#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/48/2224872.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_2224872_Fobs loop_ _publ_author_name 'Lu, Xiang-Yong' 'Sun, Jia-Feng' 'Zhang, Lin' 'Chen, Xue-Tai' _publ_section_title ; 1-Methyl-3-(4-vinylbenzyl)imidazolium hexafluorophosphate ; _journal_coeditor_code BT5162 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o378 _journal_volume 66 _journal_year 2010 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 10.4820 _cell_length_b 11.2718 _cell_length_c 12.5555 _exptl_crystal_F_000 704.00 _reflns_d_resolution_high 0.7507 _[local]_cod_data_source_file bt5162Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 11 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 162.92 _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, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 11169.55 9297.11 44.12 o 4 0 0 14.85 11.48 1.59 o 6 0 0 562.29 457.99 10.40 o 8 0 0 481.31 520.00 16.60 o 10 0 0 138.43 131.23 7.89 o 12 0 0 62.97 62.05 6.56 o 1 1 0 3803.83 3816.16 237.91 o 2 1 0 7.96 10.66 3.00 o 3 1 0 3786.70 3540.14 272.20 o 4 1 0 258.17 262.20 21.83 o 5 1 0 327.79 244.15 3.90 o 6 1 0 12.11 5.50 0.84 o 7 1 0 2383.31 2168.74 36.62 o 8 1 0 31.70 14.03 5.37 o 9 1 0 1105.18 1030.08 17.91 o 10 1 0 14.59 12.48 2.30 o 11 1 0 19.24 18.02 2.77 o 12 1 0 31.98 36.29 3.84 o 13 1 0 53.13 53.58 4.73 o 0 2 0 9514.33 5496.10 29.36 o 1 2 0 169.03 163.17 10.56 o 2 2 0 5099.14 5007.78 341.91 o 3 2 0 482.80 450.13 32.21 o 4 2 0 1310.35 1323.03 83.83 o 5 2 0 2041.22 2020.73 109.77 o 6 2 0 4761.41 4558.22 128.23 o 7 2 0 179.76 198.95 5.43 o 8 2 0 3725.43 3668.33 66.38 o 9 2 0 971.71 962.36 10.73 o 10 2 0 186.05 179.17 5.13 o 11 2 0 41.33 43.31 3.75 o 12 2 0 64.77 66.59 4.78 o 13 2 0 26.03 26.26 3.75 o 1 3 0 11695.90 9914.12 1573.67 o 2 3 0 2003.72 2030.70 128.66 o 3 3 0 6.34 8.95 0.97 o 4 3 0 193.71 240.85 18.68 o 5 3 0 963.69 847.06 71.90 o 6 3 0 4197.13 4211.46 380.73 o 7 3 0 2165.46 2100.21 158.52 o 8 3 0 79.49 78.21 4.02 o 9 3 0 215.79 197.24 5.18 o 10 3 0 299.85 288.67 6.54 o 11 3 0 60.59 53.85 3.40 o 12 3 0 66.54 76.90 5.18 o 13 3 0 16.18 20.70 3.66 o 0 4 0 3093.09 2780.00 18.34 o 1 4 0 1945.48 1834.52 119.14 o 2 4 0 4383.94 4385.55 315.59 o 3 4 0 3040.27 3103.85 229.57 o 4 4 0 342.22 418.03 37.76 o 5 4 0 2431.34 2489.26 184.14 o 6 4 0 1782.37 1758.87 156.95 o 7 4 0 0.51 1.30 0.93 o 8 4 0 3647.41 3587.97 263.78 o 9 4 0 207.73 205.56 5.41 o 10 4 0 1451.19 1450.91 24.57 o 11 4 0 99.64 106.06 4.54 o 12 4 0 43.51 57.68 4.66 o 13 4 0 0.70 1.89 2.35 o 1 5 0 370.62 338.09 7.84 o 2 5 0 2929.07 2709.98 169.71 o 3 5 0 626.59 563.46 43.20 o 4 5 0 724.05 680.33 45.37 o 5 5 0 1384.89 1436.46 115.71 o 6 5 0 423.32 404.75 26.00 o 7 5 0 1319.41 1331.70 93.97 o 8 5 0 356.79 340.93 31.13 o 9 5 0 1142.36 1044.68 28.41 o 10 5 0 15.26 18.05 2.28 o 11 5 0 41.98 43.72 3.29 o 12 5 0 98.55 117.30 5.22 o 13 5 0 36.96 32.74 5.79 o 0 6 0 4412.80 4569.11 28.64 o 1 6 0 286.62 279.00 5.58 o 2 6 0 5449.01 5399.77 265.37 o 3 6 0 3372.91 3281.99 153.56 o 4 6 0 1220.58 1314.44 102.33 o 5 6 0 958.40 946.78 81.04 o 6 6 0 418.39 387.69 37.34 o 7 6 0 190.54 202.26 17.46 o 8 6 0 3.45 6.08 1.49 o 9 6 0 183.60 205.20 7.33 o 10 6 0 9.43 9.14 1.99 o 11 6 0 50.22 52.81 3.64 o 12 6 0 7.20 15.28 2.62 o 1 7 0 945.71 959.84 19.02 o 2 7 0 5640.17 5885.98 344.18 o 3 7 0 1191.20 1282.01 75.67 o 4 7 0 2098.37 2153.09 171.58 o 5 7 0 22.69 19.47 2.51 o 6 7 0 26.97 35.05 3.04 o 7 7 0 72.61 71.82 8.49 o 8 7 0 3.81 5.70 1.56 o 9 7 0 73.86 68.39 3.14 o 10 7 0 96.67 100.44 3.92 o 11 7 0 0.00 3.68 1.93 o 12 7 0 51.43 53.73 5.35 o 0 8 0 1642.99 1686.37 20.14 o 1 8 0 331.97 344.62 5.75 o 2 8 0 1035.48 1173.40 62.49 o 3 8 0 3091.56 3041.44 214.14 o 4 8 0 352.02 343.74 27.77 o 5 8 0 1580.51 1666.40 131.69 o 6 8 0 186.33 191.27 20.90 o 7 8 0 19.70 21.83 3.73 o 8 8 0 277.77 256.31 19.49 o 9 8 0 2.94 2.98 1.43 o 10 8 0 68.34 76.32 4.43 o 11 8 0 416.74 487.49 13.37 o 1 9 0 158.63 169.00 4.47 o 2 9 0 269.21 267.08 13.92 o 3 9 0 111.44 119.15 7.71 o 4 9 0 1231.91 1231.49 111.93 o 5 9 0 23.86 23.18 2.55 o 6 9 0 265.94 286.22 30.61 o 7 9 0 22.81 24.81 2.63 o 8 9 0 0.43 0.47 1.14 o 9 9 0 47.06 48.07 5.69 o 10 9 0 17.66 26.76 3.13 o 0 10 0 36.67 32.50 2.84 o 1 10 0 0.18 0.76 1.07 o 2 10 0 143.46 147.56 11.22 o 3 10 0 1864.79 1946.93 129.74 o 4 10 0 3.00 2.27 1.42 o 5 10 0 482.08 508.79 44.79 o 6 10 0 350.03 401.02 25.16 o 7 10 0 1.40 2.59 1.68 o 8 10 0 4.09 7.92 2.12 o 9 10 0 35.79 37.55 3.41 o 10 10 0 80.81 90.21 6.07 o 1 11 0 24.92 28.33 2.95 o 2 11 0 88.07 91.87 7.16 o 3 11 0 701.44 812.54 28.00 o 4 11 0 372.61 447.74 18.01 o 5 11 0 0.46 3.93 2.08 o 6 11 0 495.71 562.72 45.10 o 7 11 0 0.89 1.75 1.75 o 8 11 0 1.41 1.59 1.97 o 9 11 0 0.00 -1.06 2.37 o 0 12 0 1.71 -1.69 2.25 o 1 12 0 151.43 173.02 6.36 o 2 12 0 9.64 10.38 2.40 o 3 12 0 946.67 986.84 56.66 o 4 12 0 114.64 143.30 11.24 o 5 12 0 516.42 612.96 45.85 o 6 12 0 92.03 93.59 6.61 o 7 12 0 115.15 121.24 10.89 o 8 12 0 98.34 110.32 9.68 o 3 13 0 31.90 26.44 5.07 o 4 13 0 681.63 701.84 19.93 o 5 13 0 116.97 115.70 9.43 o 6 13 0 110.56 118.72 9.84 o 4 14 0 70.80 76.55 8.40 o 5 14 0 80.60 101.81 9.53 o 1 0 1 1822.12 1566.76 116.83 o 2 0 1 10828.71 9778.29 596.76 o 3 0 1 130.16 110.65 7.28 o 4 0 1 122.81 77.00 8.23 o 5 0 1 123.60 102.68 2.50 o 6 0 1 2639.69 2507.92 46.55 o 7 0 1 683.99 692.28 12.33 o 8 0 1 77.36 74.47 2.90 o 9 0 1 1560.52 1521.18 18.91 o 10 0 1 1.18 0.89 1.48 o 11 0 1 1.63 2.05 1.66 o 12 0 1 36.42 34.82 3.84 o 13 0 1 0.40 1.36 2.16 o -13 1 1 327.72 362.82 10.81 o -12 1 1 94.94 80.76 5.16 o -11 1 1 74.58 66.08 6.02 o -10 1 1 128.15 126.36 5.52 o -9 1 1 113.92 109.85 4.89 o -8 1 1 306.02 272.02 8.89 o -7 1 1 753.48 689.43 25.68 o -6 1 1 308.21 318.11 9.06 o -5 1 1 1760.49 1765.24 94.61 o -4 1 1 3985.02 3892.97 226.63 o -3 1 1 4008.56 3797.44 212.29 o -2 1 1 182.91 189.62 8.73 o -1 1 1 2342.89 2343.87 114.52 o 0 1 1 19.78 23.28 0.97 o 1 1 1 2321.87 2280.54 137.59 o 2 1 1 180.01 183.73 10.01 o 3 1 1 4024.26 3431.07 78.56 o 4 1 1 3994.66 3655.86 59.90 o 5 1 1 1726.43 1659.27 16.04 o 6 1 1 309.38 324.15 4.91 o 7 1 1 758.01 700.73 7.76 o 8 1 1 308.46 225.83 32.97 o 9 1 1 111.83 103.10 4.69 o 10 1 1 127.73 133.04 5.63 o 11 1 1 76.28 62.61 4.30 o 12 1 1 94.67 84.68 5.27 o 13 1 1 323.42 359.96 10.76 o -13 2 1 39.46 55.27 4.89 o -12 2 1 188.30 206.32 7.90 o -11 2 1 42.26 38.44 3.87 o -10 2 1 117.03 111.52 5.23 o -9 2 1 347.16 350.84 10.22 o -8 2 1 251.48 241.41 11.58 o -7 2 1 2.93 3.38 1.21 o -6 2 1 681.05 637.52 34.78 o -5 2 1 1662.71 1685.44 101.23 o -4 2 1 848.51 797.51 52.56 o -3 2 1 663.38 688.37 44.98 o -2 2 1 3626.38 3624.38 216.10 o -1 2 1 6034.07 6285.50 151.58 o 0 2 1 680.44 672.52 14.58 o 1 2 1 6014.74 5765.15 289.48 o 2 2 1 3597.31 3346.44 185.03 o 3 2 1 668.10 639.97 61.74 o 4 2 1 864.31 780.21 62.07 o 5 2 1 1664.01 1513.24 25.92 o 6 2 1 682.48 584.75 10.88 o 7 2 1 2.59 3.89 1.02 o 8 2 1 249.62 247.06 5.23 o 9 2 1 343.30 346.64 6.57 o 10 2 1 114.38 118.81 4.44 o 11 2 1 41.81 38.47 3.63 o 12 2 1 194.41 209.54 7.88 o 13 2 1 38.89 53.83 4.78 o -13 3 1 146.98 148.35 7.32 o -12 3 1 55.73 58.13 4.60 o -11 3 1 56.52 55.53 4.22 o -10 3 1 105.68 98.22 9.35 o -9 3 1 65.73 65.76 4.00 o -8 3 1 614.07 589.15 29.10 o -7 3 1 1184.01 1176.14 111.94 o -6 3 1 346.62 423.38 41.40 o -5 3 1 3218.48 3334.19 234.47 o -4 3 1 2117.36 2249.00 151.91 o -3 3 1 599.78 585.61 36.67 o -2 3 1 11.22 23.02 1.63 o -1 3 1 5371.37 5316.51 95.90 o 0 3 1 2010.08 1837.65 35.67 o 1 3 1 5400.61 5643.12 294.50 o 2 3 1 12.29 21.15 1.01 o 3 3 1 587.33 521.86 46.34 o 4 3 1 2123.13 2069.55 148.90 o 5 3 1 3203.38 3005.22 257.42 o 6 3 1 347.85 405.70 20.91 o 7 3 1 1189.53 1097.39 10.23 o 8 3 1 616.60 593.19 17.04 o 9 3 1 67.57 66.10 3.24 o 10 3 1 103.59 106.62 4.19 o 11 3 1 57.01 59.33 3.54 o 12 3 1 56.18 66.69 4.89 o 13 3 1 145.98 147.11 7.27 o -13 4 1 45.96 53.45 4.94 o -12 4 1 265.15 294.95 9.47 o -11 4 1 79.08 75.17 3.95 o -10 4 1 401.47 396.99 32.23 o -9 4 1 413.20 398.77 23.37 o -8 4 1 144.50 146.60 12.26 o -7 4 1 1015.68 992.51 71.25 o -6 4 1 1303.71 1295.52 103.76 o -5 4 1 146.08 173.95 15.88 o -4 4 1 3038.75 3032.95 253.49 o -3 4 1 189.17 196.64 15.66 o -2 4 1 233.96 263.71 8.62 o -1 4 1 174.44 205.51 2.38 o 0 4 1 99.93 126.59 2.51 o 1 4 1 176.41 220.72 10.27 o 2 4 1 237.87 250.05 10.35 o 3 4 1 186.24 184.73 13.39 o 4 4 1 3075.48 2997.19 252.92 o 5 4 1 146.34 175.86 16.22 o 6 4 1 1304.80 1244.92 104.59 o 7 4 1 1002.58 944.69 52.69 o 8 4 1 143.77 139.25 4.25 o 9 4 1 411.62 397.50 7.47 o 10 4 1 404.75 402.64 7.83 o 11 4 1 80.29 76.27 3.99 o 12 4 1 265.11 281.63 9.22 o 13 4 1 46.11 54.28 4.96 o -13 5 1 125.65 147.73 10.45 o -12 5 1 211.87 258.59 7.76 o -11 5 1 202.54 207.46 6.30 o -10 5 1 69.44 68.31 5.43 o -9 5 1 57.47 49.20 3.07 o -8 5 1 453.39 447.64 34.91 o -7 5 1 344.81 340.85 24.33 o -6 5 1 631.69 648.73 48.22 o -5 5 1 1307.16 1352.25 114.12 o -4 5 1 132.60 143.10 11.90 o -3 5 1 1645.66 1624.15 133.03 o -2 5 1 384.58 426.15 15.58 o -1 5 1 335.16 359.36 7.80 o 0 5 1 132.10 121.42 3.03 o 1 5 1 331.17 373.24 17.11 o 2 5 1 381.03 426.05 27.11 o 3 5 1 1648.09 1632.98 134.54 o 4 5 1 131.08 133.80 9.89 o 5 5 1 1298.66 1325.90 123.69 o 6 5 1 636.79 645.89 45.40 o 7 5 1 341.45 335.42 18.54 o 8 5 1 451.34 450.16 20.30 o 9 5 1 55.95 44.61 3.79 o 10 5 1 70.29 73.23 3.75 o 11 5 1 205.67 224.46 7.46 o 12 5 1 213.79 263.13 7.35 o 13 5 1 123.39 151.93 10.40 o -12 6 1 156.32 197.14 6.68 o -11 6 1 354.31 372.48 10.37 o -10 6 1 192.67 189.49 12.13 o -9 6 1 169.51 160.76 14.31 o -8 6 1 12.44 15.27 2.49 o -7 6 1 69.39 73.40 3.26 o -6 6 1 424.43 455.88 34.12 o -5 6 1 105.76 105.39 6.93 o -4 6 1 1591.39 1630.09 128.07 o -3 6 1 189.45 188.43 9.50 o -2 6 1 338.38 328.20 10.03 o -1 6 1 1018.50 949.25 18.10 o 0 6 1 18.76 13.99 1.11 o 1 6 1 1016.75 1009.77 58.77 o 2 6 1 346.19 339.94 22.32 o 3 6 1 185.89 182.45 19.71 o 4 6 1 1592.63 1609.39 141.72 o 5 6 1 103.31 102.57 7.33 o 6 6 1 433.20 453.73 37.04 o 7 6 1 71.70 75.49 2.78 o 8 6 1 12.48 14.44 1.61 o 9 6 1 163.82 145.61 4.86 o 10 6 1 188.58 170.13 5.51 o 11 6 1 350.51 357.86 8.21 o 12 6 1 158.16 203.63 6.72 o -12 7 1 32.88 41.62 4.50 o -11 7 1 285.97 299.58 11.48 o -10 7 1 178.56 204.18 14.77 o -9 7 1 174.25 189.10 10.69 o -8 7 1 18.31 14.19 1.94 o -7 7 1 126.99 125.90 8.41 o -6 7 1 5.36 8.46 1.52 o -5 7 1 950.15 997.24 85.54 o -4 7 1 246.32 254.78 20.46 o -3 7 1 855.01 809.69 63.08 o -2 7 1 741.52 733.56 22.45 o -1 7 1 339.15 346.96 7.68 o 0 7 1 1389.25 1234.53 40.67 o 1 7 1 339.76 354.71 16.17 o 2 7 1 734.17 703.86 40.45 o 3 7 1 858.67 842.74 65.46 o 4 7 1 246.26 254.69 19.92 o 5 7 1 951.67 996.13 78.86 o 6 7 1 5.57 6.90 1.19 o 7 7 1 128.26 132.48 6.90 o 8 7 1 18.83 14.88 1.70 o 9 7 1 175.53 187.83 9.27 o 10 7 1 182.18 192.66 5.99 o 11 7 1 287.39 310.09 11.94 o 12 7 1 33.36 43.33 4.76 o -11 8 1 99.42 108.93 7.44 o -10 8 1 37.98 45.28 4.15 o -9 8 1 70.44 77.04 7.87 o -8 8 1 117.62 107.67 8.15 o -7 8 1 146.96 139.32 8.11 o -6 8 1 171.88 175.21 13.93 o -5 8 1 187.98 187.12 17.16 o -4 8 1 830.61 852.99 72.28 o -3 8 1 488.96 455.26 31.34 o -2 8 1 1243.08 1384.18 46.53 o -1 8 1 1187.21 1153.96 28.11 o 0 8 1 0.69 2.34 0.86 o 1 8 1 1186.34 1171.43 74.48 o 2 8 1 1236.54 1319.16 91.04 o 3 8 1 491.42 471.10 37.46 o 4 8 1 836.77 873.56 79.67 o 5 8 1 189.05 188.75 15.84 o 6 8 1 168.88 169.59 11.12 o 7 8 1 140.72 128.91 11.29 o 8 8 1 117.14 110.24 6.27 o 9 8 1 69.35 80.10 5.20 o 10 8 1 38.79 47.18 4.40 o 11 8 1 98.51 116.18 6.68 o -11 9 1 7.90 9.43 4.36 o -10 9 1 87.77 102.30 5.94 o -9 9 1 40.15 32.91 3.34 o -8 9 1 28.80 29.29 2.98 o -7 9 1 75.93 73.47 5.41 o -6 9 1 58.73 58.04 3.47 o -5 9 1 214.90 242.14 22.34 o -4 9 1 207.47 211.10 14.35 o -3 9 1 846.59 825.26 62.31 o -2 9 1 1151.50 1216.88 15.19 o -1 9 1 320.98 318.21 6.72 o 0 9 1 803.73 814.54 17.07 o 1 9 1 322.96 317.81 13.26 o 2 9 1 1161.54 1146.07 56.12 o 3 9 1 853.53 843.24 52.05 o 4 9 1 208.85 212.19 15.04 o 5 9 1 211.33 229.85 17.60 o 6 9 1 62.10 63.02 4.53 o 7 9 1 76.86 84.35 4.55 o 8 9 1 29.92 35.90 3.56 o 9 9 1 39.72 34.70 3.11 o 10 9 1 85.68 103.75 5.76 o 11 9 1 8.70 8.97 4.66 o -10 10 1 28.72 39.87 4.62 o -9 10 1 256.04 326.19 22.67 o -8 10 1 38.87 35.12 3.98 o -7 10 1 62.37 60.49 5.46 o -6 10 1 252.06 250.02 20.83 o -5 10 1 273.07 274.13 23.48 o -4 10 1 246.42 252.30 22.97 o -3 10 1 991.68 1036.15 80.29 o -2 10 1 83.56 90.20 7.05 o -1 10 1 506.93 522.89 22.01 o 0 10 1 19.29 14.32 1.58 o 1 10 1 495.64 485.32 22.98 o 2 10 1 83.51 77.79 4.19 o 3 10 1 983.29 1100.65 68.60 o 4 10 1 248.45 261.55 16.31 o 5 10 1 269.12 281.50 25.12 o 6 10 1 255.93 264.31 22.95 o 7 10 1 58.24 58.14 3.72 o 8 10 1 38.78 40.52 3.29 o 9 10 1 254.37 305.27 16.70 o 10 10 1 28.66 39.92 6.46 o -9 11 1 61.32 73.69 5.72 o -8 11 1 447.15 574.21 20.32 o -7 11 1 187.03 213.54 8.01 o -6 11 1 786.70 904.16 66.77 o -5 11 1 34.63 37.04 5.24 o -4 11 1 19.53 19.30 4.30 o -3 11 1 177.27 180.83 10.39 o -2 11 1 33.51 37.17 3.93 o -1 11 1 226.44 262.26 7.39 o 0 11 1 2.79 2.26 1.34 o 1 11 1 227.92 262.12 9.98 o 2 11 1 34.75 38.69 3.35 o 3 11 1 175.53 185.60 20.65 o 4 11 1 19.52 19.65 2.34 o 5 11 1 34.12 36.71 9.40 o 6 11 1 799.47 804.01 56.88 o 7 11 1 185.05 190.00 7.66 o 8 11 1 449.79 485.32 44.35 o 9 11 1 62.10 82.50 8.56 o -8 12 1 56.90 67.33 5.59 o -7 12 1 488.51 627.32 51.75 o -6 12 1 152.84 177.60 17.01 o -5 12 1 19.54 25.62 6.25 o -4 12 1 10.00 8.21 2.45 o -3 12 1 96.47 115.05 10.94 o -2 12 1 46.64 48.91 5.62 o -1 12 1 134.82 150.05 6.09 o 0 12 1 2.07 0.53 1.61 o 1 12 1 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