#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/21/2012159.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_2012159_Fobs loop_ _publ_author_name 'McWilliam, Susan A.' 'Skakle, Janet M. S.' 'Low, John N.' 'Wardell, James L.' 'Garden, Simon J.' 'Pinto, Angelo C.' 'Torres, Jose C.' 'Glidewell, Christopher' _publ_section_title ; Triclinic and orthorhombic polymorphs of 2-iodo-4-nitroaniline: interplay of hydrogen bonds, nitro···I interactions and aromatic \p--\p-stacking interactions ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 942 _journal_page_last 945 _journal_volume 57 _journal_year 2001 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 67.905 _cell_angle_beta 86.956 _cell_angle_gamma 65.744 _cell_length_a 7.1647 _cell_length_b 7.9572 _cell_length_c 8.0489 _exptl_crystal_F_000 248.00 _reflns_d_resolution_high 0.7705 _[local]_cod_data_source_file sk1480Iasup2.hkl _[local]_cod_data_source_block Ia #BEGIN Tags that were not found in dictionaries: _shelx_title ' 00SRC543 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 128.24 _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 0 108.71 119.39 3.18 o 2 0 0 1312.44 1066.64 34.00 o 3 0 0 4.29 13.37 1.59 o 4 0 0 1173.51 1049.26 54.18 o 5 0 0 1327.47 1328.17 47.25 o 6 0 0 1985.73 2164.24 98.62 o 7 0 0 166.98 170.64 16.42 o 8 0 0 2.21 23.87 24.03 o -7 1 0 653.14 730.33 52.83 o -6 1 0 401.61 423.33 25.35 o -5 1 0 0.90 10.15 4.51 o -4 1 0 227.79 215.87 7.53 o -3 1 0 2265.25 2060.27 53.83 o -2 1 0 8559.59 7847.98 192.28 o -1 1 0 6239.68 6515.85 161.59 o 0 1 0 1286.58 1460.64 35.42 o 1 1 0 40.21 61.74 2.60 o 2 1 0 3371.33 3377.13 102.40 o 3 1 0 3838.75 3373.95 77.80 o 4 1 0 3248.45 2807.53 75.74 o 5 1 0 1632.78 1620.35 61.37 o 6 1 0 3.81 10.48 5.27 o 7 1 0 31.61 41.29 9.40 o 8 1 0 223.97 246.36 20.95 o -7 2 0 8.72 3.78 8.61 o -6 2 0 61.52 46.88 8.65 o -5 2 0 1177.08 1147.91 43.06 o -4 2 0 2106.20 2092.21 59.07 o -3 2 0 1364.38 1254.88 30.54 o -2 2 0 3318.22 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12.13 o 0 -5 1 369.69 311.69 13.76 o 1 -5 1 446.63 405.09 12.04 o 2 -5 1 2017.37 2191.21 80.36 o 3 -5 1 1066.32 1133.15 45.27 o 4 -5 1 212.36 209.58 22.09 o -9 -4 1 45.30 48.01 20.34 o -8 -4 1 2.33 -9.75 16.31 o -7 -4 1 271.68 266.86 15.80 o -6 -4 1 614.21 742.85 34.55 o -5 -4 1 1562.23 1644.30 61.51 o -4 -4 1 1249.56 1259.97 44.27 o -3 -4 1 586.49 657.50 19.82 o -2 -4 1 457.19 452.19 13.39 o -1 -4 1 1485.91 1336.46 66.11 o 0 -4 1 3664.40 3747.22 158.87 o 1 -4 1 1919.90 2101.88 49.21 o 2 -4 1 1024.28 1152.85 33.72 o 3 -4 1 106.28 114.18 8.62 o 4 -4 1 452.89 384.79 19.88 o 5 -4 1 429.79 407.92 31.62 o -9 -3 1 52.97 52.20 20.50 o -8 -3 1 438.85 509.64 44.06 o -7 -3 1 285.47 323.06 17.80 o -6 -3 1 973.95 968.65 42.77 o -5 -3 1 252.67 248.46 9.20 o -4 -3 1 89.42 91.91 6.90 o -3 -3 1 1775.04 1549.02 43.65 o -2 -3 1 6800.05 6577.11 246.49 o -1 -3 1 1244.42 1132.43 57.20 o 0 -3 1 3143.00 3524.55 163.89 o 1 -3 1 374.83 458.03 12.56 o 2 -3 1 924.01 803.28 24.98 o 3 -3 1 1733.19 1589.18 41.76 o 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1 6 1 162.10 204.63 7.37 o 2 6 1 727.90 762.14 28.94 o 3 6 1 2423.75 2575.91 65.06 o 4 6 1 1190.91 1351.99 46.45 o 5 6 1 401.77 462.15 20.10 o 6 6 1 2.83 9.71 4.78 o 7 6 1 40.57 37.38 7.34 o 8 6 1 303.07 246.41 25.74 o -3 7 1 384.89 341.78 28.67 o -2 7 1 111.49 81.37 13.50 o -1 7 1 206.55 231.05 15.16 o 0 7 1 214.80 231.43 12.07 o 1 7 1 1542.20 1634.90 48.07 o 2 7 1 965.69 1025.76 30.16 o 3 7 1 643.04 720.61 21.16 o 4 7 1 85.02 103.18 6.62 o 5 7 1 621.64 668.25 26.81 o 6 7 1 112.19 113.83 10.57 o 7 7 1 450.24 477.29 29.98 o 8 7 1 179.62 203.59 27.45 o -1 8 1 777.90 740.79 51.92 o 0 8 1 144.90 132.18 12.83 o 1 8 1 926.03 919.24 38.76 o 2 8 1 29.51 42.69 5.96 o 3 8 1 301.60 297.26 13.85 o 4 8 1 490.09 478.82 28.03 o 5 8 1 335.02 371.33 56.32 o 6 8 1 340.38 351.52 67.80 o 7 8 1 103.69 81.43 13.61 o 8 8 1 0.20 23.56 17.92 o 1 9 1 88.59 67.36 11.29 o 2 9 1 257.26 212.08 16.59 o 3 9 1 658.90 655.17 40.83 o 4 9 1 220.37 244.68 23.03 o 5 9 1 119.33 160.75 19.61 o 6 9 1 0.21 -12.47 14.45 o 7 9 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