#------------------------------------------------------------------------------ #$Date: 2012-02-14 12:59:18 +0200 (Tue, 14 Feb 2012) $ #$Revision: 34292 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/32/2233248.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_2233248_Fobs loop_ _publ_author_name 'Lin, Hong-Yi' 'Fang, Sin-Kai' 'Chen, Kew-Yu' _publ_section_title ; 2-(Dibromomethyl)benzoic acid ; _journal_coeditor_code LX2208 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o109 _journal_volume 68 _journal_year 2012 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.709 _cell_angle_gamma 90.000 _cell_length_a 4.9988 _cell_length_b 25.6171 _cell_length_c 7.1844 _exptl_crystal_F_000 560.00 _reflns_d_resolution_high 0.7261 _[local]_cod_data_source_file lx2208Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 0712 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 227.26 _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+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 0 166.33 138.61 9.25 o 4 0 0 83.58 301.68 55.36 o 6 0 0 1.04 57.49 52.52 o 1 1 0 6020.56 5936.80 73.88 o 2 1 0 495.37 517.11 15.81 o 3 1 0 1.85 200.15 51.72 o 4 1 0 2941.46 2998.40 36.19 o 5 1 0 34.09 153.16 28.35 o 6 1 0 0.10 68.71 39.28 o 1 2 0 1093.67 1124.93 22.89 o 2 2 0 152.14 553.12 101.56 o 3 2 0 3507.68 3272.86 22.11 o 4 2 0 102.50 370.23 54.26 o 5 2 0 633.12 562.23 27.63 o 6 2 0 3.91 70.95 52.46 o 1 3 0 14096.97 13709.50 245.85 o 2 3 0 8295.15 8418.63 172.29 o 3 3 0 1.04 267.58 52.85 o 4 3 0 380.90 480.66 61.64 o 5 3 0 203.35 246.97 28.20 o 6 3 0 20.43 69.12 62.20 o 0 4 0 1652.65 1469.07 13.84 o 1 4 0 491.54 577.02 25.76 o 2 4 0 16262.95 15774.24 324.33 o 3 4 0 670.37 692.54 43.15 o 4 4 0 3.01 110.85 22.77 o 5 4 0 119.65 160.29 29.13 o 6 4 0 168.60 198.93 61.19 o 1 5 0 1004.06 1121.21 36.25 o 2 5 0 6078.29 5731.51 44.69 o 3 5 0 2008.83 2039.90 24.37 o 4 5 0 133.91 160.38 28.37 o 5 5 0 58.39 138.02 30.02 o 6 5 0 28.16 47.51 59.94 o 0 6 0 579.52 506.49 15.08 o 1 6 0 15074.93 14379.42 235.66 o 2 6 0 1443.45 1383.18 12.72 o 3 6 0 864.06 845.64 52.02 o 4 6 0 24.97 79.92 22.79 o 5 6 0 35.95 117.07 31.72 o 6 6 0 109.57 92.92 62.85 o 1 7 0 3497.90 3505.57 76.35 o 2 7 0 2114.59 2087.45 30.28 o 3 7 0 1696.30 1597.19 54.85 o 4 7 0 74.51 96.03 21.84 o 5 7 0 780.05 727.62 32.14 o 6 7 0 1.39 20.02 62.50 o 0 8 0 5489.21 4359.60 44.25 o 1 8 0 11643.98 10879.02 51.99 o 2 8 0 14.23 44.86 13.18 o 3 8 0 226.42 291.67 39.64 o 4 8 0 0.50 22.66 23.01 o 5 8 0 21.97 42.05 40.58 o 6 8 0 22.65 12.65 65.20 o 1 9 0 63.07 78.79 16.15 o 2 9 0 604.99 604.88 42.59 o 3 9 0 3008.43 2832.19 60.53 o 4 9 0 810.66 769.85 24.74 o 5 9 0 119.60 213.01 77.64 o 6 9 0 0.22 -30.21 64.49 o 0 10 0 20757.10 19583.60 86.65 o 1 10 0 5854.52 5702.74 87.05 o 2 10 0 865.58 789.36 34.67 o 3 10 0 734.59 788.57 56.43 o 4 10 0 116.42 239.76 29.42 o 5 10 0 109.06 224.70 88.00 o 6 10 0 4.09 39.27 90.57 o 1 11 0 6395.96 5762.97 123.73 o 2 11 0 647.26 624.06 37.05 o 3 11 0 1551.25 1416.84 72.23 o 4 11 0 122.81 119.64 26.42 o 5 11 0 18.78 278.65 63.09 o 6 11 0 16.61 -37.60 94.60 o 0 12 0 1.89 55.84 24.54 o 1 12 0 2794.84 2432.62 25.69 o 2 12 0 140.00 166.34 32.32 o 3 12 0 1100.60 889.88 55.59 o 4 12 0 2.15 42.64 28.20 o 5 12 0 418.08 462.32 84.98 o 6 12 0 2.71 -96.37 96.37 o 1 13 0 6550.26 6183.61 42.40 o 2 13 0 313.99 261.34 19.56 o 3 13 0 604.76 542.16 39.08 o 4 13 0 220.02 236.20 36.60 o 5 13 0 16.38 148.36 55.17 o 0 14 0 17236.38 16996.30 65.76 o 1 14 0 1525.36 1221.07 33.82 o 2 14 0 103.00 76.16 25.79 o 3 14 0 102.75 70.93 30.39 o 4 14 0 0.81 46.98 41.50 o 5 14 0 54.16 176.50 75.94 o 1 15 0 307.02 272.12 28.64 o 2 15 0 233.42 201.03 27.14 o 3 15 0 1108.12 1108.09 45.17 o 4 15 0 695.56 721.42 52.56 o 5 15 0 20.94 109.19 54.41 o 0 16 0 3654.74 3634.20 105.80 o 1 16 0 4962.42 4545.45 49.90 o 2 16 0 129.48 142.09 23.77 o 3 16 0 295.38 355.11 33.58 o 4 16 0 17.78 17.30 47.95 o 5 16 0 0.49 69.76 81.85 o 1 17 0 286.48 262.88 30.35 o 2 17 0 1175.91 1224.45 31.89 o 3 17 0 724.20 588.28 39.69 o 4 17 0 326.26 270.99 64.93 o 5 17 0 132.90 222.47 60.84 o 0 18 0 2350.37 2312.13 89.53 o 1 18 0 620.84 586.63 31.43 o 2 18 0 3088.22 2741.69 40.48 o 3 18 0 25.85 84.46 48.78 o 4 18 0 5.14 -26.52 45.54 o 5 18 0 2.29 69.94 57.86 o 1 19 0 1.27 -8.23 31.33 o 2 19 0 1195.20 1281.82 42.72 o 3 19 0 43.65 119.02 65.00 o 4 19 0 47.47 -17.74 48.89 o 5 19 0 7.18 6.95 59.71 o 0 20 0 227.60 227.03 43.25 o 1 20 0 64.90 75.44 32.41 o 2 20 0 294.52 231.54 34.44 o 3 20 0 229.95 353.33 54.97 o 4 20 0 0.37 -37.17 59.33 o 5 20 0 11.04 11.89 94.62 o 1 21 0 213.89 279.30 35.79 o 2 21 0 1744.09 1699.51 39.86 o 3 21 0 41.67 88.67 52.42 o 4 21 0 221.49 123.36 58.16 o 5 21 0 0.76 -71.76 101.15 o 0 22 0 3169.44 3451.67 58.37 o 1 22 0 119.47 209.57 34.64 o 2 22 0 767.67 659.10 38.62 o 3 22 0 46.43 55.21 56.10 o 4 22 0 0.62 -59.72 59.72 o 5 22 0 4.76 -81.55 98.92 o 1 23 0 67.61 108.50 35.55 o 2 23 0 144.65 120.50 37.62 o 3 23 0 118.41 -9.20 65.53 o 4 23 0 105.86 95.48 60.71 o 0 24 0 1858.39 2224.67 58.98 o 1 24 0 232.65 345.83 61.08 o 2 24 0 99.98 100.61 37.64 o 3 24 0 35.40 -40.61 74.25 o 4 24 0 61.30 65.53 56.56 o 1 25 0 7.61 72.50 36.64 o 2 25 0 435.05 406.92 48.76 o 3 25 0 67.55 -13.10 57.43 o 4 25 0 253.34 341.92 103.71 o 0 26 0 1782.73 1884.07 62.12 o 1 26 0 328.81 452.07 61.98 o 2 26 0 168.33 204.84 51.30 o 3 26 0 31.56 32.04 64.13 o 1 27 0 438.76 525.08 36.21 o 2 27 0 360.18 439.64 53.40 o 3 27 0 114.39 103.86 54.37 o 0 28 0 318.18 299.84 61.74 o 1 28 0 398.83 404.65 37.29 o 2 28 0 77.81 176.25 53.37 o 3 28 0 32.34 2.32 55.16 o 1 29 0 136.42 150.25 44.17 o 2 29 0 43.30 130.09 52.88 o 3 29 0 139.65 113.58 94.34 o 0 30 0 0.39 -32.67 62.05 o 1 30 0 416.28 511.92 47.28 o 2 30 0 11.63 68.84 55.73 o 3 30 0 0.64 -95.26 99.29 o 1 31 0 45.74 95.77 47.53 o 2 31 0 24.94 133.08 68.18 o 3 31 0 174.03 100.97 104.06 o 0 32 0 19.00 -5.35 62.53 o 1 32 0 369.88 508.62 50.01 o 1 33 0 49.25 114.01 64.04 o 1 34 0 233.80 351.61 85.55 o -5 0 1 0.35 63.50 57.32 o -3 0 1 4829.36 4385.92 92.40 o -1 0 1 2412.14 2705.49 34.49 o 1 0 1 22819.13 22181.67 155.24 o 3 0 1 29.18 24.62 27.69 o 5 0 1 225.97 295.05 35.31 o -6 1 1 3.64 60.46 38.42 o -5 1 1 0.46 5.30 42.15 o -4 1 1 232.68 191.27 16.55 o -3 1 1 805.49 1185.77 51.09 o -2 1 1 4453.87 4100.74 70.68 o -1 1 1 2907.64 2806.71 48.58 o 0 1 1 4046.05 5464.70 71.09 o 1 1 1 34988.97 33584.84 543.29 o 2 1 1 707.04 731.28 33.31 o 3 1 1 146.38 230.20 20.64 o 4 1 1 81.27 161.13 23.46 o 5 1 1 428.66 421.52 30.33 o 6 1 1 13.46 126.61 75.99 o -6 2 1 25.32 28.91 42.07 o -5 2 1 69.90 134.58 36.23 o -4 2 1 76.18 104.73 18.11 o -3 2 1 5800.76 5350.20 60.53 o -2 2 1 2395.19 2551.50 64.35 o -1 2 1 1948.92 2107.20 12.02 o 0 2 1 819.04 1101.44 20.23 o 1 2 1 4174.06 4057.01 57.70 o 2 2 1 2336.60 2314.82 49.47 o 3 2 1 868.52 844.90 19.67 o 4 2 1 889.89 859.29 35.99 o 5 2 1 67.23 149.07 26.28 o 6 2 1 37.74 168.02 75.62 o -6 3 1 15.51 47.43 37.91 o -5 3 1 127.29 164.47 37.60 o -4 3 1 991.96 826.06 30.23 o -3 3 1 360.37 635.17 59.94 o -2 3 1 5205.87 4532.57 77.05 o -1 3 1 4452.46 4141.84 57.78 o 0 3 1 2700.70 3348.61 27.67 o 1 3 1 448.95 648.34 14.28 o 2 3 1 2394.18 2576.13 86.21 o 3 3 1 108.47 453.34 93.96 o 4 3 1 312.85 351.08 20.89 o 5 3 1 1.12 62.61 26.44 o 6 3 1 27.40 66.18 51.71 o -6 4 1 4.83 60.89 46.10 o -5 4 1 398.48 416.89 37.15 o -4 4 1 135.76 232.89 16.44 o -3 4 1 0.34 157.33 52.99 o -2 4 1 118.83 158.53 27.28 o -1 4 1 1450.39 1533.27 21.44 o 0 4 1 5474.02 6384.82 52.70 o 1 4 1 364.34 373.78 14.11 o 2 4 1 8112.44 8335.77 192.91 o 3 4 1 7641.95 7040.31 106.49 o 4 4 1 99.07 179.98 22.57 o 5 4 1 83.93 137.87 26.27 o 6 4 1 20.82 51.66 61.27 o -6 5 1 0.24 27.86 45.14 o -5 5 1 29.31 83.80 37.09 o -4 5 1 41.14 68.55 18.64 o -3 5 1 113.26 132.12 17.12 o -2 5 1 2370.09 2519.56 30.93 o -1 5 1 51645.32 44350.85 937.13 o 0 5 1 9965.14 10890.28 115.65 o 1 5 1 492.90 489.34 17.23 o 2 5 1 687.42 1145.41 317.09 o 3 5 1 14.13 288.44 50.06 o 4 5 1 145.89 177.85 22.09 o 5 5 1 104.08 109.83 32.71 o 6 5 1 28.79 37.73 61.16 o -6 6 1 71.81 113.94 60.52 o -5 6 1 347.43 317.86 29.85 o -4 6 1 451.97 427.20 22.30 o -3 6 1 212.98 201.77 11.58 o -2 6 1 2825.07 2547.55 44.28 o -1 6 1 1971.15 2102.66 100.52 o 0 6 1 7034.99 6789.55 67.01 o 1 6 1 247.32 224.35 16.17 o 2 6 1 1385.10 1395.16 91.09 o 3 6 1 3000.90 2844.73 75.81 o 4 6 1 242.37 302.72 26.84 o 5 6 1 11.95 72.85 40.07 o 6 6 1 62.09 17.40 62.14 o -6 7 1 186.10 169.67 61.07 o -5 7 1 13.81 39.34 31.57 o -4 7 1 518.71 509.53 26.09 o -3 7 1 2.26 1.03 14.88 o -2 7 1 67.44 198.73 44.74 o -1 7 1 1866.74 1807.38 57.07 o 0 7 1 4548.03 4572.15 96.60 o 1 7 1 5.86 27.94 11.88 o 2 7 1 6406.32 5934.45 88.31 o 3 7 1 23.18 116.27 26.86 o 4 7 1 664.49 667.76 28.17 o 5 7 1 0.40 42.73 34.13 o 6 7 1 0.75 18.98 66.61 o -6 8 1 0.29 35.19 62.31 o -5 8 1 2.46 -22.55 32.94 o -4 8 1 754.74 886.10 52.54 o -3 8 1 770.77 681.24 29.36 o -2 8 1 6912.36 6366.45 85.32 o -1 8 1 55.78 58.83 8.83 o 0 8 1 8722.11 8634.91 129.73 o 1 8 1 6798.34 6484.47 123.73 o 2 8 1 47.30 82.64 15.15 o 3 8 1 332.06 277.56 26.78 o 4 8 1 244.09 248.57 23.34 o 5 8 1 14.91 88.29 49.10 o 6 8 1 39.14 -5.57 66.29 o -6 9 1 23.47 -0.41 87.64 o -5 9 1 0.38 91.32 43.01 o -4 9 1 422.08 544.41 50.34 o -3 9 1 664.01 599.58 19.95 o -2 9 1 1206.14 1220.05 64.64 o -1 9 1 2039.07 1895.09 49.23 o 0 9 1 4855.70 4637.93 60.58 o 1 9 1 7652.69 6913.09 204.01 o 2 9 1 3027.11 2736.34 97.62 o 3 9 1 141.18 301.18 42.91 o 4 9 1 295.91 238.23 23.06 o 5 9 1 42.77 34.52 40.73 o 6 9 1 23.26 -67.19 67.19 o -6 10 1 0.64 38.73 90.25 o -5 10 1 78.21 80.89 53.27 o -4 10 1 844.64 900.09 55.39 o -3 10 1 1702.73 1548.73 43.04 o -2 10 1 1649.62 1622.59 56.98 o -1 10 1 58.95 80.67 11.74 o 0 10 1 25.24 60.29 13.47 o 1 10 1 219.45 211.26 45.15 o 2 10 1 3947.21 3481.04 99.90 o 3 10 1 2020.70 1808.69 59.87 o 4 10 1 555.31 564.51 34.92 o 5 10 1 25.23 72.30 43.68 o 6 10 1 0.96 -90.61 90.61 o -6 11 1 0.93 17.99 93.58 o -5 11 1 5.76 24.94 44.02 o -4 11 1 444.08 434.69 38.65 o -3 11 1 25.48 78.13 22.16 o -2 11 1 5442.43 4872.70 99.10 o -1 11 1 673.24 606.50 19.82 o 0 11 1 11933.19 12232.99 57.15 o 1 11 1 2688.69 2514.91 96.77 o 2 11 1 7.91 19.03 21.00 o 3 11 1 185.01 170.03 33.08 o 4 11 1 3.31 34.53 36.45 o 5 11 1 101.82 155.15 48.81 o 6 11 1 31.87 0.13 91.43 o -5 12 1 57.23 24.19 51.66 o -4 12 1 350.92 324.87 35.69 o -3 12 1 30.96 -5.42 21.44 o -2 12 1 18.09 32.09 14.72 o -1 12 1 46.73 71.92 14.10 o 0 12 1 543.30 503.68 21.20 o 1 12 1 207.59 210.03 17.68 o 2 12 1 6413.42 5839.60 234.54 o 3 12 1 44.20 112.80 69.97 o 4 12 1 963.69 926.05 63.12 o 5 12 1 1.35 79.86 65.02 o 6 12 1 10.48 224.50 93.19 o -5 13 1 5.59 241.12 65.78 o -4 13 1 188.07 146.86 38.60 o -3 13 1 324.53 320.72 17.94 o -2 13 1 5369.28 4629.56 73.65 o -1 13 1 545.81 656.53 28.20 o 0 13 1 6349.85 6372.70 331.63 o 1 13 1 3032.44 3016.88 35.40 o 2 13 1 201.55 195.50 23.21 o 3 13 1 16.79 -10.38 24.91 o 4 13 1 6.28 2.76 39.25 o 5 13 1 79.33 139.79 59.80 o -5 14 1 4.96 103.36 85.59 o -4 14 1 187.32 136.24 48.69 o -3 14 1 821.67 808.34 36.65 o -2 14 1 765.58 671.77 28.53 o -1 14 1 2.86 35.91 22.41 o 0 14 1 206.63 299.59 25.49 o 1 14 1 2610.65 2561.77 37.42 o 2 14 1 4358.63 4062.14 204.69 o 3 14 1 12.67 15.18 24.27 o 4 14 1 205.22 166.49 54.74 o 5 14 1 49.54 93.98 54.19 o -5 15 1 0.99 166.88 84.85 o -4 15 1 7.71 22.73 38.56 o -3 15 1 5.72 125.25 39.51 o -2 15 1 774.44 600.62 37.66 o -1 15 1 296.76 302.63 24.11 o 0 15 1 2902.00 2618.73 37.27 o 1 15 1 4768.60 4345.50 129.07 o 2 15 1 456.24 411.44 23.31 o 3 15 1 0.61 -6.50 47.96 o 4 15 1 112.70 38.79 56.11 o 5 15 1 24.31 36.45 56.89 o -5 16 1 0.69 88.59 71.32 o -4 16 1 275.98 263.60 33.30 o -3 16 1 2725.46 2464.21 41.46 o -2 16 1 861.39 675.38 27.00 o -1 16 1 214.49 232.54 25.84 o 0 16 1 1768.12 1558.16 38.38 o 1 16 1 1514.36 1503.21 63.08 o 2 16 1 1300.69 1124.61 43.71 o 3 16 1 91.70 18.60 48.16 o 4 16 1 63.69 -56.55 78.88 o 5 16 1 61.80 16.48 63.32 o -5 17 1 11.85 141.22 83.30 o -4 17 1 81.46 95.57 41.62 o -3 17 1 511.03 492.77 42.66 o -2 17 1 0.99 -8.76 27.70 o -1 17 1 2454.15 2388.14 38.62 o 0 17 1 1927.03 1963.91 46.19 o 1 17 1 2919.07 2736.00 118.22 o 2 17 1 1133.62 1061.20 44.03 o 3 17 1 9.84 31.63 51.53 o 4 17 1 391.48 308.89 93.43 o 5 17 1 52.36 27.01 66.12 o -5 18 1 57.12 138.07 95.39 o -4 18 1 121.98 155.25 55.84 o -3 18 1 192.38 200.84 40.39 o -2 18 1 997.95 845.36 71.74 o -1 18 1 3.96 98.03 32.29 o 0 18 1 1385.47 1352.28 39.70 o 1 18 1 195.30 203.15 25.11 o 2 18 1 334.01 278.27 28.50 o 3 18 1 1051.65 1032.86 46.33 o 4 18 1 37.36 -67.57 67.57 o 5 18 1 56.94 78.10 59.27 o -5 19 1 62.85 55.22 70.63 o -4 19 1 40.69 79.94 57.11 o -3 19 1 25.18 14.50 33.68 o -2 19 1 0.71 -6.17 27.79 o -1 19 1 5384.89 5485.69 71.78 o 0 19 1 3.78 34.26 29.72 o 1 19 1 63.14 13.02 25.08 o 2 19 1 98.53 102.01 25.73 o 3 19 1 57.49 119.74 58.63 o 4 19 1 8.33 -50.39 73.63 o 5 19 1 17.31 -63.69 92.28 o -5 20 1 219.59 192.93 85.79 o -4 20 1 39.01 39.50 59.40 o -3 20 1 41.36 20.49 35.49 o -2 20 1 23.67 -2.62 28.38 o -1 20 1 723.66 929.37 45.71 o 0 20 1 10.50 -1.20 31.17 o 1 20 1 412.10 320.12 26.72 o 2 20 1 65.60 83.01 25.32 o 3 20 1 1698.81 1570.22 81.97 o 4 20 1 32.89 -70.10 117.83 o 5 20 1 0.59 -67.94 101.14 o -5 21 1 0.43 99.13 89.24 o -4 21 1 59.64 107.37 60.99 o -3 21 1 152.01 158.01 36.71 o -2 21 1 446.83 435.04 35.27 o -1 21 1 3238.32 3416.50 89.91 o 0 21 1 71.65 96.98 31.97 o 1 21 1 306.21 267.11 27.99 o 2 21 1 145.84 186.50 46.18 o 3 21 1 34.06 83.33 49.65 o 4 21 1 3.97 74.63 61.85 o -5 22 1 59.98 84.89 93.31 o -4 22 1 27.83 77.09 62.65 o -3 22 1 192.58 232.54 55.71 o -2 22 1 269.00 268.78 31.12 o -1 22 1 1.30 46.49 35.21 o 0 22 1 711.06 798.04 46.50 o 1 22 1 1397.69 1467.23 55.31 o 2 22 1 313.59 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