#------------------------------------------------------------------------------ #$Date: 2016-04-02 20:33:22 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180761 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/00/82/2008253.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_2008253_Fobs loop_ _publ_author_name 'Brunel, S.' 'Maurel, J. L.' 'Ribet, J. P.' 'Monconduit, L.' 'Tillard, M.' 'Belin, C.' _publ_section_title ; Absolute configuration of 2-(1,4-benzodioxan-2-yl)imidazolinium bromide ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 441 _journal_page_last 443 _journal_volume 55 _journal_year 1999 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _exptl_crystal_F_000 576.00 _cod_data_source_file fr1149sup2.hkl _cod_data_source_block idazoxan #BEGIN Tags that were not found in dictionaries: _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 184.43 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 3798.34 3749.85 28.54 o 4 0 0 7045.55 6931.94 76.65 o 6 0 0 1881.44 1864.00 45.27 o 8 0 0 417.13 403.91 55.40 o 10 0 0 488.92 539.42 39.24 o 1 1 0 2815.18 2594.30 49.74 o 2 1 0 11278.99 11007.09 53.08 o 3 1 0 327.02 340.17 17.94 o 4 1 0 21.92 24.82 7.66 o 5 1 0 3.76 17.48 9.24 o 6 1 0 1219.68 1272.26 55.54 o 7 1 0 231.15 212.83 19.40 o 8 1 0 124.39 129.92 13.26 o 9 1 0 12.19 37.10 50.89 o 10 1 0 37.61 85.25 55.82 o 0 2 0 5256.39 5283.45 30.12 o 1 2 0 1354.55 1301.19 32.79 o 2 2 0 2537.33 2456.29 32.21 o 3 2 0 48.68 50.60 11.85 o 4 2 0 6787.29 6509.52 83.06 o 5 2 0 142.95 140.65 9.38 o 6 2 0 148.66 145.22 9.78 o 7 2 0 114.74 115.08 19.31 o 8 2 0 984.07 1060.83 49.30 o 9 2 0 14.25 58.84 41.07 o 10 2 0 315.98 341.73 18.81 o 1 3 0 1151.54 1259.49 23.58 o 2 3 0 4345.39 4264.61 50.60 o 3 3 0 8623.79 8383.01 184.51 o 4 3 0 599.06 548.90 27.00 o 5 3 0 11.13 34.19 25.84 o 6 3 0 1099.82 1026.53 79.79 o 7 3 0 723.17 662.74 42.78 o 8 3 0 304.61 305.31 36.46 o 9 3 0 9.48 38.55 52.53 o 10 3 0 181.95 194.27 18.45 o 0 4 0 9145.01 8879.99 112.50 o 1 4 0 3780.61 3876.01 79.29 o 2 4 0 821.51 781.21 31.50 o 3 4 0 69.76 46.15 21.24 o 4 4 0 1516.22 1339.30 37.38 o 5 4 0 942.08 946.34 51.21 o 6 4 0 347.63 352.93 31.74 o 7 4 0 29.65 40.94 43.18 o 8 4 0 297.16 288.98 17.61 o 9 4 0 151.50 150.70 16.33 o 10 4 0 26.62 78.51 67.66 o 1 5 0 886.78 924.87 47.04 o 2 5 0 2661.01 2514.52 113.37 o 3 5 0 2077.61 2067.84 43.92 o 4 5 0 21.46 26.75 9.03 o 5 5 0 87.78 92.98 12.24 o 6 5 0 745.02 765.45 44.22 o 7 5 0 526.23 529.88 47.62 o 8 5 0 3.54 46.64 40.59 o 9 5 0 4.33 70.00 59.05 o 0 6 0 2024.53 2156.64 39.57 o 1 6 0 1625.42 1566.77 37.40 o 2 6 0 35.85 48.24 11.60 o 3 6 0 922.43 940.25 123.55 o 4 6 0 972.28 971.03 41.51 o 5 6 0 1666.06 1565.00 51.89 o 6 6 0 40.94 29.02 58.05 o 7 6 0 1.54 52.36 104.72 o 8 6 0 46.45 50.33 22.86 o 9 6 0 136.70 136.64 34.18 o 1 7 0 1596.31 1550.71 46.67 o 2 7 0 134.49 124.56 22.82 o 3 7 0 1449.72 1454.55 45.79 o 4 7 0 19.21 47.70 67.43 o 5 7 0 26.47 79.45 35.22 o 6 7 0 100.68 124.65 29.05 o 7 7 0 416.46 370.10 49.00 o 8 7 0 16.58 70.50 99.75 o 0 8 0 36.35 63.34 10.63 o 1 8 0 519.10 486.01 26.57 o 2 8 0 28.28 57.52 31.85 o 3 8 0 189.40 186.08 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101.37 31.89 59.00 o -5 6 1 284.12 327.31 31.41 o -4 6 1 1635.31 1753.98 70.35 o -3 6 1 176.11 169.24 18.31 o -2 6 1 73.56 49.14 34.20 o -1 6 1 868.59 838.80 44.88 o 0 6 1 2475.87 2322.96 41.33 o 1 6 1 1007.74 1038.44 48.77 o 2 6 1 112.74 91.43 12.28 o 3 6 1 203.99 243.84 18.93 o 4 6 1 1386.40 1354.13 66.33 o 5 6 1 279.55 296.62 30.05 o 6 6 1 146.49 137.11 19.11 o 7 6 1 59.19 99.61 20.11 o 8 6 1 102.33 45.46 22.62 o 9 6 1 63.38 64.32 128.65 o -8 7 1 57.26 81.43 76.71 o -7 7 1 58.52 35.14 70.44 o -6 7 1 356.25 353.69 34.34 o -5 7 1 57.25 54.73 19.02 o -4 7 1 368.04 381.63 37.56 o -3 7 1 174.00 156.86 15.98 o -2 7 1 1784.76 1584.72 61.94 o -1 7 1 266.78 304.14 30.08 o 0 7 1 8.07 35.92 32.98 o 1 7 1 292.99 301.27 31.63 o 2 7 1 2014.10 1868.74 67.97 o 3 7 1 229.80 237.32 17.25 o 4 7 1 266.70 224.15 38.37 o 5 7 1 60.28 48.79 18.75 o 6 7 1 437.70 420.39 31.90 o 7 7 1 45.60 57.19 114.31 o 8 7 1 70.60 60.57 67.26 o -8 8 1 67.07 73.22 84.61 o -7 8 1 42.68 80.81 25.60 o -6 8 1 123.69 129.53 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233.87 208.99 22.60 o 10 2 2 61.02 77.96 24.45 o -10 3 2 43.68 70.56 71.58 o -9 3 2 50.88 59.87 64.33 o -8 3 2 155.98 80.60 64.50 o -7 3 2 271.85 272.01 24.40 o -6 3 2 1600.38 1566.45 69.65 o -5 3 2 107.37 138.52 19.93 o -4 3 2 1006.23 945.72 46.81 o -3 3 2 11.42 18.81 26.44 o -2 3 2 8839.87 8447.60 85.07 o -1 3 2 842.21 829.55 29.90 o 0 3 2 1026.37 1035.92 23.06 o 1 3 2 672.99 688.13 29.89 o 2 3 2 8939.88 8580.21 86.32 o 3 3 2 25.01 26.51 53.08 o 4 3 2 964.43 871.65 44.31 o 5 3 2 144.22 156.17 20.09 o 6 3 2 1616.58 1419.95 65.00 o 7 3 2 317.13 269.74 23.05 o 8 3 2 167.72 216.48 24.85 o 9 3 2 59.05 25.90 22.30 o 10 3 2 47.72 72.06 72.06 o -10 4 2 50.73 98.27 73.56 o -9 4 2 131.00 39.94 74.77 o -8 4 2 340.04 376.30 30.11 o -7 4 2 47.29 32.49 19.36 o -6 4 2 108.19 68.12 51.24 o -5 4 2 1384.09 1408.38 63.14 o -4 4 2 3000.23 3019.89 73.34 o -3 4 2 528.10 526.85 38.84 o -2 4 2 383.03 434.20 31.69 o -1 4 2 3380.99 3283.22 55.76 o 0 4 2 1738.93 1592.95 28.41 o 1 4 2 3179.75 3265.11 57.04 o 2 4 2 323.55 361.16 33.33 o 3 4 2 605.60 613.92 38.59 o 4 4 2 2663.48 2421.29 64.20 o 5 4 2 1390.13 1424.62 59.30 o 6 4 2 110.79 106.80 16.49 o 7 4 2 54.25 62.19 17.24 o 8 4 2 369.48 356.31 26.73 o 9 4 2 143.14 124.83 22.99 o 10 4 2 59.92 50.39 70.41 o -9 5 2 15.66 66.33 132.84 o -8 5 2 125.72 125.66 24.23 o -7 5 2 448.28 416.32 38.49 o -6 5 2 474.37 534.11 43.42 o -5 5 2 200.97 219.22 19.09 o -4 5 2 226.81 233.69 18.09 o -3 5 2 2911.48 2938.37 71.06 o -2 5 2 2196.63 2034.98 54.39 o -1 5 2 1941.71 1944.10 51.18 o 0 5 2 0.40 28.89 17.65 o 1 5 2 1871.38 2026.58 52.71 o 2 5 2 2184.22 2082.43 58.91 o 3 5 2 2882.27 2793.81 73.12 o 4 5 2 223.12 193.90 17.23 o 5 5 2 164.70 155.07 17.40 o 6 5 2 453.66 424.66 38.35 o 7 5 2 454.92 457.33 33.46 o 8 5 2 139.58 121.39 21.17 o 9 5 2 14.67 12.68 22.53 o -9 6 2 202.39 246.05 30.80 o -8 6 2 86.23 113.57 71.00 o -7 6 2 2.24 54.63 109.26 o -6 6 2 63.88 28.70 57.40 o -5 6 2 744.24 812.74 63.37 o -4 6 2 882.73 896.01 59.68 o -3 6 2 66.40 45.72 40.39 o -2 6 2 220.28 206.89 19.09 o -1 6 2 2291.95 2215.02 60.99 o 0 6 2 700.30 684.65 28.99 o 1 6 2 2361.88 2489.84 64.66 o 2 6 2 214.14 234.32 19.99 o 3 6 2 117.23 66.52 46.04 o 4 6 2 1056.70 1151.31 63.49 o 5 6 2 746.72 634.49 59.04 o 6 6 2 65.06 73.29 18.60 o 7 6 2 1.93 48.64 97.18 o 8 6 2 92.50 107.35 22.87 o 9 6 2 189.03 220.77 27.13 o -8 7 2 4.41 36.16 72.31 o -7 7 2 449.45 501.80 44.75 o -6 7 2 212.38 195.05 23.37 o -5 7 2 60.40 18.63 19.77 o -4 7 2 13.66 50.76 101.52 o -3 7 2 1151.15 990.32 60.26 o -2 7 2 650.60 628.04 49.56 o -1 7 2 390.25 441.53 31.67 o 0 7 2 19.92 22.94 25.62 o 1 7 2 376.36 319.96 32.37 o 2 7 2 619.04 651.93 53.11 o 3 7 2 1241.82 1200.90 66.32 o 4 7 2 19.94 49.25 98.44 o 5 7 2 51.88 38.34 54.22 o 6 7 2 229.28 257.82 21.83 o 7 7 2 404.06 441.55 41.63 o 8 7 2 4.19 61.97 123.93 o -8 8 2 13.32 93.05 83.54 o -7 8 2 4.14 55.23 25.60 o -6 8 2 56.40 97.17 63.03 o -5 8 2 708.97 704.93 70.04 o -4 8 2 25.71 45.35 90.70 o -3 8 2 388.47 328.90 30.28 o -2 8 2 70.06 54.92 45.71 o -1 8 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