#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2218104.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_2218104_Fobs loop_ _publ_author_name 'Li, Hui' 'Jin, Lin-Yu' 'Tao, Ruo-Jie' _publ_section_title ; 1,3-Diprop-2-ynyl-1H-imidazol-3-ium bromide ; _journal_coeditor_code FB2094 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o900 _journal_volume 64 _journal_year 2008 _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 112.263 _cell_angle_gamma 90.000 _cell_length_a 8.3439 _cell_length_b 12.1069 _cell_length_c 10.0413 _exptl_crystal_F_000 448.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file fb2094Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wan15 in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 199.35 _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 2279.44 2384.06 50.99 o 4 0 0 44.42 28.62 1.51 o 6 0 0 2269.56 2221.61 48.43 o 8 0 0 1678.57 1590.37 46.26 o 1 1 0 1072.21 1168.10 21.21 o 2 1 0 2620.57 2798.27 50.35 o 3 1 0 12619.25 13244.51 199.88 o 4 1 0 463.86 476.52 7.67 o 5 1 0 1829.59 1809.68 27.93 o 6 1 0 193.67 195.28 3.95 o 7 1 0 279.69 263.68 5.77 o 8 1 0 4.12 4.90 2.22 o 9 1 0 1650.75 1685.21 34.93 o 0 2 0 295.55 237.95 8.23 o 1 2 0 2242.70 2484.71 44.82 o 2 2 0 1773.20 1739.98 31.46 o 3 2 0 132.53 151.09 3.31 o 4 2 0 2400.04 2566.07 39.17 o 5 2 0 1534.75 1529.64 23.67 o 6 2 0 4152.50 4211.52 72.12 o 7 2 0 1016.37 1047.72 18.77 o 8 2 0 1086.99 1097.31 25.28 o 9 2 0 23.85 24.31 3.01 o 1 3 0 4984.73 5361.70 81.15 o 2 3 0 11281.13 11724.32 211.10 o 3 3 0 2478.80 2374.67 43.04 o 4 3 0 1216.75 1187.45 21.83 o 5 3 0 2346.74 2485.32 38.07 o 6 3 0 211.56 197.39 4.58 o 7 3 0 57.84 66.15 2.75 o 8 3 0 395.43 384.29 7.99 o 1 4 0 4281.25 4497.71 68.11 o 2 4 0 3114.53 3276.91 59.27 o 3 4 0 1174.05 1242.99 22.74 o 4 4 0 88.88 76.43 2.36 o 5 4 0 2092.39 2107.79 46.08 o 6 4 0 651.29 619.52 11.52 o 7 4 0 1190.29 1198.34 21.47 o 8 4 0 78.17 75.25 3.30 o 1 5 0 91.15 83.55 2.28 o 2 5 0 2657.53 2459.48 44.64 o 3 5 0 673.66 626.10 11.84 o 4 5 0 4380.36 4339.50 78.34 o 5 5 0 62.43 52.94 3.33 o 6 5 0 48.26 49.24 3.05 o 7 5 0 0.23 0.00 2.01 o 8 5 0 792.24 845.54 15.79 o 0 6 0 506.39 508.04 17.64 o 1 6 0 10107.66 10702.27 154.23 o 2 6 0 2.85 3.37 0.80 o 3 6 0 104.10 123.86 3.22 o 4 6 0 5.13 7.47 2.55 o 5 6 0 1322.57 1290.21 28.85 o 6 6 0 643.22 599.42 14.29 o 7 6 0 2838.45 2966.40 71.81 o 8 6 0 0.82 0.53 2.31 o 1 7 0 91.24 88.32 2.04 o 2 7 0 3473.91 3596.43 60.62 o 3 7 0 36.82 32.08 1.72 o 4 7 0 7006.17 7170.76 153.98 o 5 7 0 80.98 72.42 3.73 o 6 7 0 39.54 38.25 3.05 o 7 7 0 0.74 0.00 2.77 o 8 7 0 981.31 1036.26 43.38 o 0 8 0 67.31 54.82 2.40 o 1 8 0 3214.60 3214.31 46.15 o 2 8 0 182.21 174.66 4.85 o 3 8 0 465.55 475.87 9.53 o 4 8 0 279.85 257.40 7.19 o 5 8 0 2472.73 2412.89 52.95 o 6 8 0 1529.90 1490.14 33.37 o 7 8 0 1573.80 1566.24 35.44 o 1 9 0 840.69 848.87 15.23 o 2 9 0 1974.99 2027.74 31.35 o 3 9 0 3035.15 3065.08 66.68 o 4 9 0 1757.85 1658.36 36.77 o 5 9 0 869.15 823.39 19.26 o 6 9 0 288.25 277.52 10.98 o 7 9 0 30.11 28.46 3.46 o 0 10 0 4329.60 4395.39 94.90 o 1 10 0 814.66 814.96 15.59 o 2 10 0 1927.15 1959.25 30.28 o 3 10 0 113.63 116.74 4.57 o 4 10 0 21.63 31.96 8.43 o 5 10 0 304.28 286.92 8.26 o 6 10 0 1779.79 1780.94 39.95 o 1 11 0 250.56 242.00 4.73 o 2 11 0 349.26 337.73 7.05 o 3 11 0 1936.02 1863.70 41.29 o 4 11 0 33.34 35.80 3.18 o 5 11 0 285.33 291.59 8.54 o 0 12 0 2965.86 3011.71 65.45 o 1 12 0 25.24 24.05 1.66 o 2 12 0 397.35 419.23 14.31 o 3 12 0 167.20 167.29 5.80 o 4 12 0 305.48 302.35 8.82 o 5 12 0 0.65 4.31 3.05 o 1 13 0 859.77 878.97 16.24 o 2 13 0 20.79 15.29 2.90 o 3 13 0 1900.33 1949.19 43.25 o 0 14 0 1213.08 1261.30 28.57 o 1 14 0 99.49 96.19 3.67 o 2 14 0 705.13 685.57 16.63 o -9 0 1 342.31 325.37 11.76 o -7 0 1 1375.72 1235.25 97.02 o -5 0 1 8806.89 9048.71 193.97 o -3 0 1 1810.94 1716.19 36.88 o 1 0 1 6611.87 7360.33 157.48 o 3 0 1 5791.60 5812.01 124.07 o 5 0 1 9.42 9.57 1.51 o 7 0 1 1990.12 1878.89 54.10 o -9 1 1 79.38 82.77 4.01 o -8 1 1 2105.69 2138.12 37.37 o -7 1 1 1098.84 1046.65 18.68 o -6 1 1 1485.54 1495.99 23.28 o -5 1 1 516.46 569.20 9.17 o -4 1 1 1838.04 1956.66 29.90 o -3 1 1 104.38 94.50 1.93 o -2 1 1 15905.00 15572.30 279.67 o -1 1 1 241.19 222.66 7.84 o 0 1 1 3805.15 4060.32 79.23 o 1 1 1 335.80 336.62 7.42 o 2 1 1 8.82 15.59 1.18 o 3 1 1 907.06 906.01 14.09 o 4 1 1 5331.95 5563.34 84.27 o 5 1 1 23.68 18.72 1.18 o 6 1 1 3909.85 3956.75 68.03 o 7 1 1 602.18 556.82 12.47 o 8 1 1 5.92 2.77 2.34 o -9 2 1 332.08 333.15 16.27 o -8 2 1 2.14 0.00 1.88 o -7 2 1 11.20 12.28 1.78 o -6 2 1 855.10 855.89 21.63 o -5 2 1 4151.19 4232.23 64.22 o -4 2 1 853.84 787.65 12.31 o -3 2 1 8403.56 8429.08 151.42 o -2 2 1 1866.19 2017.90 36.40 o -1 2 1 2831.75 3029.64 45.82 o 0 2 1 3035.47 3235.33 46.40 o 1 2 1 11156.38 11500.94 398.28 o 2 2 1 2448.35 2432.47 44.01 o 3 2 1 5711.49 5929.96 106.70 o 4 2 1 1092.45 1074.25 16.65 o 5 2 1 10.86 14.93 2.59 o 6 2 1 59.65 61.20 2.56 o 7 2 1 1217.92 1170.72 24.53 o 8 2 1 867.83 824.85 18.02 o -9 3 1 379.20 386.85 9.69 o -8 3 1 1476.93 1520.08 26.99 o -7 3 1 704.31 708.79 13.17 o -6 3 1 1596.82 1673.65 29.15 o -5 3 1 14.02 26.36 1.26 o -4 3 1 34.80 29.65 2.55 o -3 3 1 3252.61 3237.43 58.36 o -2 3 1 4055.58 4075.97 73.39 o -1 3 1 7546.76 7944.77 120.06 o 0 3 1 7792.19 8468.82 121.48 o 1 3 1 300.91 261.34 5.70 o 2 3 1 0.42 0.90 0.86 o 3 3 1 499.63 458.40 10.60 o 4 3 1 1654.69 1550.55 28.44 o 5 3 1 3730.38 3802.23 65.04 o 6 3 1 1734.19 1711.92 29.92 o 7 3 1 1192.49 1132.21 20.37 o 8 3 1 23.87 19.56 2.90 o -9 4 1 277.86 313.36 7.16 o -8 4 1 136.61 129.05 3.97 o -7 4 1 1216.88 1219.09 21.76 o -6 4 1 1811.80 1817.51 31.77 o -5 4 1 808.02 807.49 15.26 o -4 4 1 9698.99 10274.62 184.53 o -3 4 1 1270.49 1307.82 24.01 o -2 4 1 944.94 993.36 18.25 o -1 4 1 6.76 6.86 0.61 o 0 4 1 1914.68 1953.32 28.27 o 1 4 1 4604.72 4895.02 88.03 o 2 4 1 4443.58 4474.47 80.71 o 3 4 1 2528.96 2570.95 46.59 o 4 4 1 1740.20 1750.63 38.28 o 5 4 1 375.59 371.35 19.01 o 6 4 1 1031.91 1038.46 18.63 o 7 4 1 536.85 546.08 10.64 o 8 4 1 1254.31 1308.95 27.58 o -8 5 1 83.79 79.26 3.47 o -7 5 1 2524.04 2664.99 46.04 o -6 5 1 80.06 68.86 3.73 o -5 5 1 914.91 879.46 16.56 o -4 5 1 41.27 45.63 1.95 o -3 5 1 4010.72 3993.60 72.06 o -2 5 1 229.70 235.74 9.05 o -1 5 1 10033.44 10279.43 184.95 o 0 5 1 1214.31 1228.16 17.98 o 1 5 1 3910.35 4371.00 62.76 o 2 5 1 300.87 299.17 5.94 o 3 5 1 3412.14 3600.35 65.03 o 4 5 1 1573.10 1558.25 49.00 o 5 5 1 2753.14 2793.21 60.65 o 6 5 1 89.16 84.63 5.10 o 7 5 1 887.78 921.61 16.93 o 8 5 1 118.17 129.95 4.36 o -8 6 1 13.66 17.17 3.31 o -7 6 1 133.14 121.45 4.84 o -6 6 1 2800.96 2817.48 61.32 o -5 6 1 24.59 25.44 2.34 o -4 6 1 2168.66 1975.11 53.45 o -3 6 1 117.95 140.17 3.54 o -2 6 1 1306.55 1343.04 19.78 o -1 6 1 62.52 63.50 2.18 o 0 6 1 3541.45 3784.69 54.59 o 1 6 1 0.14 2.29 0.75 o 2 6 1 8884.74 9261.75 166.78 o 3 6 1 167.10 167.68 5.12 o 4 6 1 1167.71 1148.97 25.56 o 5 6 1 173.80 173.48 5.54 o 6 6 1 569.96 550.99 13.51 o 7 6 1 1.71 1.85 2.16 o -8 7 1 15.80 21.08 2.94 o -7 7 1 1035.42 1064.71 24.44 o -6 7 1 995.20 1016.98 23.22 o -5 7 1 58.89 54.28 3.18 o -4 7 1 144.05 142.60 3.83 o -3 7 1 2783.92 2738.64 49.94 o -2 7 1 6.16 4.56 0.87 o -1 7 1 8071.58 8393.51 120.99 o 0 7 1 179.79 169.63 3.09 o 1 7 1 332.02 293.88 4.80 o 2 7 1 74.73 82.18 2.37 o 3 7 1 1212.16 1147.62 25.67 o 4 7 1 1097.97 1095.97 24.61 o 5 7 1 4188.41 4166.34 90.00 o 6 7 1 24.17 25.69 2.77 o 7 7 1 863.18 834.14 19.81 o -7 8 1 83.46 100.69 4.99 o -6 8 1 593.39 584.24 14.29 o -5 8 1 233.91 223.49 6.64 o -4 8 1 4861.10 4890.51 105.62 o -3 8 1 539.21 500.83 9.92 o -2 8 1 434.22 410.34 9.93 o -1 8 1 289.74 322.12 5.64 o 0 8 1 1712.22 1729.79 26.63 o 1 8 1 2033.72 2192.15 32.03 o 2 8 1 4661.97 4810.42 81.38 o 3 8 1 322.61 307.13 16.66 o 4 8 1 11.55 12.54 2.22 o 5 8 1 2.94 0.51 2.55 o 6 8 1 143.32 151.25 5.68 o 7 8 1 264.94 268.26 8.30 o -7 9 1 1768.63 1716.89 38.56 o -6 9 1 7.95 6.86 4.90 o -5 9 1 276.11 266.99 7.59 o -4 9 1 16.93 16.95 4.31 o -3 9 1 734.33 709.38 18.82 o -2 9 1 2363.09 2435.99 37.44 o -1 9 1 1954.94 1963.78 28.63 o 0 9 1 1598.83 1545.05 46.16 o 1 9 1 441.36 450.04 7.60 o 2 9 1 149.84 149.79 5.12 o 3 9 1 393.16 364.40 9.38 o 4 9 1 411.07 395.40 10.21 o 5 9 1 1262.47 1229.82 40.38 o 6 9 1 652.21 652.81 15.96 o -6 10 1 644.08 608.48 15.12 o -5 10 1 2437.66 2394.04 52.67 o -4 10 1 121.88 108.15 4.41 o -3 10 1 883.14 845.69 16.27 o -2 10 1 138.74 137.29 3.22 o -1 10 1 27.42 23.24 1.51 o 0 10 1 1539.48 1570.51 24.46 o 1 10 1 1864.21 1889.79 29.22 o 2 10 1 1760.00 1794.30 39.67 o 3 10 1 1736.49 1675.65 37.22 o 4 10 1 1337.38 1264.08 28.57 o 5 10 1 23.13 23.89 2.90 o 6 10 1 20.36 16.61 3.33 o -6 11 1 410.11 407.51 11.05 o -5 11 1 28.31 30.95 3.18 o -4 11 1 128.82 120.38 5.49 o -3 11 1 691.92 681.81 16.24 o -2 11 1 2988.11 2976.73 45.78 o -1 11 1 192.61 176.19 3.80 o 0 11 1 2777.87 2906.45 44.72 o 1 11 1 483.07 477.61 9.30 o 2 11 1 217.40 207.13 6.08 o 3 11 1 190.81 179.05 5.92 o 4 11 1 2497.77 2456.72 54.07 o 5 11 1 277.06 275.82 8.26 o -5 12 1 1955.92 1920.79 42.97 o -4 12 1 501.07 492.36 12.56 o -3 12 1 1537.65 1513.65 36.46 o -2 12 1 4.87 2.05 1.33 o -1 12 1 24.09 28.87 1.75 o 0 12 1 108.01 102.91 3.01 o 1 12 1 1878.91 1921.08 33.73 o 2 12 1 218.16 213.27 6.64 o 3 12 1 1959.58 2001.04 44.47 o 4 12 1 4.23 3.14 2.77 o -4 13 1 181.98 190.03 9.60 o -3 13 1 173.25 166.03 6.08 o -2 13 1 2151.21 2183.86 38.28 o -1 13 1 2.82 4.83 1.64 o 0 13 1 1357.30 1420.13 32.68 o 1 13 1 420.78 417.53 8.53 o 2 13 1 14.86 12.14 2.62 o 3 13 1 75.02 76.40 4.24 o -2 14 1 511.82 525.67 10.55 o -1 14 1 386.09 377.79 7.06 o 0 14 1 280.72 292.86 6.68 o 1 14 1 1583.71 1625.96 28.96 o -8 0 2 1806.86 1852.54 40.73 o -6 0 2 10.47 12.81 1.88 o -4 0 2 566.80 487.83 10.92 o -2 0 2 21949.60 19828.60 694.48 o 0 0 2 3035.53 3080.00 102.31 o 2 0 2 8732.92 9199.87 196.49 o 4 0 2 10032.55 10583.10 226.12 o 6 0 2 1327.05 1211.69 35.67 o 8 0 2 62.23 53.31 4.70 o -9 1 2 13.84 13.03 3.26 o -8 1 2 11.41 10.47 1.78 o -7 1 2 2948.16 2979.62 50.30 o -6 1 2 259.20 267.69 4.82 o -5 1 2 6468.36 6659.55 100.71 o -4 1 2 23.53 18.81 0.92 o -3 1 2 0.80 5.87 0.62 o -2 1 2 1316.31 1422.89 20.45 o -1 1 2 1526.36 1562.80 27.49 o 0 1 2 167.66 137.66 3.31 o 1 1 2 14442.83 15154.19 273.14 o 2 1 2 465.28 467.49 8.69 o 3 1 2 968.01 999.74 15.55 o 4 1 2 175.82 187.38 3.52 o 5 1 2 1381.53 1298.43 22.81 o 6 1 2 647.94 609.99 13.31 o 7 1 2 1893.06 1829.27 37.42 o 8 1 2 286.49 265.03 7.34 o -9 2 2 596.49 628.55 15.23 o -8 2 2 936.38 947.12 17.12 o -7 2 2 337.81 349.95 6.21 o -6 2 2 193.41 203.41 4.70 o -5 2 2 338.23 312.19 5.32 o -4 2 2 5573.98 5869.09 88.80 o -3 2 2 3823.23 3868.30 69.61 o -2 2 2 8020.27 7894.60 141.50 o -1 2 2 2044.91 2235.92 50.62 o 0 2 2 8721.75 8930.87 153.34 o 1 2 2 1360.83 1554.73 33.58 o 2 2 2 3900.82 3847.82 82.68 o 3 2 2 1876.73 1939.44 41.85 o 4 2 2 2467.89 2377.21 40.90 o 5 2 2 334.96 325.38 6.54 o 6 2 2 128.60 122.13 4.02 o 7 2 2 0.10 1.67 2.17 o 8 2 2 458.08 453.94 10.81 o -9 3 2 23.46 21.81 3.18 o -8 3 2 982.22 973.68 17.63 o -7 3 2 1473.62 1512.36 23.61 o -6 3 2 785.84 781.59 12.57 o -5 3 2 897.22 838.14 13.23 o -4 3 2 907.71 889.10 16.59 o -3 3 2 220.47 220.00 4.59 o -2 3 2 366.78 344.59 8.71 o -1 3 2 16899.02 17217.20 253.84 o 1 3 2 2897.93 2852.17 61.32 o 2 3 2 1552.23 1531.34 33.20 o 3 3 2 104.37 79.61 2.77 o 4 3 2 0.88 0.39 1.39 o 5 3 2 1439.66 1462.44 25.74 o 6 3 2 486.89 471.15 9.16 o 7 3 2 1634.08 1619.99 33.54 o 8 3 2 438.68 424.88 10.53 o -9 4 2 1133.20 1195.76 27.45 o -8 4 2 813.11 802.86 14.87 o -7 4 2 494.41 479.88 11.20 o -6 4 2 152.07 148.01 3.28 o -5 4 2 1711.50 1665.03 30.58 o -4 4 2 3538.88 3537.35 64.01 o -3 4 2 3498.31 3398.78 61.35 o -2 4 2 926.71 861.78 14.05 o -1 4 2 2616.03 2715.37 42.33 o 0 4 2 468.61 495.68 7.40 o 1 4 2 1544.27 1562.20 28.40 o 2 4 2 1029.20 1094.54 24.16 o 3 4 2 6291.14 6580.17 140.81 o 4 4 2 1932.92 1969.99 42.97 o 5 4 2 1733.47 1755.86 38.73 o 6 4 2 310.06 305.90 6.62 o 7 4 2 11.31 7.06 2.49 o 8 4 2 266.04 248.44 7.34 o -9 5 2 31.50 41.14 3.73 o -8 5 2 885.80 919.07 21.26 o -7 5 2 46.28 47.56 2.36 o -6 5 2 5277.67 5406.15 97.88 o -5 5 2 742.31 773.98 14.67 o -4 5 2 2257.86 2239.58 40.83 o -3 5 2 22.20 24.46 2.25 o -2 5 2 900.80 887.05 13.83 o -1 5 2 143.60 152.36 10.81 o 0 5 2 2330.30 2245.24 32.42 o 1 5 2 711.75 690.94 11.96 o 2 5 2 4360.19 4465.87 80.71 o 3 5 2 418.93 426.56 10.05 o 4 5 2 884.10 823.24 61.74 o 5 5 2 20.72 20.55 5.10 o 6 5 2 2818.98 2898.87 50.26 o 7 5 2 243.81 233.07 5.79 o -8 6 2 0.94 0.57 4.12 o -7 6 2 342.16 339.05 9.10 o -6 6 2 2.75 6.53 2.34 o -5 6 2 927.92 908.75 17.21 o -4 6 2 20.80 18.43 2.77 o -3 6 2 10354.79 10862.40 195.24 o -2 6 2 58.28 69.63 2.51 o -1 6 2 3172.79 3172.11 45.84 o 0 6 2 170.70 198.49 5.89 o 1 6 2 2335.33 2567.84 43.38 o 2 6 2 716.84 690.06 15.79 o 3 6 2 2892.19 2563.69 55.85 o 4 6 2 58.83 59.72 3.18 o 5 6 2 4192.11 4279.01 111.72 o 6 6 2 1.53 5.68 2.49 o 7 6 2 36.11 48.03 3.01 o -8 7 2 113.53 107.63 5.12 o -7 7 2 35.68 28.84 3.18 o -6 7 2 4068.34 4110.00 89.16 o -5 7 2 205.29 197.94 4.89 o -4 7 2 1323.47 1269.62 23.66 o -3 7 2 177.91 181.27 4.37 o -2 7 2 1455.21 1424.54 20.84 o -1 7 2 313.65 317.06 5.36 o 0 7 2 6393.07 6894.15 98.94 o 1 7 2 96.78 89.78 2.50 o 2 7 2 3549.81 3649.08 87.68 o 3 7 2 387.05 368.73 11.76 o 4 7 2 70.49 52.39 3.33 o 5 7 2 226.92 214.24 6.51 o 6 7 2 1439.97 1459.09 32.98 o 7 7 2 107.48 110.79 7.26 o -8 8 2 411.42 433.59 11.55 o -7 8 2 432.82 435.13 11.27 o -6 8 2 3.34 4.27 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