamma 97.371 _cell_length_a 8.1228 _cell_length_b 13.0723 _cell_length_c 14.4738 _exptl_crystal_F_000 784.00 _reflns_d_resolution_high 0.8104 _[local]_cod_data_source_file na0127VIsup7.hkl _[local]_cod_data_source_block VI #BEGIN Tags that were not found in dictionaries: _shelx_title jsh6 _shelx_refln_list_code 4 _shelx_F_calc_maximum 224.75 _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_ 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1814.63 1836.42 133.08 o -4 10 0 380.57 389.93 63.41 o -3 10 0 6301.85 6286.44 239.57 o -2 10 0 10903.83 11383.97 450.37 o -1 10 0 1608.90 1559.55 59.60 o 0 10 0 59.24 73.01 12.37 o 1 10 0 21.46 45.67 20.78 o 2 10 0 2482.48 2412.69 121.42 o 3 10 0 125.39 120.34 26.37 o 4 10 0 2067.63 2095.03 227.34 o 5 10 0 928.42 887.26 82.75 o -7 11 0 0.44 -4.82 26.13 o -6 11 0 3272.20 3327.52 204.95 o -5 11 0 3712.61 3970.39 265.54 o -4 11 0 37.03 68.81 20.61 o -3 11 0 2045.19 2048.20 119.09 o -2 11 0 3469.51 3559.08 148.18 o -1 11 0 2125.32 2120.25 81.44 o 0 11 0 130.30 134.85 19.42 o 1 11 0 5367.01 5428.82 314.62 o 2 11 0 821.22 808.93 60.85 o 3 11 0 270.52 253.55 37.91 o 4 11 0 47.49 71.00 30.54 o -6 12 0 2.64 2.16 32.36 o -5 12 0 629.63 617.23 77.16 o -4 12 0 321.29 280.66 42.45 o -3 12 0 98.03 83.41 20.17 o -2 12 0 1885.93 1827.02 80.36 o -1 12 0 3792.36 3660.33 189.88 o 0 12 0 26.20 15.55 16.06 o 1 12 0 62.23 50.83 20.76 o 2 12 0 15.89 27.32 24.97 o 3 12 0 159.77 145.75 49.36 o -6 13 0 0.39 22.25 33.37 o -5 13 0 1963.55 1972.72 225.70 o -4 13 0 3097.19 3398.03 485.49 o -3 13 0 486.61 446.32 60.21 o -2 13 0 859.05 767.65 77.09 o -1 13 0 268.57 217.86 32.94 o 0 13 0 623.41 538.48 50.41 o 1 13 0 46.80 3.98 20.91 o 2 13 0 1247.41 1092.33 152.24 o -5 14 0 32.96 53.68 44.34 o -4 14 0 928.09 865.00 180.97 o -3 14 0 183.56 214.79 36.63 o -2 14 0 17.98 -1.85 28.04 o -1 14 0 1612.31 1402.35 87.69 o 0 14 0 483.94 402.12 44.36 o 1 14 0 86.53 78.30 36.91 o 1 -15 1 16.28 32.24 25.73 o 2 -15 1 299.38 224.96 35.44 o 3 -15 1 1957.66 1674.52 136.37 o -1 -14 1 42.29 44.79 30.94 o 0 -14 1 3277.28 3173.47 225.06 o 1 -14 1 1360.51 1287.23 96.81 o 2 -14 1 102.45 64.63 28.02 o 3 -14 1 538.77 492.03 53.64 o 4 -14 1 920.44 883.00 174.56 o 5 -14 1 16.65 0.00 46.34 o -3 -13 1 575.93 497.97 88.13 o -2 -13 1 2244.21 2157.55 301.70 o -1 -13 1 133.31 172.39 34.53 o 0 -13 1 923.88 892.12 118.45 o 1 -13 1 604.78 528.97 48.85 o 2 -13 1 19.93 33.14 16.40 o 3 -13 1 408.37 381.85 60.67 o 4 -13 1 3125.71 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