#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/95/2229514.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_2229514_Fobs loop_ _publ_author_name 'Haque, Rosenani A.' 'Salman, Abbas Washeel' 'Hemamalini, Madhukar' 'Fun, Hoong-Kun' _publ_section_title ; 2,4-Bis[(3-butylimidazol-3-ium-1-yl)methyl]-1,3,5-trimethylbenzene bis(hexafluorophosphate) ; _journal_coeditor_code SJ5098 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o562 _journal_page_last o563 _journal_volume 67 _journal_year 2011 _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 104.698 _cell_angle_gamma 90.000 _cell_length_a 12.3851 _cell_length_b 19.6516 _cell_length_c 12.7586 _exptl_crystal_F_000 1416.00 _reflns_d_resolution_high 0.7095 _[local]_cod_data_source_file sj5098Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' bumestm in P2(1)/n (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 330.65 _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 3848.72 4357.61 71.66 o 4 0 0 193.94 184.44 10.66 o 6 0 0 740.66 828.77 20.93 o 8 0 0 59.57 64.94 10.66 o 10 0 0 73.77 79.65 19.45 o 12 0 0 1656.65 1672.94 172.25 o 14 0 0 1087.60 1101.49 79.18 o 16 0 0 4.44 -34.47 57.66 o 1 1 0 10577.82 10891.11 269.02 o 2 1 0 1012.59 1195.77 13.59 o 3 1 0 14869.59 15023.17 102.16 o 4 1 0 131.87 147.27 6.69 o 5 1 0 163.07 150.89 7.35 o 6 1 0 3298.92 3284.81 32.99 o 7 1 0 253.73 279.91 10.36 o 8 1 0 294.60 321.94 11.51 o 9 1 0 822.37 720.91 18.93 o 10 1 0 268.62 273.13 23.80 o 11 1 0 169.97 131.49 19.21 o 12 1 0 376.25 367.63 35.44 o 13 1 0 45.23 27.56 26.65 o 14 1 0 9.59 22.66 23.82 o 15 1 0 87.36 34.90 28.26 o 16 1 0 4.09 -17.57 45.11 o 0 2 0 496.48 303.19 13.33 o 1 2 0 8.62 31.22 5.03 o 2 2 0 0.15 0.07 3.40 o 3 2 0 1665.85 1737.94 25.91 o 4 2 0 25.48 40.28 6.39 o 5 2 0 1.87 -2.60 6.02 o 6 2 0 706.55 644.13 13.26 o 7 2 0 463.09 483.28 15.47 o 8 2 0 44.98 63.47 9.21 o 9 2 0 396.04 400.24 20.47 o 10 2 0 145.99 120.08 19.99 o 11 2 0 1852.97 1708.50 46.93 o 12 2 0 189.79 183.20 22.18 o 13 2 0 30.45 0.40 23.02 o 14 2 0 224.94 187.54 52.20 o 15 2 0 58.50 41.36 28.33 o 16 2 0 0.38 -12.24 30.86 o 1 3 0 5769.99 5736.85 62.28 o 2 3 0 8881.46 8339.43 84.27 o 3 3 0 12293.25 12046.57 100.16 o 4 3 0 706.39 544.00 13.54 o 5 3 0 351.25 330.56 13.40 o 6 3 0 1346.64 1490.31 24.29 o 7 3 0 3728.71 3967.08 47.68 o 8 3 0 941.07 884.20 25.08 o 9 3 0 2.31 25.83 10.38 o 10 3 0 8.18 -2.77 14.49 o 11 3 0 183.46 190.02 22.91 o 12 3 0 1180.40 1230.11 43.06 o 13 3 0 14.16 -8.08 16.94 o 14 3 0 43.56 3.04 23.75 o 15 3 0 48.44 108.03 44.56 o 16 3 0 15.70 32.08 33.36 o 0 4 0 1397.85 1373.02 42.32 o 1 4 0 3804.07 3903.45 54.23 o 2 4 0 34689.07 34965.44 289.93 o 3 4 0 14272.79 13823.42 136.64 o 4 4 0 1600.45 1557.77 24.02 o 5 4 0 12.49 7.49 6.07 o 6 4 0 29.09 21.81 6.11 o 7 4 0 19.51 12.25 7.12 o 8 4 0 141.82 157.58 13.98 o 9 4 0 29.12 11.04 13.78 o 10 4 0 422.99 442.47 27.96 o 11 4 0 23.05 0.00 16.11 o 12 4 0 717.59 792.24 38.91 o 13 4 0 0.04 19.01 19.00 o 14 4 0 3.41 6.47 17.75 o 15 4 0 63.80 59.34 33.77 o 16 4 0 0.67 -31.48 31.48 o 1 5 0 1235.35 1243.88 23.51 o 2 5 0 11481.74 11606.71 114.72 o 3 5 0 1145.92 1320.72 27.99 o 4 5 0 616.57 651.00 20.14 o 5 5 0 5267.54 5128.94 55.25 o 6 5 0 561.96 596.19 21.21 o 7 5 0 1865.48 1818.88 33.72 o 8 5 0 1069.11 1064.52 26.72 o 9 5 0 127.41 127.28 18.37 o 10 5 0 12.11 3.78 14.83 o 11 5 0 2.16 -9.98 14.78 o 12 5 0 0.32 8.95 18.00 o 13 5 0 109.33 95.89 21.85 o 14 5 0 13.41 -1.32 19.90 o 15 5 0 64.23 96.17 36.06 o 16 5 0 3.46 -9.34 43.47 o 0 6 0 707.49 662.23 30.65 o 1 6 0 17.32 31.13 6.71 o 2 6 0 1927.31 1834.29 37.04 o 3 6 0 31.33 16.84 5.60 o 4 6 0 1862.38 1666.48 32.10 o 5 6 0 5121.59 5115.45 60.64 o 6 6 0 292.60 259.35 15.14 o 7 6 0 444.63 426.30 16.62 o 8 6 0 147.24 123.75 13.55 o 9 6 0 860.07 893.38 34.49 o 10 6 0 16.84 21.13 15.81 o 11 6 0 20.52 39.76 16.79 o 12 6 0 13.80 14.64 18.91 o 13 6 0 8.34 17.80 28.48 o 14 6 0 381.05 393.21 37.49 o 15 6 0 735.94 866.37 75.11 o 16 6 0 60.35 26.84 43.50 o 1 7 0 348.52 388.58 15.56 o 2 7 0 3255.06 3247.26 49.57 o 3 7 0 3863.49 3665.32 45.50 o 4 7 0 22.22 -1.96 10.59 o 5 7 0 1.22 15.02 7.84 o 6 7 0 6344.14 6093.62 72.60 o 7 7 0 3413.47 3725.67 54.43 o 8 7 0 30.88 22.47 13.60 o 9 7 0 787.98 725.86 39.49 o 10 7 0 4.06 -11.19 14.35 o 11 7 0 79.71 81.66 18.97 o 12 7 0 35.70 19.12 17.55 o 13 7 0 10.72 18.32 20.55 o 14 7 0 34.85 30.80 26.47 o 15 7 0 45.33 30.76 27.41 o 16 7 0 13.89 16.51 39.79 o 0 8 0 117.36 127.87 9.10 o 1 8 0 1216.36 1325.97 25.32 o 2 8 0 138.79 133.34 12.13 o 3 8 0 637.71 590.95 20.70 o 4 8 0 1116.76 1144.06 24.84 o 5 8 0 285.98 336.64 16.58 o 6 8 0 2640.15 2660.80 43.70 o 7 8 0 2041.56 2097.55 39.89 o 8 8 0 164.41 155.00 16.59 o 9 8 0 3.21 12.19 15.47 o 10 8 0 3.89 -11.46 14.27 o 11 8 0 14.17 5.16 15.91 o 12 8 0 21.36 15.06 17.83 o 13 8 0 24.80 34.57 22.98 o 14 8 0 39.32 21.60 27.33 o 15 8 0 25.27 49.51 29.57 o 16 8 0 0.62 7.31 26.70 o 1 9 0 191.19 168.95 11.31 o 2 9 0 4617.70 4803.57 69.35 o 3 9 0 10724.00 10590.65 197.76 o 4 9 0 2395.43 2562.54 39.97 o 5 9 0 5722.62 6104.64 73.10 o 6 9 0 1662.56 1721.25 35.26 o 7 9 0 2627.15 2552.92 45.51 o 8 9 0 145.95 137.45 16.89 o 9 9 0 6.20 10.21 16.43 o 10 9 0 521.76 478.48 49.03 o 11 9 0 45.82 15.39 17.08 o 12 9 0 396.81 446.94 34.83 o 13 9 0 287.14 299.01 31.05 o 14 9 0 176.92 145.85 33.87 o 15 9 0 28.91 86.15 33.64 o 0 10 0 870.53 922.48 20.51 o 1 10 0 117.68 86.87 8.92 o 2 10 0 1491.98 1662.36 35.99 o 3 10 0 1300.88 1326.39 29.36 o 4 10 0 130.13 123.91 11.73 o 5 10 0 255.06 319.48 17.89 o 6 10 0 490.39 469.11 25.28 o 7 10 0 1556.43 1555.61 35.89 o 8 10 0 54.39 24.32 13.10 o 9 10 0 238.21 177.96 21.00 o 10 10 0 0.72 -17.10 20.87 o 11 10 0 14.90 28.10 19.17 o 12 10 0 197.84 219.60 26.59 o 13 10 0 119.26 130.09 28.33 o 14 10 0 22.80 13.39 29.29 o 15 10 0 188.01 222.88 39.62 o 1 11 0 576.86 517.75 15.41 o 2 11 0 483.39 445.05 20.76 o 3 11 0 31.46 0.14 7.48 o 4 11 0 4083.65 3858.61 54.14 o 5 11 0 5995.12 5954.83 83.50 o 6 11 0 2534.42 2589.65 52.12 o 7 11 0 1790.12 1798.38 58.65 o 8 11 0 1659.42 1641.23 42.47 o 9 11 0 1.55 4.89 15.96 o 10 11 0 147.65 122.52 22.32 o 11 11 0 2.37 -10.34 16.74 o 12 11 0 66.81 55.40 20.50 o 13 11 0 36.35 87.22 27.27 o 14 11 0 3.14 35.43 26.47 o 15 11 0 45.97 45.96 32.80 o 0 12 0 1349.79 1502.41 78.43 o 1 12 0 75.04 57.47 7.78 o 2 12 0 797.65 768.56 18.98 o 3 12 0 1944.02 1984.94 39.31 o 4 12 0 3212.35 3088.23 60.23 o 5 12 0 265.35 263.47 25.10 o 6 12 0 35.62 27.97 18.51 o 7 12 0 0.08 -14.34 14.34 o 8 12 0 521.00 505.45 30.83 o 9 12 0 297.21 306.25 28.08 o 10 12 0 200.67 167.80 24.53 o 11 12 0 1.72 -5.21 18.94 o 12 12 0 80.01 124.13 24.30 o 13 12 0 24.52 8.13 22.11 o 14 12 0 88.18 149.60 33.84 o 15 12 0 34.81 52.01 34.19 o 1 13 0 395.80 377.37 19.72 o 2 13 0 126.37 134.62 11.60 o 3 13 0 1060.32 1111.77 25.35 o 4 13 0 324.60 338.55 25.97 o 5 13 0 25.57 10.21 12.53 o 6 13 0 282.93 296.92 25.68 o 7 13 0 104.94 117.94 20.54 o 8 13 0 392.47 326.32 24.17 o 9 13 0 1108.29 1018.00 44.14 o 10 13 0 20.92 14.37 26.40 o 11 13 0 305.19 303.58 48.91 o 12 13 0 268.38 324.21 42.24 o 13 13 0 10.09 10.94 23.10 o 14 13 0 5.83 -4.30 26.53 o 0 14 0 15.84 34.65 17.74 o 1 14 0 3.45 1.86 6.31 o 2 14 0 1151.54 1146.62 33.13 o 3 14 0 1057.47 1061.41 26.72 o 4 14 0 698.36 728.49 21.98 o 5 14 0 0.09 -4.34 15.67 o 6 14 0 125.29 99.61 19.30 o 7 14 0 42.96 43.94 16.27 o 8 14 0 240.25 283.60 23.61 o 9 14 0 6.30 14.57 16.47 o 10 14 0 164.24 231.96 28.44 o 11 14 0 393.90 437.94 36.29 o 12 14 0 74.47 39.51 25.08 o 13 14 0 38.49 42.65 25.23 o 14 14 0 2.54 -3.07 26.34 o 1 15 0 9.37 11.64 6.73 o 2 15 0 832.75 875.14 27.24 o 3 15 0 585.65 598.68 22.31 o 4 15 0 234.74 277.20 16.99 o 5 15 0 0.14 0.63 9.07 o 6 15 0 518.17 433.27 30.11 o 7 15 0 853.78 804.91 37.90 o 8 15 0 411.84 422.62 28.15 o 9 15 0 110.15 68.33 20.53 o 10 15 0 333.25 398.80 34.09 o 11 15 0 3.77 12.60 20.19 o 12 15 0 62.86 56.42 26.33 o 13 15 0 78.00 98.24 33.04 o 14 15 0 113.85 109.40 30.41 o 0 16 0 3480.43 3321.36 94.12 o 1 16 0 396.03 349.77 26.04 o 2 16 0 866.81 852.16 45.74 o 3 16 0 144.42 155.68 18.15 o 4 16 0 263.66 231.18 18.90 o 5 16 0 362.43 335.85 18.69 o 6 16 0 30.83 36.79 15.39 o 7 16 0 35.35 50.02 18.25 o 8 16 0 33.48 47.42 14.45 o 9 16 0 109.47 44.19 34.81 o 10 16 0 478.26 455.28 36.07 o 11 16 0 97.08 77.92 25.65 o 12 16 0 579.90 596.91 48.22 o 13 16 0 23.16 23.98 31.52 o 1 17 0 1704.32 1529.95 47.93 o 2 17 0 90.35 91.57 11.54 o 3 17 0 137.02 158.71 17.57 o 4 17 0 346.70 319.42 21.08 o 5 17 0 9.76 28.02 11.97 o 6 17 0 62.04 50.27 21.03 o 7 17 0 42.51 75.11 22.86 o 8 17 0 8.36 19.58 22.17 o 9 17 0 684.57 731.86 43.31 o 10 17 0 61.45 58.35 26.85 o 11 17 0 4.95 30.49 22.88 o 12 17 0 32.86 88.15 45.13 o 13 17 0 0.09 70.57 28.85 o 0 18 0 6.87 -12.85 12.85 o 1 18 0 231.11 203.08 22.61 o 2 18 0 68.82 92.48 17.13 o 3 18 0 195.05 194.61 19.31 o 4 18 0 260.22 272.07 22.87 o 5 18 0 10.22 18.80 12.99 o 6 18 0 92.13 98.00 24.12 o 7 18 0 20.92 54.43 33.20 o 8 18 0 408.59 413.84 40.68 o 9 18 0 44.81 -12.01 16.95 o 10 18 0 0.13 15.88 18.50 o 11 18 0 168.55 101.22 34.18 o 12 18 0 87.22 88.37 42.04 o 1 19 0 305.79 295.74 33.19 o 2 19 0 102.76 120.43 24.99 o 3 19 0 9.11 -5.56 11.02 o 4 19 0 90.23 123.78 18.17 o 5 19 0 245.19 254.82 23.33 o 6 19 0 683.84 735.12 70.91 o 7 19 0 18.82 6.56 21.21 o 8 19 0 14.66 27.37 20.27 o 9 19 0 3.13 18.50 19.29 o 10 19 0 14.04 29.51 21.02 o 11 19 0 55.05 53.91 26.09 o 12 19 0 45.32 37.58 39.71 o 0 20 0 1369.61 1265.01 112.64 o 1 20 0 70.52 99.32 31.19 o 2 20 0 986.07 1006.91 115.46 o 3 20 0 264.40 223.86 61.80 o 4 20 0 274.96 261.81 24.44 o 5 20 0 78.06 45.31 21.45 o 6 20 0 163.22 158.53 52.01 o 7 20 0 53.66 73.15 26.66 o 8 20 0 81.71 61.48 29.26 o 9 20 0 168.92 168.74 27.16 o 10 20 0 160.05 211.32 46.12 o 11 20 0 230.28 198.50 39.50 o 1 21 0 50.41 40.13 25.82 o 2 21 0 0.44 1.80 29.52 o 3 21 0 189.83 217.33 58.83 o 4 21 0 148.06 164.63 24.31 o 5 21 0 349.65 393.21 30.94 o 6 21 0 323.73 360.11 33.27 o 7 21 0 64.45 110.77 37.23 o 8 21 0 32.69 16.51 26.64 o 9 21 0 242.05 256.22 32.48 o 10 21 0 0.12 -4.47 28.22 o 0 22 0 1285.81 1279.87 120.00 o 1 22 0 0.89 -0.04 21.66 o 2 22 0 28.10 22.09 29.89 o 3 22 0 15.47 39.03 36.56 o 4 22 0 125.47 258.61 68.37 o 5 22 0 252.46 240.05 29.93 o 6 22 0 15.83 30.88 18.12 o 7 22 0 81.19 135.85 25.45 o 8 22 0 8.06 37.11 22.06 o 9 22 0 347.24 378.47 39.77 o 10 22 0 28.39 12.59 20.12 o 1 23 0 30.45 21.17 23.77 o 2 23 0 72.95 37.72 26.27 o 3 23 0 161.97 119.41 50.09 o 4 23 0 17.43 20.66 38.51 o 5 23 0 170.70 213.68 48.36 o 6 23 0 94.91 132.04 33.81 o 7 23 0 33.38 48.80 24.33 o 8 23 0 12.29 47.53 23.77 o 9 23 0 348.56 318.40 35.54 o 0 24 0 12.10 1.32 29.23 o 1 24 0 698.07 684.61 78.49 o 2 24 0 19.92 21.97 29.22 o 3 24 0 184.78 198.44 53.39 o 4 24 0 16.36 54.96 45.20 o 5 24 0 0.08 20.37 38.29 o 6 24 0 0.41 45.89 36.27 o 7 24 0 29.38 20.42 21.90 o 8 24 0 44.54 51.64 32.72 o 1 25 0 36.69 45.61 34.26 o 2 25 0 5.01 27.52 47.45 o 3 25 0 0.10 29.62 30.94 o 4 25 0 22.44 10.01 39.08 o 5 25 0 282.40 382.06 83.97 o 6 25 0 127.42 209.95 71.72 o 7 25 0 151.42 177.07 50.09 o 0 26 0 2.43 21.67 38.65 o 1 26 0 131.17 112.73 65.28 o 2 26 0 639.54 548.05 90.29 o 3 26 0 5.11 17.83 29.93 o 4 26 0 93.65 72.22 35.34 o 5 26 0 2.92 42.14 43.17 o 1 27 0 47.91 119.97 38.84 o 2 27 0 45.89 53.53 42.66 o 3 27 0 51.44 73.52 49.74 o -17 0 1 5.96 -34.30 56.32 o -15 0 1 421.06 602.11 100.96 o -13 0 1 1066.13 1177.76 75.43 o -11 0 1 568.00 618.79 55.53 o -9 0 1 592.03 573.91 32.18 o -7 0 1 281.58 290.04 13.02 o -5 0 1 1280.24 1423.86 23.76 o -3 0 1 109329.44 108557.76 1200.21 o 1 0 1 4129.22 4004.32 61.91 o 3 0 1 569.05 492.32 16.70 o 5 0 1 602.94 518.88 14.90 o 7 0 1 3760.17 3667.72 67.70 o 9 0 1 98.59 112.73 19.73 o 11 0 1 1188.05 1149.70 64.98 o 13 0 1 692.88 655.61 67.99 o 15 0 1 196.65 261.70 55.82 o -17 1 1 7.45 13.41 44.57 o -16 1 1 3.19 38.61 43.00 o -15 1 1 57.85 50.17 41.06 o -14 1 1 37.70 0.09 22.04 o -13 1 1 3.66 -20.11 20.11 o -12 1 1 401.53 416.29 35.41 o -11 1 1 301.96 269.37 29.23 o -10 1 1 193.56 154.27 17.22 o -9 1 1 309.31 307.38 14.17 o -8 1 1 382.94 414.06 14.82 o -7 1 1 1.13 -4.96 5.10 o -6 1 1 134.06 160.06 9.09 o -5 1 1 1289.60 1498.60 21.90 o -4 1 1 1562.47 1261.88 23.09 o -3 1 1 4793.55 4779.18 50.95 o -2 1 1 20749.91 20539.18 225.00 o -1 1 1 5501.50 5628.51 140.67 o 0 1 1 1181.53 1294.99 18.62 o 1 1 1 2499.02 2416.78 31.40 o 2 1 1 7537.79 7386.70 56.96 o 3 1 1 152.15 102.95 5.74 o 4 1 1 1895.37 1788.13 19.50 o 5 1 1 654.89 676.86 13.26 o 6 1 1 51.07 48.68 5.98 o 7 1 1 5197.32 5408.13 51.58 o 8 1 1 383.73 445.76 17.10 o 9 1 1 13.39 -2.63 9.43 o 10 1 1 44.05 24.56 14.14 o 11 1 1 78.80 102.79 14.12 o 12 1 1 4.87 2.69 16.51 o 13 1 1 80.77 36.84 25.67 o 14 1 1 113.31 105.47 30.59 o 15 1 1 118.48 121.75 33.18 o 16 1 1 69.49 40.17 31.53 o -17 2 1 10.92 28.79 49.04 o -16 2 1 120.68 146.38 53.68 o -15 2 1 25.75 50.82 38.25 o -14 2 1 328.47 282.85 35.46 o -13 2 1 17.41 0.50 21.46 o -12 2 1 84.93 95.70 23.75 o -11 2 1 1146.55 1191.89 38.94 o -10 2 1 398.43 404.40 36.10 o -9 2 1 364.53 393.93 17.74 o -8 2 1 778.71 808.31 18.73 o -7 2 1 466.91 454.52 13.47 o -6 2 1 798.98 770.94 28.81 o -5 2 1 33.00 43.57 7.33 o -4 2 1 662.33 577.96 13.90 o -3 2 1 483.00 484.78 15.42 o -2 2 1 973.59 895.64 18.39 o -1 2 1 1527.90 1898.14 42.44 o 0 2 1 2799.40 3222.42 62.52 o 1 2 1 21490.53 22225.40 260.57 o 2 2 1 11633.20 12276.50 86.31 o 3 2 1 1162.20 1147.01 16.22 o 4 2 1 284.19 349.37 16.00 o 5 2 1 4619.52 4645.52 41.48 o 6 2 1 641.02 694.35 13.73 o 7 2 1 115.68 93.81 8.24 o 8 2 1 91.31 79.59 10.02 o 9 2 1 290.04 319.04 17.08 o 10 2 1 27.50 8.22 16.54 o 11 2 1 944.53 954.30 41.06 o 12 2 1 145.73 157.83 23.89 o 13 2 1 176.86 202.16 24.74 o 14 2 1 47.00 55.54 28.95 o 15 2 1 24.83 -26.63 27.25 o 16 2 1 16.53 3.39 29.34 o -16 3 1 47.60 54.71 47.49 o -15 3 1 11.82 -21.79 27.97 o -14 3 1 28.22 51.27 30.98 o 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