#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/31/2223128.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_2223128_Fobs loop_ _publ_author_name 'Smith, Graham' 'Wermuth, Urs D.' _publ_section_title ; 2,4-Diiodoaniline ; _journal_coeditor_code IS2440 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2108 _journal_volume 65 _journal_year 2009 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 4.3870 _cell_length_b 10.9626 _cell_length_c 16.9778 _exptl_crystal_F_000 616.00 _reflns_d_resolution_high 0.7698 _[local]_cod_data_source_file is2440Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' gs08gs59 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 303.48 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_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' 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 2 0 0 40932.94 39376.22 328.82 o 4 0 0 660.74 707.27 33.37 o 1 1 0 73.88 101.83 5.33 o 2 1 0 3.44 20.50 5.80 o 3 1 0 5751.04 5695.18 57.06 o 4 1 0 63.06 72.96 13.83 o 5 1 0 448.87 471.89 26.49 o 1 2 0 65962.31 61604.75 356.59 o 2 2 0 6291.64 6187.19 46.12 o 3 2 0 1055.20 1070.78 17.77 o 4 2 0 4817.70 4915.96 54.77 o 5 2 0 108.78 123.45 19.67 o 1 3 0 346.19 377.89 11.07 o 2 3 0 7997.30 7852.26 43.37 o 3 3 0 962.68 956.14 18.87 o 4 3 0 5582.74 5523.49 61.40 o 5 3 0 134.31 130.85 24.14 o 1 4 0 919.21 1051.94 16.95 o 2 4 0 2127.70 2160.73 19.61 o 3 4 0 3519.98 3457.06 36.82 o 4 4 0 1382.15 1427.95 32.00 o 5 4 0 3067.02 3078.10 59.65 o 1 5 0 1904.98 1851.34 30.67 o 2 5 0 2595.91 2521.36 17.06 o 3 5 0 4381.87 4282.98 31.35 o 4 5 0 583.67 589.34 26.36 o 5 5 0 755.25 725.21 36.36 o 1 6 0 19796.97 19562.89 132.91 o 2 6 0 5303.21 5286.30 54.94 o 3 6 0 3832.98 3796.29 36.83 o 4 6 0 99.84 130.90 22.03 o 5 6 0 137.96 160.96 51.34 o 1 7 0 1498.21 1450.22 30.94 o 2 7 0 9.22 23.63 13.21 o 3 7 0 2177.45 2064.32 34.42 o 4 7 0 1.26 4.28 20.05 o 0 8 0 9191.34 8978.90 137.86 o 1 8 0 15007.13 14789.60 108.58 o 2 8 0 1918.40 1881.23 38.24 o 3 8 0 2860.91 2862.23 50.42 o 4 8 0 42.62 78.58 31.13 o 1 9 0 595.11 565.29 33.81 o 2 9 0 1718.10 1708.46 44.16 o 3 9 0 1813.43 1727.18 39.27 o 4 9 0 660.40 687.63 56.70 o 0 10 0 1312.84 1244.16 65.39 o 1 10 0 49.72 34.63 25.26 o 2 10 0 939.66 936.06 39.54 o 3 10 0 905.81 952.24 37.85 o 4 10 0 238.27 321.96 51.53 o 1 11 0 39.82 65.27 27.75 o 2 11 0 1715.38 1629.93 56.40 o 3 11 0 371.32 458.69 32.19 o 0 12 0 22.83 22.20 37.11 o 1 12 0 1463.98 1393.69 56.80 o 2 12 0 479.08 421.08 39.24 o 3 12 0 113.68 142.64 29.32 o 1 13 0 54.83 57.76 32.30 o 2 13 0 96.07 54.55 33.96 o 0 14 0 3354.79 3470.76 130.93 o 1 14 0 86.51 95.12 37.83 o 1 0 1 10341.02 10261.91 64.78 o 2 0 1 12370.48 12328.33 52.65 o 3 0 1 8631.08 8741.66 91.79 o 4 0 1 1559.77 1594.91 28.26 o 5 0 1 2421.11 2554.37 40.12 o -5 1 1 1450.10 1434.24 36.44 o -4 1 1 1548.73 1532.16 27.70 o -3 1 1 3012.76 3017.41 37.06 o -2 1 1 5073.26 5104.03 26.26 o -1 1 1 18499.90 18602.90 182.63 o 1 1 1 18487.57 18725.36 117.01 o 2 1 1 5273.13 5320.29 52.89 o 3 1 1 2879.65 2983.10 56.76 o 4 1 1 1567.63 1559.56 27.99 o 5 1 1 1487.80 1487.60 33.42 o -5 2 1 711.07 666.07 31.61 o -4 2 1 1804.33 1860.55 34.68 o -3 2 1 8937.78 8640.44 47.04 o -2 2 1 3192.94 3345.55 22.38 o -1 2 1 50093.46 46930.14 420.83 o 0 2 1 206.51 292.74 21.47 o 1 2 1 49182.07 46495.17 395.89 o 2 2 1 3277.65 3406.07 43.28 o 3 2 1 8999.60 8823.95 76.88 o 4 2 1 1845.74 1921.76 28.65 o 5 2 1 733.88 774.14 27.42 o -5 3 1 67.59 85.63 24.49 o -4 3 1 516.14 531.56 22.95 o -3 3 1 950.58 953.38 15.37 o -2 3 1 5979.54 6207.16 32.64 o -1 3 1 1761.89 1898.19 27.18 o 0 3 1 19609.73 19595.69 288.89 o 1 3 1 1715.09 1763.70 35.80 o 2 3 1 6062.83 6306.66 37.62 o 3 3 1 990.47 1010.57 17.30 o 4 3 1 541.26 567.36 23.56 o 5 3 1 68.74 88.35 23.71 o -5 4 1 547.26 663.39 34.21 o -4 4 1 931.25 959.35 28.27 o -3 4 1 6694.01 6540.92 47.22 o -2 4 1 14235.90 14277.74 102.23 o -1 4 1 11900.19 11696.65 56.52 o 0 4 1 41517.14 39448.22 620.76 o 1 4 1 11979.42 11802.03 81.90 o 2 4 1 14003.85 13950.94 185.72 o 3 4 1 6518.70 6370.89 59.27 o 4 4 1 941.21 945.84 25.09 o 5 4 1 575.37 594.61 39.05 o -5 5 1 376.81 359.41 33.95 o -4 5 1 440.79 484.01 28.53 o -3 5 1 1917.70 1873.54 25.13 o -2 5 1 1920.48 1948.20 19.39 o -1 5 1 5436.48 5398.49 46.45 o 0 5 1 9636.21 9514.67 87.00 o 1 5 1 5532.15 5478.04 63.94 o 2 5 1 1970.19 2039.02 21.91 o 3 5 1 1953.07 1921.30 36.83 o 4 5 1 455.31 477.56 25.45 o 5 5 1 392.87 419.54 45.86 o -5 6 1 447.47 442.61 32.84 o 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9 1 623.80 606.20 30.65 o 4 9 1 141.13 216.84 44.41 o -4 10 1 200.39 204.02 49.84 o -3 10 1 1973.59 1967.09 44.36 o -2 10 1 3181.93 3317.28 63.26 o -1 10 1 2738.24 2591.96 89.48 o 0 10 1 7407.59 6909.77 99.74 o 1 10 1 2662.67 2550.25 62.88 o 2 10 1 3193.92 3210.98 85.87 o 3 10 1 1992.63 1943.96 48.75 o 4 10 1 190.97 170.76 45.27 o -3 11 1 123.10 128.05 26.68 o -2 11 1 452.60 494.87 53.26 o -1 11 1 207.45 235.23 33.07 o 0 11 1 848.50 844.82 44.20 o 1 11 1 200.29 214.07 32.71 o 2 11 1 444.18 455.05 35.73 o 3 11 1 124.80 170.22 32.00 o -3 12 1 858.49 833.37 41.75 o -2 12 1 713.76 788.87 113.44 o -1 12 1 3091.33 3181.33 79.94 o 0 12 1 0.03 -8.26 27.83 o 1 12 1 3178.08 3099.90 78.58 o 2 12 1 736.75 748.13 45.95 o 3 12 1 858.40 897.70 57.07 o -2 13 1 206.03 255.29 33.15 o -1 13 1 370.11 337.70 39.28 o 0 13 1 40.90 59.40 31.13 o 1 13 1 358.01 348.00 40.49 o 2 13 1 200.38 188.98 35.91 o -1 14 1 89.42 106.93 36.42 o 0 14 1 10.54 13.84 34.05 o 1 14 1 99.35 74.87 36.87 o 1 0 2 14123.59 14060.52 80.02 o 2 0 2 10449.94 10310.73 73.07 o 3 0 2 9232.24 9051.34 131.60 o 4 0 2 4564.98 4683.21 66.96 o 5 0 2 490.33 511.10 29.97 o -5 1 2 232.03 244.40 26.28 o -4 1 2 1647.24 1678.83 30.52 o -3 1 2 1826.05 1864.12 32.05 o -2 1 2 4864.40 4925.53 37.24 o -1 1 2 1619.18 1663.11 21.29 o 0 1 2 6410.83 6818.76 99.90 o 1 1 2 1562.51 1669.86 22.54 o 2 1 2 4988.25 5102.07 44.26 o 3 1 2 1827.76 1668.87 28.64 o 4 1 2 1687.72 1715.67 32.66 o 5 1 2 245.25 250.40 26.47 o -5 2 2 668.51 673.82 30.52 o -4 2 2 3883.99 3941.48 57.93 o -3 2 2 4565.20 4425.69 53.24 o -2 2 2 27652.08 27012.52 174.02 o -1 2 2 5509.01 5966.77 52.05 o 0 2 2 47950.77 41795.95 637.65 o 1 2 2 5767.14 6256.09 62.32 o 2 2 2 28031.77 27617.95 163.50 o 3 2 2 4534.57 4532.96 42.40 o 4 2 2 3889.97 3973.43 44.29 o 5 2 2 670.60 708.98 52.22 o -5 3 2 759.77 796.84 35.53 o -4 3 2 54.27 60.28 16.45 o -3 3 2 300.41 329.72 13.59 o -2 3 2 922.52 945.37 14.40 o -1 3 2 8260.79 8234.08 78.52 o 0 3 2 302.94 343.41 13.56 o 1 3 2 8557.95 8536.12 50.91 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