#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/74/2217443.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_2217443_Fobs loop_ _publ_author_name 'Zhu, Fang-Hua' 'Yang, Jun-Xiao' 'Zhang, Lin' 'Xie, Ru-Gang' _publ_section_title ; 1-[Bicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]-3-(but-3-enyl)imidazolium bromide ; _journal_coeditor_code CI2512 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o433 _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 107.757 _cell_angle_gamma 90.000 _cell_length_a 9.3425 _cell_length_b 11.7752 _cell_length_c 13.6954 _exptl_crystal_F_000 624.00 _reflns_d_resolution_high 0.8251 _[local]_cod_data_source_file ci2512Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 209.48 _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 1153.61 1471.36 15.06 o 2 0 0 3971.63 3771.89 35.64 o 3 0 0 15163.86 14371.25 91.04 o 4 0 0 3154.19 2961.30 45.69 o 5 0 0 935.68 1016.76 32.04 o 6 0 0 5172.70 4877.92 73.49 o 7 0 0 2189.90 2035.42 52.57 o 8 0 0 24.17 55.53 20.38 o 9 0 0 141.94 248.47 29.89 o 10 0 0 550.67 663.53 43.50 o 1 1 0 713.03 1001.17 14.21 o 2 1 0 17429.82 11535.73 37.68 o 3 1 0 34.48 0.87 21.27 o 4 1 0 4236.58 3746.62 50.23 o 5 1 0 2934.16 2850.60 48.68 o 6 1 0 3.79 0.02 31.97 o 7 1 0 12.53 5.13 35.64 o 8 1 0 692.33 593.87 53.65 o 9 1 0 23.00 0.03 41.70 o 10 1 0 66.76 120.62 28.58 o 0 2 0 96.54 107.42 7.86 o 1 2 0 2530.32 2850.14 28.66 o 2 2 0 1094.30 1173.89 23.45 o 3 2 0 31.66 34.53 20.96 o 4 2 0 992.98 978.05 28.28 o 5 2 0 47.81 51.52 28.02 o 6 2 0 336.13 349.27 36.46 o 7 2 0 9.07 0.02 36.12 o 8 2 0 57.12 50.26 38.79 o 9 2 0 1.23 0.03 43.36 o 10 2 0 8.31 61.56 39.94 o 1 3 0 2953.29 3477.31 37.06 o 2 3 0 1965.81 2441.98 34.87 o 3 3 0 9.06 10.45 20.76 o 4 3 0 301.18 294.58 18.49 o 5 3 0 1351.89 1103.52 42.28 o 6 3 0 11.14 0.02 34.36 o 7 3 0 59.30 76.89 35.28 o 8 3 0 95.94 57.94 41.12 o 9 3 0 0.57 28.90 43.81 o 10 3 0 1.34 21.48 39.88 o 0 4 0 15348.09 14964.12 54.94 o 1 4 0 2814.49 3195.72 41.19 o 2 4 0 2211.36 2476.03 38.80 o 3 4 0 5781.39 5558.45 63.19 o 4 4 0 976.66 886.34 30.72 o 5 4 0 391.24 320.40 24.61 o 6 4 0 1293.02 1220.58 42.78 o 7 4 0 405.72 379.44 43.17 o 8 4 0 37.82 50.91 38.70 o 9 4 0 168.75 174.28 48.88 o 10 4 0 108.39 71.31 56.10 o 1 5 0 3072.22 3101.92 43.90 o 2 5 0 6986.48 7488.14 75.99 o 3 5 0 60.05 97.11 17.10 o 4 5 0 1589.71 1731.22 41.47 o 5 5 0 2003.69 2000.35 49.59 o 6 5 0 42.82 65.61 19.29 o 7 5 0 109.63 23.91 44.23 o 8 5 0 756.21 901.80 46.43 o 9 5 0 6.93 0.03 51.65 o 10 5 0 24.82 3.51 53.56 o 0 6 0 3195.19 3571.21 52.25 o 1 6 0 516.54 569.47 23.20 o 2 6 0 407.02 412.18 24.01 o 3 6 0 529.57 553.93 26.30 o 4 6 0 7.46 12.25 31.61 o 5 6 0 25.31 27.68 36.29 o 6 6 0 176.99 180.39 24.83 o 7 6 0 547.92 496.16 36.57 o 8 6 0 17.96 12.90 43.23 o 9 6 0 147.21 110.08 54.13 o 1 7 0 144.27 150.81 17.79 o 2 7 0 44.77 18.23 35.97 o 3 7 0 116.95 145.03 25.63 o 4 7 0 46.32 62.50 21.26 o 5 7 0 740.26 773.21 36.01 o 6 7 0 47.96 71.41 36.28 o 7 7 0 3.95 0.02 49.59 o 8 7 0 6.40 56.12 40.03 o 9 7 0 8.44 67.91 45.87 o 0 8 0 1747.93 2027.21 48.11 o 1 8 0 313.69 334.82 25.28 o 2 8 0 1185.09 1288.07 42.51 o 3 8 0 685.44 658.31 33.55 o 4 8 0 228.82 186.88 25.71 o 5 8 0 29.77 0.02 42.54 o 6 8 0 343.53 321.73 34.79 o 7 8 0 30.30 39.32 44.33 o 8 8 0 14.97 0.03 50.63 o 1 9 0 719.27 766.40 37.51 o 2 9 0 1260.96 1348.01 47.43 o 3 9 0 129.71 138.86 24.09 o 4 9 0 1737.53 1678.29 51.86 o 5 9 0 269.76 269.82 36.12 o 6 9 0 17.65 57.05 36.92 o 7 9 0 233.08 261.58 37.85 o 8 9 0 96.23 69.00 56.16 o 0 10 0 742.73 859.37 40.82 o 1 10 0 151.81 91.05 45.93 o 2 10 0 330.57 269.18 31.27 o 3 10 0 80.59 78.61 25.27 o 4 10 0 169.15 165.52 27.79 o 5 10 0 15.42 67.52 38.20 o 6 10 0 231.26 290.89 33.41 o 7 10 0 34.55 35.51 46.97 o 1 11 0 12.40 0.02 46.87 o 2 11 0 31.59 50.76 26.43 o 3 11 0 24.36 80.64 43.77 o 4 11 0 28.22 22.28 48.46 o 5 11 0 52.88 0.03 50.78 o 6 11 0 37.65 45.64 47.12 o 0 12 0 6.45 37.87 38.97 o 1 12 0 0.12 0.03 47.78 o 2 12 0 65.65 38.65 48.53 o 3 12 0 12.98 62.91 44.21 o 4 12 0 4.88 19.67 44.37 o 5 12 0 23.88 0.03 51.46 o 1 13 0 264.21 297.92 39.91 o 2 13 0 10.81 0.03 51.29 o 3 13 0 20.00 0.03 58.01 o 4 13 0 50.63 0.03 59.38 o 0 14 0 4.62 0.03 57.37 o 1 14 0 47.26 27.55 54.63 o -10 1 1 139.25 181.21 26.77 o -9 1 1 344.24 339.81 31.19 o -8 1 1 160.79 202.09 21.88 o -7 1 1 729.70 779.14 32.45 o -6 1 1 1505.19 1755.25 39.83 o -5 1 1 327.87 364.98 20.06 o -4 1 1 2520.24 2681.06 37.52 o -3 1 1 79.66 62.57 10.57 o -2 1 1 454.50 484.92 12.76 o -1 1 1 47.71 56.89 5.01 o 0 1 1 7443.67 5702.59 33.66 o 1 1 1 1244.76 1418.34 19.10 o 2 1 1 20657.71 18166.60 69.25 o 3 1 1 849.20 769.02 23.04 o 4 1 1 349.76 342.62 20.15 o 5 1 1 1137.66 1011.11 31.73 o 6 1 1 345.25 328.15 26.15 o 7 1 1 12.94 4.27 34.71 o 8 1 1 170.70 107.68 46.95 o 9 1 1 106.72 112.23 28.11 o 10 1 1 36.46 62.92 41.82 o -10 2 1 0.12 0.03 41.28 o -9 2 1 195.41 217.41 28.64 o -8 2 1 1650.44 1819.91 49.83 o -7 2 1 260.08 226.68 23.02 o -6 2 1 1826.73 1915.13 42.41 o -5 2 1 3685.95 3601.99 51.53 o -4 2 1 2147.38 2350.70 37.11 o -3 2 1 5334.41 5392.00 49.56 o -2 2 1 10646.15 10708.64 63.80 o -1 2 1 13540.24 12020.73 44.46 o 0 2 1 930.54 951.72 16.45 o 1 2 1 1034.99 1305.85 21.25 o 2 2 1 5578.83 6064.63 53.37 o 3 2 1 475.08 473.30 20.68 o 4 2 1 4816.56 4460.40 57.38 o 5 2 1 1494.20 1463.06 38.58 o 6 2 1 348.60 344.72 26.99 o 7 2 1 767.26 877.86 38.12 o 8 2 1 18.73 0.02 43.29 o 9 2 1 42.85 0.03 49.17 o 10 2 1 63.94 95.34 47.52 o -10 3 1 230.39 284.30 32.67 o -9 3 1 66.89 85.18 38.85 o -8 3 1 543.88 526.99 32.40 o -7 3 1 959.15 998.41 36.89 o -6 3 1 1172.61 1272.70 35.08 o -5 3 1 285.36 280.20 19.73 o -4 3 1 3734.46 3387.70 46.16 o -3 3 1 3675.97 3486.97 41.86 o -2 3 1 502.20 472.69 15.83 o -1 3 1 9246.73 8460.93 57.36 o 0 3 1 6006.58 5927.69 49.06 o 1 3 1 468.71 550.17 18.21 o 2 3 1 7235.88 8524.43 69.56 o 3 3 1 4807.08 4658.75 56.08 o 4 3 1 89.55 110.83 14.56 o 5 3 1 1730.78 1800.91 44.55 o 6 3 1 706.71 684.08 32.47 o 7 3 1 38.74 0.02 41.25 o 8 3 1 410.80 383.52 33.16 o 9 3 1 245.13 361.88 37.57 o 10 3 1 17.96 0.03 50.17 o -10 4 1 72.52 103.35 28.04 o -9 4 1 1.95 0.03 37.58 o -8 4 1 144.26 80.20 41.68 o -7 4 1 15.48 0.02 37.72 o -6 4 1 515.76 507.02 25.45 o -5 4 1 292.23 223.18 19.10 o -4 4 1 823.34 853.07 25.92 o -3 4 1 806.81 745.84 22.60 o -2 4 1 2123.85 2190.57 33.62 o -1 4 1 614.77 653.99 19.92 o 0 4 1 1613.42 1625.27 29.28 o 1 4 1 398.75 390.13 19.22 o 2 4 1 145.11 118.32 15.63 o 3 4 1 785.92 860.44 28.20 o 4 4 1 1897.05 1939.71 42.77 o 5 4 1 920.54 985.38 35.50 o 6 4 1 60.06 63.91 38.13 o 7 4 1 98.16 69.29 43.14 o 8 4 1 130.90 82.41 46.24 o 9 4 1 1.05 0.03 48.46 o 10 4 1 13.42 43.71 46.75 o -10 5 1 22.99 0.03 47.01 o -9 5 1 0.90 0.03 40.06 o -8 5 1 4.38 0.03 35.68 o -7 5 1 1.73 27.04 31.14 o -6 5 1 201.42 197.95 21.76 o -5 5 1 3.54 0.02 27.65 o -4 5 1 461.64 470.16 21.22 o -3 5 1 81.57 76.89 12.79 o -2 5 1 20.00 0.02 21.51 o -1 5 1 97.47 108.84 12.33 o 0 5 1 119.11 160.49 14.84 o 1 5 1 751.56 828.05 25.18 o 2 5 1 157.02 133.25 16.44 o 3 5 1 4.20 22.06 26.16 o 4 5 1 34.62 37.55 29.84 o 5 5 1 368.26 383.81 28.40 o 6 5 1 213.59 223.35 25.88 o 7 5 1 237.92 260.20 30.16 o 8 5 1 186.76 192.76 29.37 o 9 5 1 4.82 66.94 44.86 o -9 6 1 29.40 10.21 44.62 o -8 6 1 606.77 597.50 35.93 o -7 6 1 187.09 168.13 23.80 o -6 6 1 1108.94 1115.13 39.24 o -5 6 1 965.58 998.83 34.47 o -4 6 1 200.78 170.81 20.18 o -3 6 1 189.73 180.59 16.91 o -2 6 1 2449.42 2347.24 40.83 o -1 6 1 837.34 825.29 24.96 o 0 6 1 731.43 771.15 27.01 o 1 6 1 1827.69 1892.61 40.72 o 2 6 1 1867.53 2029.30 43.47 o 3 6 1 570.28 606.06 27.99 o 4 6 1 2213.12 2248.98 51.31 o 5 6 1 6.01 0.02 38.32 o 6 6 1 286.26 319.94 30.66 o 7 6 1 120.80 170.73 30.07 o 8 6 1 90.19 101.64 28.30 o 9 6 1 16.68 0.03 48.63 o -9 7 1 122.47 4.59 54.51 o -8 7 1 44.91 32.10 39.32 o -7 7 1 990.90 1107.80 44.64 o -6 7 1 778.74 781.99 36.53 o -5 7 1 226.23 245.29 23.71 o -4 7 1 1667.96 1617.80 40.69 o -3 7 1 1772.33 1681.12 40.01 o -2 7 1 0.71 0.02 26.46 o -1 7 1 1159.28 1106.94 31.55 o 0 7 1 6853.60 7324.05 83.71 o 1 7 1 29.63 4.68 30.32 o 2 7 1 1501.93 1730.06 44.75 o 3 7 1 3231.46 3247.57 60.90 o 4 7 1 0.44 0.02 39.49 o 5 7 1 332.25 360.72 32.06 o 6 7 1 487.23 495.55 35.29 o 7 7 1 12.32 0.03 46.78 o 8 7 1 34.08 85.07 30.05 o 9 7 1 117.95 137.94 54.63 o -9 8 1 126.63 178.33 30.46 o -8 8 1 74.92 74.16 44.69 o -7 8 1 6.56 47.79 31.77 o -6 8 1 137.67 168.54 23.55 o -5 8 1 595.46 631.11 32.74 o -4 8 1 27.10 0.02 34.02 o -3 8 1 1030.98 1048.12 36.84 o -2 8 1 2178.16 2052.41 27.12 o -1 8 1 35.48 49.40 27.52 o 0 8 1 480.98 500.61 29.41 o 1 8 1 1078.59 987.46 36.43 o 2 8 1 197.35 189.67 24.20 o 3 8 1 41.67 41.18 40.00 o 4 8 1 858.17 845.90 39.15 o 5 8 1 1093.67 1168.98 45.07 o 6 8 1 31.89 44.48 39.82 o 7 8 1 326.09 339.07 33.39 o 8 8 1 39.14 58.02 49.03 o -8 9 1 82.31 41.35 46.62 o -7 9 1 0.58 0.03 41.67 o -6 9 1 25.27 0.03 34.70 o -5 9 1 24.26 66.19 21.37 o -4 9 1 17.94 0.02 37.39 o -3 9 1 12.41 6.85 33.13 o -2 9 1 422.37 371.00 27.31 o -1 9 1 11.48 0.02 33.53 o 0 9 1 91.69 128.67 21.60 o 1 9 1 184.31 192.59 25.16 o 2 9 1 50.87 48.59 40.32 o 3 9 1 187.89 205.66 27.00 o 4 9 1 6.25 0.02 40.44 o 5 9 1 16.75 0.03 43.60 o 6 9 1 87.29 21.93 51.58 o 7 9 1 61.70 46.92 29.56 o 8 9 1 0.24 0.03 57.46 o -7 10 1 11.48 0.05 39.31 o -6 10 1 25.82 4.09 38.91 o -5 10 1 207.25 164.83 29.56 o -4 10 1 229.27 220.76 26.22 o -3 10 1 10.71 0.03 36.39 o -2 10 1 415.78 397.91 27.67 o -1 10 1 12.67 53.04 19.13 o 0 10 1 33.70 0.02 44.95 o 1 10 1 218.54 221.21 29.43 o 2 10 1 136.96 123.80 27.69 o 3 10 1 2.64 0.02 45.35 o 4 10 1 73.60 79.69 26.43 o 5 10 1 0.28 0.03 46.82 o 6 10 1 111.86 92.54 31.51 o 7 10 1 7.10 0.03 50.69 o -7 11 1 89.37 89.69 46.34 o -6 11 1 28.89 32.85 43.07 o -5 11 1 6.83 18.93 38.82 o -4 11 1 457.82 460.53 32.21 o -3 11 1 66.18 83.37 22.89 o -2 11 1 23.47 0.03 38.79 o -1 11 1 233.24 234.34 29.04 o 0 11 1 351.23 391.13 33.98 o 1 11 1 7.94 0.02 42.94 o 2 11 1 575.86 596.31 47.85 o 3 11 1 305.77 294.73 35.04 o 4 11 1 10.29 0.02 56.35 o 5 11 1 205.04 178.47 37.18 o 6 11 1 202.25 260.29 37.77 o -5 12 1 196.03 261.79 32.31 o -4 12 1 84.09 74.50 27.05 o -3 12 1 68.96 74.56 44.45 o -2 12 1 187.01 199.90 27.16 o -1 12 1 1.09 0.03 42.03 o 0 12 1 136.56 152.54 29.26 o 1 12 1 700.02 618.14 43.15 o 2 12 1 33.73 6.25 53.52 o 3 12 1 206.50 166.73 36.22 o 4 12 1 192.53 211.72 36.21 o 5 12 1 89.97 124.63 31.32 o -4 13 1 22.18 0.03 50.66 o -3 13 1 67.31 79.05 42.26 o -2 13 1 7.73 32.58 22.33 o -1 13 1 151.57 169.75 26.56 o 0 13 1 23.21 0.03 52.04 o 1 13 1 0.06 0.03 51.29 o 2 13 1 10.86 0.03 52.54 o 3 13 1 140.56 144.54 59.31 o 4 13 1 5.78 0.03 55.69 o -2 14 1 13.64 48.22 44.02 o -1 14 1 5.32 38.50 41.01 o 0 14 1 0.80 0.03 53.91 o 1 14 1 15.38 0.03 59.48 o -11 0 2 48.25 37.09 49.00 o -10 0 2 355.54 385.14 34.87 o -9 0 2 156.65 196.43 24.76 o -8 0 2 188.60 217.88 24.17 o -7 0 2 2737.81 2878.50 56.68 o -6 0 2 847.50 934.64 29.53 o -5 0 2 2121.71 2029.68 37.92 o -4 0 2 6120.81 6357.47 58.99 o -3 0 2 3956.22 3983.60 40.15 o -2 0 2 215.36 221.66 10.00 o -1 0 2 2816.10 2840.74 24.06 o 0 0 2 3279.63 3960.56 29.77 o 1 0 2 6253.13 7642.51 49.65 o 2 0 2 396.11 334.71 15.33 o 3 0 2 1068.30 825.84 24.17 o 4 0 2 2743.08 2678.83 45.75 o 5 0 2 328.09 253.56 22.89 o 6 0 2 158.02 54.15 37.84 o 7 0 2 1192.49 1012.10 55.98 o 8 0 2 586.16 507.10 59.87 o 9 0 2 2.23 59.91 36.99 o 10 0 2 1.30 41.07 42.74 o -11 1 2 2.76 14.70 45.03 o -10 1 2 41.81 7.05 43.04 o -9 1 2 497.82 617.60 34.36 o -8 1 2 330.04 357.51 25.09 o -7 1 2 36.38 62.30 17.55 o -6 1 2 1008.28 983.44 31.12 o -5 1 2 2391.34 2562.65 41.80 o -4 1 2 41.66 63.21 9.80 o -3 1 2 12182.50 12910.56 77.56 o -2 1 2 6835.10 7345.36 52.15 o -1 1 2 5018.98 5855.84 40.97 o 0 1 2 1296.81 1468.69 19.37 o 1 1 2 1468.44 1798.97 25.00 o 2 1 2 1040.83 895.71 21.86 o 3 1 2 3149.16 2812.58 42.27 o 4 1 2 2624.95 2046.25 40.90 o 5 1 2 6.47 0.02 30.31 o 6 1 2 1005.71 911.00 47.41 o 7 1 2 501.39 384.63 49.57 o 8 1 2 89.05 65.38 41.55 o 9 1 2 200.02 165.46 50.57 o 10 1 2 53.60 1.72 57.24 o -10 2 2 25.88 24.19 40.18 o -9 2 2 68.23 107.06 23.23 o -8 2 2 114.09 31.92 37.00 o -7 2 2 12.09 0.02 32.35 o -6 2 2 145.26 131.06 17.35 o -5 2 2 2145.24 2240.52 40.09 o -4 2 2 52.94 71.98 10.32 o -3 2 2 257.93 269.62 13.57 o -2 2 2 1436.68 1344.10 22.79 o -1 2 2 3539.23 3469.99 32.03 o 0 2 2 3623.73 2884.65 31.44 o 1 2 2 21881.70 24709.78 247.81 o 2 2 2 736.67 712.96 21.30 o 3 2 2 1696.23 1712.69 34.73 o 4 2 2 218.87 252.64 20.05 o 5 2 2 312.66 292.95 24.17 o 6 2 2 782.56 742.13 34.43 o 7 2 2 0.97 0.02 38.59 o 8 2 2 58.83 62.52 22.04 o 9 2 2 50.74 0.03 49.00 o 10 2 2 37.41 74.56 46.95 o -10 3 2 2.22 62.25 36.71 o -9 3 2 45.09 29.10 34.49 o -8 3 2 434.29 487.78 28.47 o -7 3 2 4.93 0.02 28.87 o -6 3 2 516.97 512.93 24.96 o -5 3 2 678.25 627.89 25.17 o -4 3 2 2.83 0.02 17.89 o -3 3 2 110.92 94.04 10.33 o -2 3 2 3699.21 3676.52 39.93 o -1 3 2 971.51 931.79 20.38 o 0 3 2 735.80 623.39 18.52 o 1 3 2 682.84 746.43 21.45 o 2 3 2 177.30 192.74 16.14 o 3 3 2 129.33 121.47 16.00 o 4 3 2 580.86 499.61 25.00 o 5 3 2 5.89 0.02 31.52 o 6 3 2 417.74 432.98 31.49 o 7 3 2 142.16 128.56 42.67 o 8 3 2 3.69 0.02 50.76 o 9 3 2 100.91 40.36 52.32 o 10 3 2 1.93 0.03 51.32 o -10 4 2 296.04 199.93 55.71 o -9 4 2 20.08 15.68 38.83 o -8 4 2 597.81 625.73 35.23 o -7 4 2 725.86 749.29 34.97 o -6 4 2 9.91 14.75 26.02 o -5 4 2 479.53 391.59 23.16 o -4 4 2 4533.94 4203.31 53.79 o -3 4 2 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