#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:33:48 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181068 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/48/2214880.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_2214880_Fobs loop_ _publ_author_name 'Mohamed, Sharmarke' 'Barnett, Sarah A.' 'Tocher, Derek A.' _publ_section_title ; 5-Fluoroisatin--dimethyl sufoxide (1/1) ; _journal_coeditor_code TK2183 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3576 _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 91.326 _cell_angle_beta 117.099 _cell_angle_gamma 97.337 _cell_length_a 8.2828 _cell_length_b 8.3702 _cell_length_c 8.7613 _exptl_crystal_F_000 252.00 _reflns_d_resolution_high 0.7490 _cod_data_source_file tk2183Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sadmerge in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 97.77 _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 1382.99 1260.41 20.61 o 2 0 0 1553.43 1598.18 21.20 o 3 0 0 154.65 160.72 2.32 o 4 0 0 408.76 414.57 5.74 o 5 0 0 57.24 51.56 1.01 o 6 0 0 133.09 132.67 2.74 o 7 0 0 107.64 100.75 2.32 o 8 0 0 6.30 3.31 0.76 o 9 0 0 150.91 157.26 5.34 o -9 1 0 5.16 6.46 1.03 o -8 1 0 12.05 11.16 1.15 o -7 1 0 135.21 128.84 4.18 o -6 1 0 19.57 20.02 0.61 o -5 1 0 790.82 812.50 11.05 o -4 1 0 1041.88 1112.21 18.26 o -3 1 0 700.00 758.87 10.20 o -2 1 0 3229.91 3392.77 45.05 o -1 1 0 371.71 396.63 6.53 o 0 1 0 0.35 0.26 0.03 o 1 1 0 2930.30 3078.16 41.06 o 2 1 0 1579.81 1705.42 22.63 o 3 1 0 10.43 9.96 0.31 o 4 1 0 570.06 564.43 7.71 o 5 1 0 207.17 189.47 2.85 o 6 1 0 3.18 3.02 0.40 o 7 1 0 45.36 44.25 1.38 o 8 1 0 9.74 8.44 1.03 o 9 1 0 4.75 5.71 1.05 o -9 2 0 6.18 6.79 1.01 o -8 2 0 25.81 23.95 1.57 o -7 2 0 49.00 44.21 1.32 o -6 2 0 288.36 273.46 4.98 o -5 2 0 3.93 5.28 0.29 o -4 2 0 51.51 51.13 0.96 o -3 2 0 2563.90 2683.68 35.52 o -2 2 0 267.34 290.97 4.91 o -1 2 0 865.87 886.46 11.83 o 0 2 0 99.41 109.98 2.52 o 1 2 0 14.82 16.36 0.36 o 2 2 0 274.73 281.95 3.92 o 3 2 0 88.55 80.67 1.32 o 4 2 0 102.44 100.21 1.63 o 5 2 0 188.56 162.64 4.49 o 6 2 0 1303.88 1313.56 21.91 o 7 2 0 84.90 87.98 2.23 o 8 2 0 80.19 81.15 3.25 o -9 3 0 12.81 12.24 1.25 o -8 3 0 57.50 64.57 2.72 o -7 3 0 22.19 19.13 0.84 o -6 3 0 3.46 1.76 0.30 o -5 3 0 105.52 104.71 1.75 o -4 3 0 0.04 0.38 0.14 o -3 3 0 165.76 159.59 2.90 o -2 3 0 38.91 34.65 0.68 o -1 3 0 302.98 316.31 4.38 o 0 3 0 3.27 2.77 0.21 o 1 3 0 958.61 1020.25 13.66 o 2 3 0 1750.31 2040.43 27.10 o 3 3 0 143.42 176.46 2.63 o 4 3 0 456.48 449.01 7.82 o 5 3 0 2.07 4.37 0.45 o 6 3 0 3.44 7.43 0.63 o 7 3 0 4.66 5.92 0.62 o 8 3 0 123.55 124.83 3.04 o -9 4 0 35.38 38.27 2.10 o -8 4 0 24.02 23.05 1.00 o -7 4 0 19.23 18.97 0.86 o -6 4 0 39.73 35.20 1.13 o -5 4 0 175.05 180.36 3.39 o -3 4 0 604.86 625.81 8.56 o -2 4 0 69.84 76.84 1.31 o -1 4 0 137.15 137.02 2.09 o 0 4 0 100.16 96.11 1.92 o 1 4 0 59.28 74.13 1.28 o 2 4 0 0.45 1.15 0.24 o 3 4 0 520.11 562.00 9.65 o 4 4 0 144.10 151.38 3.10 o 5 4 0 52.86 54.86 1.57 o 6 4 0 126.52 131.12 2.97 o 7 4 0 1.75 1.29 0.64 o 8 4 0 64.32 66.12 2.07 o -8 5 0 58.22 54.69 2.26 o -7 5 0 49.99 45.32 1.42 o -5 5 0 14.67 16.36 0.77 o -4 5 0 565.23 567.10 7.90 o -3 5 0 249.04 256.86 3.78 o -2 5 0 171.30 162.00 2.49 o -1 5 0 9.83 11.97 0.43 o 0 5 0 137.26 135.46 2.65 o 1 5 0 124.51 123.59 2.02 o 2 5 0 3.62 2.88 0.24 o 3 5 0 24.50 20.18 1.26 o 4 5 0 192.55 203.72 4.06 o 5 5 0 64.76 67.98 1.86 o 6 5 0 107.50 111.88 2.74 o 7 5 0 113.83 124.82 3.08 o -9 6 0 28.95 34.22 1.81 o -8 6 0 4.62 4.46 0.69 o -7 6 0 10.40 8.55 0.89 o -6 6 0 35.84 35.48 1.79 o -5 6 0 22.76 25.10 1.46 o -4 6 0 161.21 159.49 2.58 o -3 6 0 292.60 290.17 4.29 o -2 6 0 153.55 149.25 2.39 o -1 6 0 330.89 340.70 4.93 o 0 6 0 114.00 101.86 2.17 o 1 6 0 203.11 200.96 3.12 o 2 6 0 0.17 0.80 0.28 o 3 6 0 166.04 164.78 3.41 o 4 6 0 0.00 0.05 0.30 o 5 6 0 344.23 336.77 6.42 o 6 6 0 7.52 8.81 0.76 o 7 6 0 11.05 11.43 0.91 o -8 7 0 5.50 5.80 0.80 o -7 7 0 89.29 83.23 3.15 o -6 7 0 235.67 231.54 6.71 o -5 7 0 9.36 10.15 1.10 o -4 7 0 0.50 0.79 0.41 o -3 7 0 11.09 10.06 0.61 o -2 7 0 166.65 162.31 3.30 o -1 7 0 32.55 31.80 1.07 o 1 7 0 77.94 78.39 1.54 o 2 7 0 155.44 151.39 3.20 o 3 7 0 229.42 215.27 4.33 o 4 7 0 45.33 51.70 1.63 o 5 7 0 30.89 33.89 1.35 o 6 7 0 0.90 2.10 0.51 o -7 8 0 35.88 37.20 1.42 o -6 8 0 29.40 30.80 1.83 o -5 8 0 28.19 28.58 1.68 o -4 8 0 0.27 0.20 0.40 o -3 8 0 40.64 38.86 1.27 o -2 8 0 40.08 34.83 1.20 o -1 8 0 0.83 0.58 0.29 o 0 8 0 0.56 0.17 0.15 o 1 8 0 13.41 13.72 1.26 o 2 8 0 58.51 55.02 2.60 o 3 8 0 21.05 19.81 1.54 o 4 8 0 119.21 114.34 4.36 o 5 8 0 32.52 32.23 2.13 o -6 9 0 127.70 123.31 4.38 o -5 9 0 58.21 60.28 2.72 o -4 9 0 29.40 27.00 1.63 o -3 9 0 13.95 16.97 1.27 o -2 9 0 61.54 63.55 1.82 o -1 9 0 138.35 144.21 3.22 o 0 9 0 164.40 169.10 5.23 o 1 9 0 24.23 23.25 1.69 o 2 9 0 6.27 6.76 1.08 o 3 9 0 6.82 7.28 1.17 o -4 10 0 1.15 0.70 0.44 o -3 10 0 12.00 11.94 1.22 o -2 10 0 1.13 1.90 0.40 o -1 10 0 0.02 1.33 0.59 o 0 10 0 5.31 6.86 1.00 o 1 10 0 3.20 4.65 0.92 o 2 10 0 66.16 62.45 3.13 o -3 11 0 36.14 36.08 2.00 o -1 11 0 0.54 0.33 0.47 o 0 -11 1 39.17 41.39 2.16 o -2 -10 1 23.56 24.59 1.82 o -1 -10 1 71.74 64.73 3.04 o 0 -10 1 59.40 64.10 2.74 o 2 -10 1 4.25 5.81 0.87 o 3 -10 1 94.36 97.67 3.64 o 4 -10 1 2.59 1.78 0.54 o -4 -9 1 43.09 46.34 2.60 o -3 -9 1 52.98 49.40 2.59 o -2 -9 1 63.07 60.42 2.82 o -1 -9 1 4.40 4.07 0.83 o 0 -9 1 17.03 18.90 1.44 o 1 -9 1 49.03 51.81 1.57 o 2 -9 1 39.27 40.81 1.97 o 3 -9 1 16.29 18.31 1.31 o 4 -9 1 49.50 49.78 2.32 o -6 -8 1 28.19 32.66 1.86 o -5 -8 1 106.01 105.86 2.75 o -4 -8 1 61.52 61.07 1.85 o -3 -8 1 86.24 88.51 2.28 o -2 -8 1 4.23 6.01 0.57 o -1 -8 1 1.72 1.63 0.64 o 1 -8 1 40.44 39.74 1.26 o 2 -8 1 143.91 138.07 2.95 o 3 -8 1 102.24 105.76 3.62 o 4 -8 1 36.86 37.11 1.88 o 5 -8 1 223.66 210.30 6.23 o 6 -8 1 85.24 77.37 3.05 o -6 -7 1 13.64 15.26 0.94 o -5 -7 1 70.31 69.73 2.03 o -4 -7 1 1.49 2.10 0.45 o -3 -7 1 3.32 2.91 0.45 o -2 -7 1 208.83 209.40 4.16 o -1 -7 1 0.74 2.42 0.45 o 1 -7 1 144.66 152.20 2.51 o 2 -7 1 0.81 0.43 0.20 o 3 -7 1 50.71 47.23 1.36 o 4 -7 1 53.65 50.27 2.17 o 5 -7 1 4.65 4.93 0.83 o 6 -7 1 9.11 7.46 0.85 o 7 -7 1 6.50 6.32 0.84 o -7 -6 1 103.73 112.09 2.89 o -6 -6 1 7.90 7.95 0.71 o -5 -6 1 0.09 0.57 0.35 o -4 -6 1 66.49 64.02 1.76 o -3 -6 1 101.69 108.92 2.47 o -2 -6 1 345.11 333.72 6.07 o -1 -6 1 93.84 82.41 1.53 o 1 -6 1 288.32 287.51 4.23 o 2 -6 1 316.20 315.31 4.60 o 3 -6 1 7.86 7.20 0.38 o 4 -6 1 60.89 57.30 2.26 o 5 -6 1 2.81 2.91 0.41 o 6 -6 1 0.47 0.86 0.29 o 7 -6 1 5.19 4.31 0.69 o 8 -6 1 1.17 1.54 0.47 o -8 -5 1 5.82 6.56 0.73 o -7 -5 1 11.18 10.97 0.82 o -6 -5 1 0.51 1.27 0.42 o -5 -5 1 172.78 168.23 3.54 o -4 -5 1 31.13 25.90 0.99 o -3 -5 1 68.03 54.58 1.46 o -2 -5 1 195.77 169.16 2.62 o -1 -5 1 937.93 968.63 13.13 o 1 -5 1 329.28 339.70 8.48 o 2 -5 1 152.57 150.73 2.88 o 4 -5 1 332.77 302.68 8.55 o 5 -5 1 6.11 5.00 0.45 o 6 -5 1 73.71 66.61 1.78 o 7 -5 1 300.22 286.92 5.57 o 8 -5 1 0.90 1.84 0.37 o -8 -4 1 111.88 119.43 2.97 o -7 -4 1 15.48 17.18 0.93 o -6 -4 1 401.39 408.86 7.46 o -5 -4 1 194.97 180.01 3.64 o -4 -4 1 7.17 6.50 0.49 o -3 -4 1 651.80 651.50 11.06 o -2 -4 1 45.38 49.37 0.94 o -1 -4 1 1741.35 1842.03 24.53 o 0 -4 1 248.22 278.22 6.92 o 1 -4 1 245.64 250.57 4.43 o 2 -4 1 669.82 697.80 11.58 o 3 -4 1 626.53 653.73 8.95 o 4 -4 1 189.89 196.46 3.76 o 5 -4 1 11.42 9.22 0.55 o 6 -4 1 409.46 387.63 7.05 o 7 -4 1 0.76 0.82 0.30 o 8 -4 1 146.81 144.82 3.29 o 9 -4 1 0.83 1.78 0.63 o -9 -3 1 0.45 1.26 0.55 o -8 -3 1 95.44 97.09 2.51 o -7 -3 1 17.67 18.50 0.93 o -6 -3 1 48.26 49.70 1.47 o -5 -3 1 228.56 228.78 4.35 o -4 -3 1 40.90 43.45 1.19 o -3 -3 1 814.12 906.69 15.07 o -2 -3 1 199.85 219.54 3.15 o -1 -3 1 91.94 103.14 1.58 o 1 -3 1 2707.50 2797.63 45.24 o 2 -3 1 126.01 124.35 1.89 o 3 -3 1 3.16 2.38 0.42 o 4 -3 1 39.40 25.18 0.61 o 5 -3 1 152.09 149.85 3.03 o 6 -3 1 119.47 110.64 2.47 o 7 -3 1 77.08 76.58 1.99 o 8 -3 1 114.67 119.68 4.22 o 9 -3 1 0.48 0.72 0.61 o -9 -2 1 55.01 59.08 1.84 o -8 -2 1 5.13 7.08 0.64 o -7 -2 1 1.66 1.19 0.35 o -6 -2 1 5.08 5.63 0.49 o -5 -2 1 9.63 11.45 0.59 o -4 -2 1 2492.79 2592.89 42.18 o -3 -2 1 63.41 50.64 1.18 o -2 -2 1 331.51 348.13 5.91 o -1 -2 1 129.20 136.51 1.96 o 0 -2 1 7012.51 6122.73 140.27 o 1 -2 1 458.72 483.05 6.54 o 2 -2 1 203.73 217.01 3.06 o 3 -2 1 391.50 377.83 5.23 o 4 -2 1 48.41 38.16 0.79 o 5 -2 1 157.26 149.01 2.99 o 6 -2 1 99.17 88.77 2.09 o 7 -2 1 106.33 95.90 3.47 o 8 -2 1 52.39 51.92 2.48 o 9 -2 1 54.74 64.23 2.99 o -9 -1 1 64.28 70.50 3.02 o -8 -1 1 56.35 58.25 1.68 o -7 -1 1 3.94 5.45 0.51 o -6 -1 1 880.89 854.27 14.38 o -5 -1 1 84.64 98.27 2.07 o -4 -1 1 730.99 768.42 10.36 o -3 -1 1 1.64 0.97 0.09 o -2 -1 1 2558.80 2670.71 43.25 o -1 -1 1 110.03 118.16 1.67 o 0 -1 1 20.39 26.17 0.43 o 1 -1 1 12.58 15.20 0.44 o 2 -1 1 26.50 25.26 0.49 o 3 -1 1 248.18 239.75 3.41 o 4 -1 1 74.91 80.35 1.68 o 5 -1 1 515.45 468.62 8.09 o 6 -1 1 188.57 174.15 3.50 o 7 -1 1 184.63 175.08 5.42 o 8 -1 1 33.02 32.42 1.92 o 9 -1 1 1.58 2.35 0.80 o -9 0 1 0.35 1.12 0.58 o -8 0 1 33.89 30.30 1.13 o -7 0 1 68.53 69.94 1.75 o -6 0 1 33.14 35.30 1.06 o -5 0 1 7.63 4.10 0.24 o -4 0 1 149.22 143.55 2.13 o -3 0 1 248.22 253.17 3.52 o -2 0 1 133.06 131.54 1.85 o -1 0 1 575.20 597.01 13.87 o 0 0 1 38.58 24.86 0.65 o 1 0 1 173.39 165.88 2.83 o 2 0 1 191.41 177.09 3.10 o 4 0 1 136.02 147.06 2.27 o 5 0 1 52.69 51.52 1.06 o 6 0 1 491.19 482.93 12.32 o 7 0 1 49.90 48.11 2.28 o 8 0 1 0.93 0.52 0.52 o -10 1 1 15.68 18.18 1.56 o -9 1 1 44.48 41.46 2.18 o -8 1 1 0.46 1.01 0.33 o -7 1 1 13.72 13.51 0.70 o -6 1 1 51.24 52.65 1.06 o -5 1 1 186.15 170.64 2.58 o -4 1 1 47.22 38.76 0.76 o -3 1 1 120.52 118.93 2.16 o -2 1 1 3732.88 3610.12 47.89 o -1 1 1 29.14 33.91 0.69 o 0 1 1 2211.48 2266.68 30.18 o 1 1 1 23.13 18.45 0.49 o 2 1 1 1279.04 1303.58 17.35 o 3 1 1 810.89 914.08 12.29 o 4 1 1 1666.26 1703.29 22.71 o 5 1 1 236.69 238.59 3.57 o 6 1 1 3.92 3.33 0.44 o 7 1 1 53.90 54.55 2.52 o 8 1 1 0.22 0.38 0.58 o -10 2 1 9.63 10.38 1.24 o -9 2 1 3.54 2.52 0.69 o -8 2 1 0.03 0.15 0.44 o -7 2 1 200.33 193.78 3.05 o -6 2 1 3.69 5.29 0.33 o -5 2 1 52.73 55.00 1.05 o -4 2 1 121.02 151.47 2.78 o -3 2 1 141.25 125.94 1.89 o -2 2 1 915.14 957.25 12.77 o -1 2 1 449.53 419.22 5.71 o 0 2 1 1274.80 1290.66 17.16 o 1 2 1 2724.40 2869.10 38.09 o 2 2 1 1154.72 1184.06 15.82 o 3 2 1 67.67 79.35 1.35 o 4 2 1 382.78 383.92 5.44 o 5 2 1 142.04 137.01 2.87 o 6 2 1 20.59 20.30 0.94 o 7 2 1 86.47 85.43 3.29 o 8 2 1 8.43 8.46 1.22 o -10 3 1 5.75 5.97 0.98 o -9 3 1 3.42 4.31 0.80 o -8 3 1 414.82 385.49 10.20 o -7 3 1 173.83 162.32 3.23 o -6 3 1 74.35 65.18 1.27 o -5 3 1 32.97 33.61 0.93 o -4 3 1 1.39 1.55 0.19 o -3 3 1 80.64 77.94 1.29 o -2 3 1 142.90 140.97 2.09 o -1 3 1 222.73 251.81 3.53 o 0 3 1 1741.34 1810.98 24.04 o 1 3 1 209.99 187.30 2.74 o 2 3 1 823.29 833.16 11.27 o 3 3 1 116.73 119.63 1.93 o 4 3 1 413.87 398.63 7.06 o 5 3 1 2.41 1.39 0.38 o 6 3 1 208.71 204.10 4.17 o 7 3 1 0.86 1.31 0.44 o 8 3 1 114.87 123.15 4.51 o -8 4 1 17.88 19.73 0.87 o -7 4 1 254.63 232.16 6.36 o -6 4 1 180.34 170.65 2.99 o -5 4 1 10.28 9.70 0.42 o -4 4 1 279.97 267.65 3.89 o -3 4 1 71.79 80.04 1.35 o -2 4 1 196.13 203.56 2.97 o -1 4 1 138.93 134.51 2.05 o 0 4 1 277.30 285.78 4.24 o 1 4 1 419.16 465.30 6.47 o 2 4 1 195.79 231.25 3.43 o 3 4 1 175.55 163.18 2.58 o 4 4 1 57.78 69.74 1.78 o 5 4 1 144.94 134.01 2.97 o 6 4 1 172.35 182.80 3.90 o 7 4 1 20.34 23.74 1.17 o -9 5 1 99.14 98.60 3.43 o -8 5 1 17.18 15.40 1.10 o -7 5 1 8.62 9.19 1.00 o -6 5 1 115.21 108.07 2.33 o -5 5 1 61.87 60.52 1.21 o -4 5 1 1.50 0.33 0.16 o -3 5 1 27.18 30.97 0.72 o -2 5 1 659.01 707.71 9.67 o -1 5 1 553.95 579.61 7.99 o 0 5 1 68.77 65.94 1.22 o 1 5 1 302.62 290.47 4.24 o 2 5 1 11.03 9.10 0.41 o 3 5 1 29.87 27.19 0.99 o 4 5 1 4.10 3.62 0.49 o 5 5 1 0.36 0.96 0.41 o 6 5 1 70.64 76.45 2.18 o 7 5 1 5.54 5.98 0.72 o -9 6 1 8.09 8.10 0.91 o -8 6 1 1.45 1.50 0.56 o -7 6 1 123.63 123.30 4.15 o -6 6 1 169.23 165.32 5.03 o -5 6 1 38.15 42.72 1.25 o -4 6 1 33.23 29.98 0.99 o -3 6 1 49.91 57.93 1.49 o -2 6 1 24.18 30.88 1.00 o -1 6 1 58.63 60.73 1.55 o 0 6 1 180.79 167.31 3.24 o 1 6 1 1.60 1.46 0.22 o 2 6 1 62.96 58.31 1.56 o 3 6 1 22.58 21.21 0.93 o 4 6 1 41.92 47.88 1.53 o 5 6 1 23.69 25.64 1.18 o 6 6 1 0.04 0.51 0.42 o -8 7 1 10.63 11.08 1.21 o -7 7 1 5.47 4.86 0.91 o -6 7 1 234.08 231.20 6.72 o -5 7 1 452.06 450.67 8.06 o -4 7 1 76.95 73.56 1.85 o -3 7 1 0.19 -0.14 0.22 o -2 7 1 40.78 38.52 1.22 o -1 7 1 2.82 4.08 0.47 o 1 7 1 27.13 23.89 0.97 o 2 7 1 1.14 1.35 0.63 o 3 7 1 24.56 29.50 1.86 o 4 7 1 33.87 33.31 2.03 o 5 7 1 12.28 11.41 0.85 o 6 7 1 6.18 7.70 1.04 o -7 8 1 35.32 38.79 2.17 o -6 8 1 18.25 19.96 1.47 o -5 8 1 23.29 22.99 1.53 o -4 8 1 0.01 0.14 0.27 o -3 8 1 1.18 1.06 0.34 o -2 8 1 202.92 207.94 4.21 o -1 8 1 84.19 83.97 2.13 o 1 8 1 28.69 24.60 1.70 o 2 8 1 119.91 110.39 4.09 o 3 8 1 55.94 52.27 2.66 o 4 8 1 2.98 7.06 1.18 o -6 9 1 8.79 9.29 1.14 o -5 9 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