#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:31:49 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181062 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/42/2214299.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_2214299_Fobs loop_ _publ_author_name 'Zhu, Yu-Lan' 'Zhong, Zhi-Feng' 'Yin, Qi-Fan' 'Liu, Wei' _publ_section_title ; 3-(8-Methoxyquinolin-2-ylmethyl)-1-methyl-3H-1-imidazolium hexafluorophosphate ; _journal_coeditor_code LH2402 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3231 _journal_volume 63 _journal_year 2007 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 112.059 _cell_angle_gamma 90.000 _cell_length_a 12.2183 _cell_length_b 21.3444 _cell_length_c 14.4056 _exptl_crystal_F_000 1640.00 _reflns_d_resolution_high 0.8408 _cod_data_source_file lh2402Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 406.22 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 29806.35 30742.93 5005.85 o 4 0 0 2051.21 1499.37 54.08 o 6 0 0 23739.57 23437.99 1167.23 o 8 0 0 2165.78 2587.05 186.08 o 10 0 0 14.52 6.96 3.88 o 12 0 0 102.04 48.50 5.92 o 1 1 0 10395.41 9189.39 380.28 o 3 1 0 24342.04 25424.39 1174.71 o 5 1 0 3069.29 3946.08 154.21 o 7 1 0 4113.18 3663.05 103.48 o 9 1 0 125.98 121.42 4.90 o 11 1 0 84.64 88.99 5.03 o 13 1 0 3.91 7.81 3.88 o 0 2 0 151.40 529.89 66.54 o 2 2 0 3505.82 3653.70 638.65 o 4 2 0 479.32 661.42 36.70 o 6 2 0 2137.17 2017.50 84.09 o 8 2 0 544.17 578.81 22.23 o 10 2 0 197.51 187.43 7.46 o 12 2 0 26.55 29.07 3.80 o 1 3 0 70362.88 67631.80 6614.28 o 3 3 0 42216.08 41762.04 3947.38 o 5 3 0 12627.10 13480.35 653.46 o 7 3 0 1888.12 1755.86 76.02 o 9 3 0 849.77 714.40 21.24 o 11 3 0 55.39 67.64 5.00 o 13 3 0 11.25 8.14 3.57 o 0 4 0 12096.70 11372.10 2586.34 o 2 4 0 29370.49 26537.37 2440.43 o 4 4 0 523.69 721.25 52.33 o 6 4 0 1186.75 1364.10 64.36 o 8 4 0 2.65 13.69 3.57 o 10 4 0 299.38 299.74 11.42 o 12 4 0 0.32 -2.40 3.08 o 1 5 0 6484.22 5297.73 374.50 o 3 5 0 3078.32 3328.76 246.57 o 5 5 0 815.48 908.37 64.05 o 7 5 0 2653.80 3098.12 188.73 o 9 5 0 48.50 47.01 3.42 o 11 5 0 435.74 377.02 19.97 o 13 5 0 30.97 30.73 4.19 o 0 6 0 95160.34 93028.80 12933.42 o 2 6 0 1738.97 1837.61 164.23 o 4 6 0 170.97 60.48 3.74 o 6 6 0 990.08 1096.98 76.41 o 8 6 0 2757.38 2895.14 133.22 o 10 6 0 149.97 100.63 4.86 o 12 6 0 85.92 76.99 4.96 o 1 7 0 3158.48 3051.79 216.40 o 3 7 0 52.06 93.92 8.60 o 5 7 0 693.50 904.32 64.48 o 7 7 0 1315.26 1443.95 113.89 o 9 7 0 25.25 19.83 2.92 o 11 7 0 60.68 68.01 4.47 o 0 8 0 748.70 839.06 85.45 o 2 8 0 239.44 128.46 11.79 o 4 8 0 1409.72 1126.74 73.38 o 6 8 0 213.48 244.71 16.37 o 8 8 0 123.80 186.20 15.80 o 10 8 0 470.78 352.15 15.66 o 12 8 0 15.56 9.82 3.55 o 1 9 0 461.61 169.36 18.30 o 3 9 0 1528.84 1541.67 104.89 o 5 9 0 2239.50 2358.43 155.95 o 7 9 0 378.75 405.44 22.39 o 9 9 0 26.56 15.48 3.04 o 11 9 0 58.45 41.01 3.95 o 0 10 0 29029.12 29768.96 2788.52 o 2 10 0 8001.89 7610.92 514.59 o 4 10 0 464.07 658.51 45.88 o 6 10 0 991.20 972.53 58.87 o 8 10 0 270.22 229.21 13.54 o 10 10 0 344.45 271.95 9.38 o 12 10 0 113.33 136.59 9.07 o 1 11 0 2805.65 2338.03 169.60 o 3 11 0 12.03 5.26 3.22 o 5 11 0 37.34 65.28 4.96 o 7 11 0 978.13 992.94 50.75 o 9 11 0 457.86 511.68 12.55 o 11 11 0 67.12 63.46 5.30 o 0 12 0 19464.37 17749.23 900.39 o 2 12 0 653.39 391.12 28.36 o 4 12 0 561.81 603.74 43.38 o 6 12 0 2004.14 2072.68 105.49 o 8 12 0 1822.15 1599.95 87.81 o 10 12 0 159.66 159.73 7.08 o 1 13 0 9232.83 10413.76 800.63 o 3 13 0 2980.28 2867.39 194.25 o 5 13 0 4855.03 5076.08 350.78 o 7 13 0 884.57 908.71 20.77 o 9 13 0 14.59 8.48 3.93 o 11 13 0 0.46 1.84 3.86 o 0 14 0 258.47 358.36 33.06 o 2 14 0 4048.83 3949.59 254.62 o 4 14 0 56.59 25.02 2.33 o 6 14 0 2404.43 2162.81 109.49 o 8 14 0 120.92 104.59 9.17 o 10 14 0 235.18 181.42 11.49 o 1 15 0 4508.37 4430.01 296.94 o 3 15 0 12724.81 13617.22 910.06 o 5 15 0 469.61 505.01 30.91 o 7 15 0 40.94 76.08 4.02 o 9 15 0 882.79 689.58 14.63 o 0 16 0 1233.73 1198.11 102.76 o 2 16 0 296.81 300.18 19.58 o 4 16 0 17.14 21.41 2.51 o 6 16 0 958.76 1025.36 57.52 o 8 16 0 68.77 75.71 5.97 o 10 16 0 18.10 27.07 4.99 o 1 17 0 634.87 920.29 67.38 o 3 17 0 2222.67 2003.53 112.71 o 5 17 0 6.85 10.67 2.59 o 7 17 0 1.77 11.19 3.44 o 9 17 0 99.42 99.95 23.06 o 0 18 0 15.60 23.05 5.51 o 2 18 0 2837.42 2624.48 159.94 o 4 18 0 2159.86 2150.15 137.58 o 6 18 0 161.92 126.27 10.63 o 8 18 0 1483.99 1313.75 74.64 o 1 19 0 715.29 797.22 52.59 o 3 19 0 2286.03 2256.78 126.88 o 5 19 0 68.32 79.23 4.75 o 7 19 0 68.26 99.46 7.38 o 0 20 0 26.66 29.66 4.14 o 2 20 0 372.31 300.60 14.69 o 4 20 0 9.51 6.50 2.91 o 6 20 0 64.15 79.62 14.93 o 8 20 0 128.33 102.50 6.25 o 1 21 0 335.42 290.59 21.21 o 3 21 0 67.41 73.52 3.95 o 5 21 0 389.70 347.47 15.32 o 7 21 0 25.18 15.53 5.10 o 0 22 0 197.82 159.03 16.44 o 2 22 0 17.43 28.34 3.14 o 4 22 0 184.32 199.72 14.77 o 6 22 0 5.47 14.28 4.15 o 1 23 0 16.69 12.50 2.37 o 3 23 0 376.43 323.77 25.23 o 5 23 0 2.23 -1.47 3.58 o 0 24 0 80.00 99.00 7.67 o 2 24 0 75.00 65.54 4.61 o 4 24 0 17.17 48.61 4.51 o 1 25 0 425.66 532.75 33.31 o -13 1 1 704.14 652.44 22.55 o -11 1 1 49.50 54.42 3.85 o -9 1 1 2333.61 2418.57 182.71 o -7 1 1 9209.47 9570.50 309.78 o -5 1 1 5701.98 4805.53 342.64 o -3 1 1 20413.67 20742.02 944.25 o -1 1 1 4264.76 2777.91 261.14 o 1 1 1 1040.02 659.38 21.00 o 3 1 1 30908.51 28663.75 2655.67 o 5 1 1 18400.95 21329.90 811.61 o 7 1 1 8360.15 8419.25 292.86 o 9 1 1 1519.55 1498.70 58.61 o 11 1 1 40.67 28.84 3.52 o 13 1 1 238.88 287.53 10.57 o -12 2 1 150.31 114.11 12.77 o -10 2 1 1494.44 1429.03 30.37 o -8 2 1 9306.21 9226.92 218.01 o -6 2 1 2659.74 2083.32 367.16 o -4 2 1 2050.94 2253.50 123.30 o -2 2 1 4692.06 3960.25 259.99 o 0 2 1 8905.96 8375.42 661.04 o 2 2 1 49627.08 52247.49 2983.14 o 4 2 1 440.12 572.97 71.66 o 6 2 1 42.36 48.32 15.06 o 8 2 1 465.85 453.84 24.95 o 10 2 1 18.23 54.83 4.61 o 12 2 1 266.64 255.10 7.30 o -13 3 1 31.90 32.57 8.67 o -11 3 1 185.75 173.29 6.97 o -9 3 1 15.29 14.14 8.11 o -7 3 1 2459.63 2260.11 280.04 o -5 3 1 3650.55 3969.43 209.80 o -3 3 1 4402.21 4960.18 276.51 o -1 3 1 2861.47 2921.21 281.31 o 1 3 1 7512.87 7569.48 914.83 o 3 3 1 11933.70 9652.02 929.04 o 5 3 1 826.86 1027.40 53.85 o 7 3 1 859.69 1005.80 32.46 o 9 3 1 3078.88 3084.79 109.66 o 11 3 1 0.02 2.27 2.97 o 13 3 1 7.37 9.01 3.68 o -12 4 1 46.77 29.62 11.54 o -10 4 1 11.38 9.14 4.25 o -8 4 1 4099.75 3416.98 519.67 o -6 4 1 7616.03 8539.61 507.33 o -4 4 1 309.32 446.23 27.01 o -2 4 1 1064.12 1253.06 79.82 o 0 4 1 31150.39 34418.94 2334.22 o 2 4 1 21853.46 20398.29 1112.47 o 4 4 1 1996.01 1831.67 125.66 o 6 4 1 303.49 310.02 16.78 o 8 4 1 4545.67 4892.06 226.13 o 10 4 1 880.57 867.88 29.07 o 12 4 1 32.72 32.47 3.92 o -13 5 1 387.74 391.60 13.79 o -11 5 1 358.81 319.02 19.60 o -9 5 1 3160.87 2798.64 413.73 o -7 5 1 3489.00 3173.98 160.51 o -5 5 1 851.25 569.49 35.95 o -3 5 1 102.20 118.74 7.08 o -1 5 1 2268.55 2548.54 207.92 o 1 5 1 424.32 339.64 25.81 o 3 5 1 8582.04 8227.49 503.12 o 5 5 1 19.88 3.58 1.09 o 7 5 1 1323.03 1299.11 72.00 o 9 5 1 0.68 0.63 2.56 o 11 5 1 6.95 4.94 2.98 o -12 6 1 12.08 23.91 5.00 o -10 6 1 246.15 201.95 23.68 o -8 6 1 1.60 10.23 2.00 o -6 6 1 2381.02 2295.27 151.81 o -4 6 1 1246.51 1571.09 109.24 o -2 6 1 36.62 69.00 5.38 o 0 6 1 9220.34 9804.68 590.87 o 2 6 1 2203.00 1944.66 139.69 o 4 6 1 8696.91 10103.84 563.60 o 6 6 1 84.68 64.86 5.00 o 8 6 1 156.12 107.04 5.30 o 10 6 1 12.02 21.21 3.42 o 12 6 1 0.73 -0.48 3.75 o -13 7 1 509.66 567.75 17.84 o -11 7 1 7.14 -0.50 2.75 o -9 7 1 23.17 3.17 2.38 o -7 7 1 1582.07 1385.70 77.66 o -5 7 1 1116.32 1560.50 97.77 o -3 7 1 166.07 118.24 12.23 o -1 7 1 1493.18 1940.68 141.62 o 1 7 1 472.99 616.16 40.22 o 3 7 1 2066.10 1755.58 122.57 o 5 7 1 347.53 369.05 19.86 o 7 7 1 1.77 28.73 3.14 o 9 7 1 670.28 650.39 29.21 o 11 7 1 147.00 155.70 7.31 o -12 8 1 208.09 207.76 9.72 o -10 8 1 913.13 863.29 80.30 o -8 8 1 3735.47 3738.89 234.81 o -6 8 1 1213.45 1064.52 86.41 o -4 8 1 2852.23 2825.50 220.45 o -2 8 1 1135.60 1362.97 97.11 o 0 8 1 893.04 909.01 54.69 o 2 8 1 9266.04 9036.32 559.48 o 4 8 1 1985.77 2625.29 138.65 o 6 8 1 405.58 431.07 24.38 o 8 8 1 437.89 526.40 27.37 o 10 8 1 169.61 159.36 9.10 o 12 8 1 38.89 49.24 5.29 o -11 9 1 46.01 31.82 3.65 o -9 9 1 308.12 326.98 20.75 o -7 9 1 108.94 118.63 10.07 o -5 9 1 1.94 11.59 2.64 o -3 9 1 1116.00 1013.28 84.75 o -1 9 1 2145.30 2643.89 178.98 o 1 9 1 1.01 14.91 7.22 o 3 9 1 96.11 240.48 18.26 o 5 9 1 3737.42 3264.17 269.81 o 7 9 1 837.21 950.56 55.06 o 9 9 1 0.14 2.44 2.77 o 11 9 1 0.07 -3.81 3.26 o -12 10 1 50.42 50.68 5.38 o -10 10 1 11.52 0.58 2.80 o -8 10 1 1002.93 946.24 125.57 o -6 10 1 442.33 544.97 61.81 o -4 10 1 5.55 4.14 1.43 o -2 10 1 5907.72 6044.20 354.93 o 0 10 1 11021.73 10725.09 629.00 o 2 10 1 888.84 955.25 75.23 o 4 10 1 1.14 30.97 2.11 o 6 10 1 133.98 165.63 10.64 o 8 10 1 275.54 327.38 18.73 o 10 10 1 116.33 82.13 5.79 o 12 10 1 163.28 149.55 7.77 o -11 11 1 70.70 69.91 5.41 o -9 11 1 2735.06 2602.47 305.80 o -7 11 1 496.75 523.66 43.88 o -5 11 1 2832.52 2923.74 210.71 o -3 11 1 385.92 369.93 27.27 o -1 11 1 6024.80 7054.79 532.67 o 1 11 1 2965.75 3593.57 259.46 o 3 11 1 173.00 270.31 18.32 o 5 11 1 2443.24 2450.26 169.24 o 7 11 1 6493.44 7004.55 388.77 o 9 11 1 123.68 179.44 14.79 o 11 11 1 326.20 370.10 12.08 o -12 12 1 441.74 474.13 14.18 o -10 12 1 9.37 41.75 4.49 o -8 12 1 107.99 204.48 13.31 o -6 12 1 5306.65 5915.37 446.24 o -4 12 1 691.62 981.25 77.56 o -2 12 1 1188.58 1543.27 94.09 o 0 12 1 66.44 24.56 3.85 o 2 12 1 495.35 514.97 34.51 o 4 12 1 5123.79 5591.59 399.15 o 6 12 1 1345.76 1397.73 67.71 o 8 12 1 7.80 2.43 3.02 o 10 12 1 70.10 95.28 6.02 o -11 13 1 686.45 661.11 15.96 o -9 13 1 1.06 4.40 2.46 o -7 13 1 344.96 304.31 28.48 o -5 13 1 474.96 397.76 27.15 o -3 13 1 1106.93 1257.61 87.20 o -1 13 1 749.73 805.69 59.53 o 1 13 1 1.22 5.36 1.82 o 3 13 1 2178.80 2324.69 156.59 o 5 13 1 75.62 54.16 2.83 o 7 13 1 617.23 524.45 19.82 o 9 13 1 33.73 40.87 4.60 o 11 13 1 65.90 84.29 6.29 o -10 14 1 169.35 152.07 16.45 o -8 14 1 3819.72 3803.16 252.47 o -6 14 1 170.16 211.67 19.62 o -4 14 1 1876.83 1869.93 143.55 o -2 14 1 1382.53 1525.80 101.25 o 0 14 1 450.21 425.52 29.75 o 2 14 1 4583.85 4924.09 379.66 o 4 14 1 1658.80 1626.33 116.17 o 6 14 1 5938.57 5980.05 295.68 o 8 14 1 1652.79 1746.32 147.95 o 10 14 1 1544.38 1449.63 34.03 o -11 15 1 80.81 95.70 8.44 o -9 15 1 144.12 197.97 6.49 o -7 15 1 787.16 830.29 55.91 o -5 15 1 426.76 397.08 39.63 o -3 15 1 911.58 1011.61 78.58 o -1 15 1 187.15 222.09 16.27 o 1 15 1 110.21 106.30 9.48 o 3 15 1 6.02 32.85 2.50 o 5 15 1 225.79 291.84 26.51 o 7 15 1 3.04 6.24 3.19 o 9 15 1 93.03 169.30 10.24 o -10 16 1 4.03 -2.86 4.63 o -8 16 1 571.12 527.21 32.17 o -6 16 1 143.89 131.10 4.85 o -4 16 1 1763.96 1914.04 141.55 o -2 16 1 197.28 175.43 13.27 o 0 16 1 876.77 893.23 55.72 o 2 16 1 896.04 1042.52 64.51 o 4 16 1 548.73 579.49 38.49 o 6 16 1 748.04 584.85 47.72 o 8 16 1 59.25 85.07 4.99 o 10 16 1 216.94 190.64 8.13 o -9 17 1 202.73 135.51 38.24 o -7 17 1 13.87 23.29 3.18 o -5 17 1 1610.91 1616.77 117.74 o -3 17 1 66.76 55.05 4.05 o -1 17 1 175.87 133.22 13.90 o 1 17 1 0.32 5.13 2.14 o 3 17 1 5056.84 4678.90 283.57 o 5 17 1 82.43 72.22 6.41 o 7 17 1 561.33 687.51 52.37 o 9 17 1 297.26 290.21 9.67 o -8 18 1 3.43 7.21 3.53 o -6 18 1 653.73 567.18 34.51 o -4 18 1 29.37 3.54 1.84 o -2 18 1 1043.87 1129.02 68.97 o 0 18 1 1689.45 1394.94 81.72 o 2 18 1 2059.16 1841.22 112.05 o 4 18 1 52.28 59.06 6.54 o 6 18 1 377.12 298.31 24.75 o 8 18 1 83.78 76.51 6.10 o -9 19 1 51.01 50.22 5.64 o -7 19 1 14.70 14.53 3.73 o -5 19 1 193.30 196.35 11.09 o -3 19 1 169.61 126.29 8.80 o -1 19 1 421.23 402.09 33.27 o 1 19 1 205.48 178.86 13.53 o 3 19 1 511.42 516.61 38.16 o 5 19 1 80.37 57.28 5.41 o 7 19 1 65.68 76.52 7.44 o -8 20 1 569.62 613.58 39.45 o -6 20 1 260.12 320.86 20.93 o -4 20 1 50.36 32.12 4.05 o -2 20 1 208.06 116.16 7.33 o 0 20 1 36.84 7.45 2.49 o 2 20 1 285.48 273.48 13.75 o 4 20 1 50.97 44.92 4.10 o 6 20 1 431.33 411.47 26.17 o -7 21 1 7.13 4.69 3.79 o -5 21 1 2.10 -0.07 3.02 o -3 21 1 273.99 238.54 15.59 o -1 21 1 12.75 0.51 2.11 o 1 21 1 149.53 126.72 5.66 o 3 21 1 0.13 4.53 3.00 o 5 21 1 143.78 112.21 5.98 o 7 21 1 64.19 97.36 7.78 o -6 22 1 198.51 172.58 7.09 o -4 22 1 6.83 5.93 2.84 o -2 22 1 396.83 333.03 21.32 o 0 22 1 189.21 182.94 9.80 o 2 22 1 240.68 243.32 13.24 o 4 22 1 0.07 -0.72 3.09 o 6 22 1 143.80 170.01 9.90 o -5 23 1 304.19 339.69 13.27 o -3 23 1 20.04 9.51 2.17 o -1 23 1 58.52 30.56 7.29 o 1 23 1 14.70 25.26 3.65 o 3 23 1 238.22 190.12 12.31 o 5 23 1 170.03 154.20 12.68 o -4 24 1 65.10 63.48 4.59 o -2 24 1 66.99 120.20 7.32 o 0 24 1 2.27 14.35 3.55 o 2 24 1 22.83 18.92 3.79 o 4 24 1 339.72 402.54 25.87 o -1 25 1 135.13 139.47 7.86 o 1 25 1 0.12 -2.83 3.44 o -14 0 2 15.75 22.75 9.66 o -12 0 2 50.55 50.31 7.58 o -10 0 2 3498.17 3420.36 191.12 o -8 0 2 4068.28 4101.28 151.69 o -6 0 2 13053.44 12248.09 322.83 o -4 0 2 17278.30 14121.45 486.79 o -2 0 2 110698.66 108247.28 3523.17 o 0 0 2 23555.64 23383.10 1561.47 o 2 0 2 127314.95 144898.78 4973.20 o 4 0 2 6.44 15.00 1.47 o 6 0 2 977.95 1067.15 83.91 o 8 0 2 1111.79 865.42 49.78 o 10 0 2 733.94 682.85 44.89 o 12 0 2 41.00 79.91 7.16 o -13 1 2 1.42 -1.57 2.67 o -11 1 2 135.49 139.12 6.31 o -9 1 2 103.32 98.63 7.69 o -7 1 2 852.02 665.82 14.79 o -5 1 2 1812.24 1826.53 40.26 o -3 1 2 24018.90 26395.33 343.03 o -1 1 2 27125.37 27988.11 1373.56 o 1 1 2 6747.79 6443.88 219.17 o 3 1 2 2097.42 2641.78 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