#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/00/2220028.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_2220028_Fobs loop_ _publ_author_name 'Zhou, Chuang' 'Zhou, Xiang-Ge' 'Qiu, Yu-Ping' 'Luo, Mei-Ming' _publ_section_title ; 1-[6-(Hydroxymethyl)-2-pyridyl]-3-(2,4,6-trimethylbenzyl)-1H-imidazol-3-ium bromide ; _journal_coeditor_code XU2459 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2225 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 100.833 _cell_angle_gamma 90.000 _cell_length_a 11.2315 _cell_length_b 11.5390 _cell_length_c 14.3673 _exptl_crystal_F_000 800.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file xu2459Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CMM1 in P2(1)/c C19H22N3O.Br' _shelx_refln_list_code 4 _shelx_F_calc_maximum 211.12 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 1830.35 1838.66 42.01 o 2 0 0 11782.13 11312.52 169.94 o 3 0 0 400.05 419.61 13.74 o 4 0 0 4624.91 4506.93 75.21 o 5 0 0 2025.95 2004.82 41.38 o 6 0 0 3453.37 3714.92 69.07 o 7 0 0 1860.00 1971.71 94.27 o 8 0 0 66.80 85.31 37.84 o 9 0 0 432.49 478.05 71.68 o 10 0 0 703.54 662.15 36.49 o 11 0 0 1684.56 1575.38 59.56 o 12 0 0 319.55 350.40 54.00 o 13 0 0 0.95 -44.32 44.32 o 14 0 0 33.03 19.89 59.88 o 1 1 0 1461.59 1544.82 20.79 o 2 1 0 3125.97 3205.64 36.69 o 3 1 0 631.74 647.61 13.91 o 4 1 0 18.47 18.46 7.18 o 5 1 0 1590.28 1782.70 27.31 o 6 1 0 2382.99 2809.71 35.81 o 7 1 0 36.47 46.54 10.46 o 8 1 0 8.53 5.48 11.40 o 9 1 0 138.44 153.69 15.04 o 10 1 0 205.39 212.17 19.71 o 11 1 0 96.15 93.36 26.77 o 12 1 0 27.60 -2.21 34.11 o 13 1 0 0.00 -1.45 38.19 o 14 1 0 8.49 -41.67 41.67 o 0 2 0 2155.20 2416.08 56.78 o 1 2 0 3495.43 3675.33 40.90 o 2 2 0 7613.71 7798.44 84.36 o 3 2 0 7011.10 7422.85 81.99 o 4 2 0 2189.35 2144.39 37.76 o 5 2 0 1126.19 969.29 19.63 o 6 2 0 824.93 870.73 39.40 o 7 2 0 5027.47 4887.90 57.06 o 8 2 0 151.89 184.01 14.03 o 9 2 0 1854.26 1868.55 37.13 o 10 2 0 147.92 197.27 20.20 o 11 2 0 58.35 76.39 24.38 o 12 2 0 106.26 57.16 27.48 o 13 2 0 60.43 -4.25 55.28 o 14 2 0 20.26 32.42 42.07 o 1 3 0 77.93 100.47 6.30 o 2 3 0 2613.19 2834.94 33.64 o 3 3 0 964.13 1075.87 17.31 o 4 3 0 154.15 174.36 12.33 o 5 3 0 379.94 436.77 14.58 o 6 3 0 1217.91 1335.21 33.18 o 7 3 0 198.45 228.80 15.94 o 8 3 0 129.72 143.06 19.30 o 9 3 0 61.45 76.39 20.99 o 10 3 0 71.12 78.42 22.87 o 11 3 0 3.43 -23.49 23.49 o 12 3 0 2.95 28.72 26.87 o 13 3 0 24.94 53.64 31.22 o 14 3 0 29.26 -14.61 61.43 o 0 4 0 15048.83 13576.42 146.15 o 1 4 0 139.54 132.54 9.11 o 2 4 0 6479.67 6106.08 68.45 o 3 4 0 1694.92 1732.38 24.46 o 4 4 0 5607.10 5446.94 58.09 o 5 4 0 3001.42 2962.89 41.12 o 6 4 0 602.31 596.47 19.10 o 7 4 0 1561.34 1538.25 35.41 o 8 4 0 348.08 369.21 23.18 o 9 4 0 11.45 -2.04 18.34 o 10 4 0 354.53 382.61 28.57 o 11 4 0 67.30 86.38 26.17 o 12 4 0 116.68 138.54 30.14 o 13 4 0 35.82 36.76 44.12 o 1 5 0 1358.96 1430.70 20.12 o 2 5 0 55.18 79.72 6.94 o 3 5 0 194.90 225.01 11.11 o 4 5 0 102.56 88.94 12.16 o 5 5 0 306.73 323.14 26.29 o 6 5 0 742.68 702.45 24.04 o 7 5 0 78.09 85.80 16.69 o 8 5 0 877.16 883.69 31.07 o 9 5 0 39.09 37.94 20.43 o 10 5 0 1.83 -10.20 22.13 o 11 5 0 20.42 38.34 25.15 o 12 5 0 2.38 9.70 28.85 o 13 5 0 3.66 -23.42 31.83 o 0 6 0 2934.58 2683.88 40.30 o 1 6 0 354.03 350.25 11.46 o 2 6 0 5764.74 5651.78 59.48 o 3 6 0 258.40 221.85 11.37 o 4 6 0 1966.58 1900.50 36.27 o 5 6 0 518.38 439.54 20.00 o 6 6 0 278.26 278.18 20.08 o 7 6 0 1493.05 1332.38 34.88 o 8 6 0 356.09 308.20 44.30 o 9 6 0 611.28 601.67 30.98 o 10 6 0 4.27 18.88 22.74 o 11 6 0 67.96 88.85 27.34 o 12 6 0 316.53 310.94 34.86 o 13 6 0 5.65 27.72 50.33 o 1 7 0 2.58 -7.06 7.06 o 2 7 0 132.75 125.59 7.47 o 3 7 0 0.49 -7.70 7.70 o 4 7 0 66.46 89.63 11.31 o 5 7 0 72.41 102.25 15.02 o 6 7 0 330.44 315.09 20.68 o 7 7 0 94.77 89.61 18.33 o 8 7 0 46.17 64.99 20.48 o 9 7 0 25.08 3.27 21.35 o 10 7 0 131.54 87.93 26.56 o 11 7 0 111.89 140.87 29.77 o 12 7 0 1.70 20.18 37.43 o 0 8 0 919.04 888.99 21.75 o 1 8 0 17.73 27.60 8.76 o 2 8 0 2097.15 2072.12 29.90 o 3 8 0 218.73 198.16 13.24 o 4 8 0 343.62 322.10 16.33 o 5 8 0 1929.11 1839.62 34.19 o 6 8 0 59.04 54.81 14.67 o 7 8 0 14.56 -16.60 17.85 o 8 8 0 109.40 90.51 22.49 o 9 8 0 109.21 121.56 28.37 o 10 8 0 33.87 16.31 25.76 o 11 8 0 96.28 156.47 31.01 o 12 8 0 37.54 -8.46 57.40 o 1 9 0 277.96 334.17 16.00 o 2 9 0 20.81 6.88 15.86 o 3 9 0 30.81 37.10 10.30 o 4 9 0 27.90 19.28 12.41 o 5 9 0 64.98 84.39 14.64 o 6 9 0 247.67 260.99 19.65 o 7 9 0 31.59 45.68 17.46 o 8 9 0 26.11 22.18 21.95 o 9 9 0 16.60 10.63 24.57 o 10 9 0 21.39 17.44 26.53 o 11 9 0 19.90 -13.98 43.78 o 0 10 0 2168.23 2130.33 84.24 o 1 10 0 70.16 86.54 17.59 o 2 10 0 1217.29 1186.90 39.57 o 3 10 0 551.47 577.30 17.58 o 4 10 0 1183.94 1135.97 56.17 o 5 10 0 1319.87 1374.64 47.93 o 6 10 0 120.11 92.55 35.10 o 7 10 0 344.25 360.13 27.11 o 8 10 0 12.78 -20.59 22.91 o 9 10 0 116.71 128.85 41.49 o 10 10 0 13.69 -38.11 39.26 o 1 11 0 32.54 5.45 18.57 o 2 11 0 341.80 320.46 23.72 o 3 11 0 40.84 18.81 19.61 o 4 11 0 75.26 104.52 16.63 o 5 11 0 72.33 46.43 17.92 o 6 11 0 39.96 -2.83 20.71 o 7 11 0 0.12 -21.52 21.52 o 8 11 0 1.46 -12.71 47.92 o 9 11 0 0.53 -22.17 40.20 o 0 12 0 427.62 442.76 42.33 o 1 12 0 21.48 25.69 30.45 o 2 12 0 1865.95 1925.35 52.02 o 3 12 0 77.17 113.25 28.03 o 4 12 0 55.44 58.37 63.57 o 5 12 0 108.58 103.40 22.29 o 6 12 0 36.92 9.11 22.85 o 7 12 0 98.02 75.03 27.18 o 8 12 0 36.04 52.22 62.58 o 1 13 0 32.51 60.85 25.89 o 2 13 0 1.31 48.25 33.21 o 3 13 0 169.65 196.74 60.89 o 4 13 0 27.14 9.49 54.72 o 5 13 0 12.86 -4.25 54.52 o 6 13 0 42.84 71.24 24.66 o 7 13 0 19.62 82.00 64.61 o 0 14 0 661.60 755.96 55.97 o 1 14 0 31.64 14.33 28.07 o 2 14 0 158.46 189.75 35.32 o 3 14 0 91.04 83.31 61.43 o 4 14 0 107.11 74.46 62.98 o 5 14 0 136.02 169.04 69.09 o -14 1 1 71.96 122.72 58.57 o -13 1 1 1.06 -36.71 36.71 o -12 1 1 27.32 29.10 32.66 o -11 1 1 12.24 21.20 21.96 o -10 1 1 214.68 223.78 26.17 o -9 1 1 1274.45 1280.10 26.72 o -8 1 1 484.88 474.84 17.44 o -7 1 1 3025.04 2972.81 38.47 o -6 1 1 43.32 27.14 8.36 o -5 1 1 5529.79 5656.82 59.92 o -4 1 1 10725.15 11112.59 120.72 o -3 1 1 2821.11 2992.45 41.52 o -2 1 1 7050.59 7215.40 90.01 o -1 1 1 750.59 866.67 21.09 o 1 1 1 794.59 805.44 11.05 o 2 1 1 4018.83 4045.00 46.35 o 3 1 1 8713.31 8706.96 99.26 o 4 1 1 39.10 11.58 7.69 o 5 1 1 11390.67 10981.09 141.44 o 6 1 1 25.61 22.90 9.69 o 7 1 1 1478.44 1406.00 31.64 o 8 1 1 544.12 610.33 21.82 o 9 1 1 207.49 236.18 17.09 o 10 1 1 21.80 1.60 17.81 o 11 1 1 264.98 305.71 23.77 o 12 1 1 152.17 133.77 45.41 o 13 1 1 11.85 -38.29 38.29 o 14 1 1 35.05 -16.24 43.34 o -14 2 1 2.20 23.20 43.44 o -13 2 1 3.91 1.07 54.20 o -12 2 1 26.96 -0.59 25.14 o -11 2 1 61.39 55.13 22.32 o -10 2 1 22.23 27.80 20.50 o -9 2 1 26.82 31.98 14.53 o -8 2 1 193.07 214.99 14.83 o -7 2 1 65.11 63.35 10.54 o -6 2 1 36.77 29.81 8.16 o -5 2 1 182.81 197.03 9.66 o -4 2 1 471.55 463.16 12.90 o -3 2 1 2041.55 2159.84 29.70 o -2 2 1 397.99 451.16 10.87 o -1 2 1 1726.50 1796.56 19.56 o 0 2 1 2758.98 2882.25 29.55 o 1 2 1 5261.89 5358.66 52.73 o 2 2 1 1669.76 1676.26 28.02 o 3 2 1 266.40 299.36 8.26 o 4 2 1 2041.47 2238.43 35.95 o 5 2 1 37.12 25.18 9.53 o 6 2 1 1.01 -7.21 12.22 o 7 2 1 132.73 153.71 13.91 o 8 2 1 111.94 134.17 15.12 o 9 2 1 54.96 78.48 16.61 o 10 2 1 2.99 -3.71 17.58 o 11 2 1 3.19 2.19 19.60 o 12 2 1 38.85 -30.52 30.52 o 13 2 1 13.34 -13.16 35.65 o 14 2 1 44.29 83.79 64.29 o -14 3 1 2.28 -34.59 60.08 o -13 3 1 69.99 53.42 41.07 o -12 3 1 30.42 38.18 27.21 o -11 3 1 523.65 569.17 33.78 o -10 3 1 61.83 48.86 20.08 o -9 3 1 843.30 804.70 26.59 o -8 3 1 170.14 185.26 17.14 o -7 3 1 1555.74 1546.50 38.08 o -6 3 1 809.71 800.65 17.97 o -5 3 1 2521.72 2627.42 36.95 o -4 3 1 4103.99 3904.64 56.45 o -3 3 1 354.43 328.53 9.39 o -2 3 1 8490.54 8187.88 89.07 o -1 3 1 9047.63 8973.39 86.58 o 0 3 1 6764.63 6573.77 64.40 o 1 3 1 3640.26 3568.44 37.06 o 2 3 1 6550.98 6577.58 65.66 o 3 3 1 7719.20 7620.87 104.96 o 4 3 1 995.06 921.83 35.11 o 5 3 1 3683.25 3401.78 45.54 o 6 3 1 165.01 205.51 14.35 o 7 3 1 3688.15 3672.90 52.68 o 8 3 1 443.85 425.55 24.10 o 9 3 1 1127.29 1176.02 42.58 o 10 3 1 871.78 920.89 31.34 o 11 3 1 5.21 -18.86 23.25 o 12 3 1 13.51 35.04 28.11 o 13 3 1 1.79 -46.42 46.42 o -13 4 1 0.07 44.88 31.37 o -12 4 1 7.70 -14.03 27.35 o -11 4 1 17.65 13.69 27.33 o -10 4 1 8.26 9.61 21.26 o -9 4 1 145.88 133.23 21.49 o -8 4 1 468.30 441.59 24.94 o -7 4 1 147.26 158.63 17.29 o -6 4 1 0.16 -8.96 10.28 o -5 4 1 147.01 161.77 18.89 o -4 4 1 353.05 371.06 11.69 o -3 4 1 5.35 3.04 8.22 o -2 4 1 1977.38 2193.46 43.78 o -1 4 1 65.66 75.46 7.67 o 0 4 1 508.06 488.40 12.63 o 1 4 1 85.13 80.63 6.07 o 2 4 1 189.19 203.47 8.05 o 3 4 1 646.28 739.30 14.86 o 4 4 1 90.67 110.53 9.19 o 5 4 1 528.79 518.06 21.93 o 6 4 1 87.91 88.27 15.12 o 7 4 1 1.99 -10.51 14.42 o 8 4 1 145.96 149.11 19.16 o 9 4 1 2016.68 1886.64 45.68 o 10 4 1 1.29 -4.58 18.53 o 11 4 1 0.22 -10.48 24.75 o 12 4 1 1.86 32.79 27.46 o 13 4 1 12.54 21.78 35.44 o -13 5 1 4.54 24.76 31.94 o -12 5 1 3.68 1.70 27.97 o -11 5 1 213.51 236.72 28.48 o -10 5 1 79.78 90.82 23.65 o -9 5 1 587.09 567.83 32.50 o -8 5 1 582.98 566.95 34.03 o -7 5 1 1515.61 1416.52 35.13 o -6 5 1 2114.07 1962.40 38.84 o -5 5 1 2500.49 2441.59 36.81 o -4 5 1 4158.41 4122.32 58.32 o -3 5 1 1814.10 1946.98 22.93 o -2 5 1 18316.30 17545.33 224.75 o -1 5 1 488.31 573.22 11.93 o 0 5 1 10578.75 9846.81 88.72 o 1 5 1 2329.16 2388.68 24.13 o 2 5 1 1239.58 1153.34 16.16 o 3 5 1 3760.61 3760.52 75.57 o 4 5 1 533.62 457.97 16.19 o 5 5 1 3962.46 3654.49 69.46 o 6 5 1 74.60 80.34 14.58 o 7 5 1 1245.83 1145.01 31.87 o 8 5 1 117.31 132.83 20.60 o 9 5 1 2215.82 2230.04 50.70 o 10 5 1 14.08 21.27 39.19 o 11 5 1 146.90 172.19 29.14 o 12 5 1 116.67 96.18 31.49 o 13 5 1 3.30 -15.56 32.10 o -13 6 1 1.57 3.82 40.71 o -12 6 1 23.64 53.57 30.23 o -11 6 1 104.60 82.67 36.79 o -10 6 1 26.31 35.32 23.09 o -9 6 1 4.54 -27.61 27.61 o -8 6 1 262.00 224.75 23.04 o -7 6 1 610.48 576.13 26.36 o -6 6 1 214.73 225.83 18.40 o -5 6 1 383.69 379.43 25.57 o -4 6 1 379.91 436.10 19.45 o -3 6 1 1.92 3.95 6.07 o -2 6 1 252.16 290.12 11.89 o -1 6 1 0.65 0.84 7.24 o 0 6 1 254.66 264.84 10.18 o 1 6 1 151.65 138.62 9.76 o 2 6 1 812.77 849.50 14.69 o 3 6 1 17.69 18.29 7.98 o 4 6 1 1629.90 1865.11 34.23 o 5 6 1 18.82 41.05 15.51 o 6 6 1 20.54 16.51 16.94 o 7 6 1 300.49 275.58 21.60 o 8 6 1 4.52 3.03 18.06 o 9 6 1 63.35 56.19 21.64 o 10 6 1 2.00 9.47 24.12 o 11 6 1 0.99 -11.35 26.33 o 12 6 1 0.00 -28.34 28.34 o -12 7 1 6.26 -6.23 30.14 o -11 7 1 279.06 302.76 43.41 o -10 7 1 304.95 318.76 29.93 o -9 7 1 1423.88 1304.17 40.06 o -8 7 1 351.78 331.60 39.10 o -7 7 1 107.25 98.57 19.33 o -6 7 1 1686.46 1576.61 36.77 o -5 7 1 537.63 540.08 19.22 o -4 7 1 3905.56 3842.95 54.08 o -3 7 1 877.69 913.70 27.51 o -2 7 1 1367.63 1426.00 23.67 o -1 7 1 85.33 106.23 10.19 o 0 7 1 3422.63 3444.34 41.00 o 1 7 1 2857.85 2831.70 31.77 o 2 7 1 3996.66 3860.90 41.04 o 3 7 1 6375.44 6467.21 77.44 o 4 7 1 6.78 4.56 11.69 o 5 7 1 2274.41 2175.90 50.43 o 6 7 1 5.56 -17.84 17.84 o 7 7 1 4714.22 4349.56 72.22 o 8 7 1 7.32 1.10 18.98 o 9 7 1 215.77 196.02 25.70 o 10 7 1 364.62 400.36 31.89 o 11 7 1 1.25 -20.29 27.17 o 12 7 1 22.51 -15.40 39.05 o -12 8 1 0.20 61.77 43.39 o -11 8 1 0.21 -8.27 27.89 o -10 8 1 152.95 143.26 27.90 o -9 8 1 0.01 -21.76 22.98 o -8 8 1 155.12 141.85 23.26 o -7 8 1 10.61 -12.78 15.07 o -6 8 1 625.79 638.02 23.10 o -5 8 1 0.55 -12.31 12.31 o -4 8 1 20.04 20.17 10.87 o -3 8 1 145.72 147.69 11.39 o -2 8 1 12.20 13.37 10.45 o -1 8 1 302.69 312.71 15.89 o 0 8 1 37.64 50.92 9.10 o 1 8 1 648.24 687.04 15.20 o 2 8 1 73.64 65.03 10.19 o 3 8 1 1.27 -9.44 10.23 o 4 8 1 9.37 18.93 13.13 o 5 8 1 136.67 107.41 16.46 o 6 8 1 93.27 99.55 21.12 o 7 8 1 649.78 598.06 33.71 o 8 8 1 4.37 -11.40 20.66 o 9 8 1 13.88 6.83 23.18 o 10 8 1 178.56 217.33 29.40 o 11 8 1 3.34 -27.69 27.69 o -11 9 1 5.17 -31.20 40.77 o -10 9 1 9.55 -14.48 26.95 o -9 9 1 184.43 187.94 27.26 o -8 9 1 35.81 -5.23 21.28 o -7 9 1 567.52 593.42 35.01 o -6 9 1 285.81 300.63 22.23 o -5 9 1 866.21 956.77 25.63 o -4 9 1 1257.31 1258.64 26.90 o -3 9 1 20.28 4.94 17.70 o -2 9 1 2692.71 2564.25 50.78 o -1 9 1 153.96 190.27 19.88 o 0 9 1 2336.15 2259.53 35.94 o 1 9 1 1384.28 1529.10 26.95 o 2 9 1 860.47 807.51 20.23 o 3 9 1 577.74 573.17 19.92 o 4 9 1 388.29 398.38 21.21 o 5 9 1 437.69 397.75 22.84 o 6 9 1 28.56 18.58 25.51 o 7 9 1 463.34 421.15 26.92 o 8 9 1 240.76 256.09 38.02 o 9 9 1 181.71 151.79 28.00 o 10 9 1 72.51 83.42 54.64 o 11 9 1 81.07 81.97 64.92 o -10 10 1 52.11 72.76 42.57 o -9 10 1 0.01 -21.08 25.09 o -8 10 1 0.21 -22.44 22.44 o -7 10 1 4.21 -20.19 20.42 o -6 10 1 8.00 20.87 23.17 o -5 10 1 35.19 32.36 14.55 o -4 10 1 3.39 -0.82 12.51 o -3 10 1 3.65 2.45 19.41 o -2 10 1 0.04 -14.91 20.47 o -1 10 1 78.43 84.36 25.32 o 0 10 1 0.62 -10.99 10.99 o 1 10 1 121.66 133.03 22.11 o 2 10 1 3.16 17.48 12.02 o 3 10 1 35.40 31.92 18.92 o 4 10 1 75.35 75.89 17.05 o 5 10 1 1.00 -16.52 16.78 o 6 10 1 324.37 385.10 25.49 o 7 10 1 21.69 3.19 20.41 o 8 10 1 0.10 11.91 49.60 o 9 10 1 93.11 96.00 32.05 o 10 10 1 19.09 -29.27 59.05 o -9 11 1 41.65 97.06 45.33 o -8 11 1 32.33 27.76 38.13 o -7 11 1 364.62 314.88 50.01 o -6 11 1 130.74 107.31 21.17 o -5 11 1 188.73 199.28 25.37 o -4 11 1 296.37 356.70 30.14 o -3 11 1 228.16 221.18 35.05 o -2 11 1 345.45 398.70 25.37 o -1 11 1 36.47 18.88 26.63 o 0 11 1 376.78 385.17 28.91 o 1 11 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