#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/03/2220365.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_2220365_Fobs loop_ _publ_author_name 'Li, Bin' 'Li, Yi-Qun' 'Cai, Yue-Peng' 'Zhou, Mei-Yun' _publ_section_title ; 1-{2-[(2-hydroxybenzylidene)-amino]-ethyl}-3-methyl-3H-imidazolium hexafluorophosphate ; _journal_coeditor_code TK2322 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2365 _journal_volume 64 _journal_year 2008 _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 118.342 _cell_angle_gamma 90.000 _cell_length_a 28.2386 _cell_length_b 7.1335 _cell_length_c 18.0168 _exptl_crystal_F_000 1536.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file tk2322Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' c in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 455.60 _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 4 0 0 8934.29 7667.77 338.50 o 6 0 0 2078.44 2162.80 101.73 o 8 0 0 19466.25 19158.28 839.11 o 10 0 0 3799.50 3846.46 130.59 o 12 0 0 23818.82 21260.40 681.80 o 14 0 0 250.04 257.12 19.78 o 16 0 0 17099.56 15953.82 518.14 o 18 0 0 2451.25 2311.28 88.08 o 20 0 0 6976.35 6861.73 352.28 o 22 0 0 456.10 615.62 65.14 o 24 0 0 14.46 29.82 27.81 o 26 0 0 399.01 231.51 47.36 o 28 0 0 50.65 49.36 30.32 o 30 0 0 18.90 68.90 41.09 o 1 1 0 2706.70 2942.16 57.32 o 3 1 0 3121.31 3582.24 141.44 o 5 1 0 5800.09 5531.64 324.47 o 7 1 0 2756.41 2803.83 76.66 o 9 1 0 31.17 39.38 7.13 o 11 1 0 1755.63 1510.67 45.93 o 13 1 0 2157.05 2099.03 62.25 o 15 1 0 781.36 729.87 27.45 o 17 1 0 54.50 16.17 11.36 o 19 1 0 39.39 33.47 11.22 o 21 1 0 11.39 21.83 23.30 o 23 1 0 197.88 186.32 30.40 o 25 1 0 0.52 -3.81 17.08 o 27 1 0 33.85 54.49 24.29 o 29 1 0 22.31 55.76 25.83 o 0 2 0 207567.61 244963.50 6489.16 o 2 2 0 6135.35 5758.88 112.02 o 4 2 0 29579.59 30034.33 685.26 o 6 2 0 8934.69 9277.96 216.27 o 8 2 0 3087.52 2921.47 81.61 o 10 2 0 9.11 4.50 4.02 o 12 2 0 415.56 318.41 15.49 o 14 2 0 180.59 166.73 19.74 o 16 2 0 1027.66 1043.41 107.36 o 18 2 0 643.63 621.27 37.91 o 20 2 0 1035.60 1160.68 57.13 o 22 2 0 131.15 131.06 23.16 o 24 2 0 45.38 55.79 22.87 o 26 2 0 17.75 9.71 20.18 o 28 2 0 24.92 38.38 24.54 o 1 3 0 4744.59 5055.30 101.28 o 3 3 0 1823.47 1910.55 45.91 o 5 3 0 679.27 534.50 21.32 o 7 3 0 12.63 11.73 7.36 o 9 3 0 1380.83 1362.47 39.62 o 11 3 0 45.28 31.26 11.65 o 13 3 0 2708.93 2963.34 95.44 o 15 3 0 50.36 52.59 13.74 o 17 3 0 12.81 15.48 13.81 o 19 3 0 69.30 91.39 20.53 o 21 3 0 57.47 23.55 17.24 o 23 3 0 295.09 451.60 54.50 o 0 4 0 2501.68 2902.72 107.12 o 2 4 0 3915.08 3565.92 75.10 o 4 4 0 987.84 888.84 27.52 o 6 4 0 5378.78 5373.57 132.36 o 8 4 0 1224.15 1531.92 45.24 o 10 4 0 57.55 18.20 10.01 o 12 4 0 1.51 2.25 9.00 o 14 4 0 916.11 1075.44 70.91 o 16 4 0 9.74 24.31 13.15 o 18 4 0 171.03 140.59 20.75 o 20 4 0 5.52 -6.12 16.16 o 22 4 0 346.64 322.81 39.65 o 24 4 0 41.51 18.11 23.76 o 26 4 0 27.89 13.45 33.70 o 1 5 0 360.32 399.26 17.64 o 3 5 0 0.71 -5.07 7.10 o 5 5 0 495.11 506.09 36.33 o 7 5 0 127.39 179.51 14.89 o 9 5 0 240.54 224.46 25.11 o 11 5 0 23.51 17.36 11.61 o 13 5 0 81.23 76.67 19.67 o 15 5 0 0.85 22.81 14.47 o 17 5 0 0.79 19.84 20.97 o 19 5 0 20.33 -5.18 20.35 o 21 5 0 19.07 14.01 23.45 o 23 5 0 46.32 63.96 28.86 o 0 6 0 4021.06 5309.21 158.78 o 2 6 0 3568.20 3764.32 83.50 o 4 6 0 4256.58 3671.36 89.37 o 6 6 0 303.02 441.43 31.78 o 8 6 0 98.97 172.04 35.24 o 10 6 0 370.35 468.31 33.77 o 12 6 0 159.89 148.78 31.06 o 14 6 0 1049.13 1127.84 69.80 o 16 6 0 215.75 250.69 38.88 o 18 6 0 110.91 56.27 46.23 o 20 6 0 9.23 -6.24 21.77 o 1 7 0 51.39 62.01 15.78 o 3 7 0 5.43 14.64 13.42 o 5 7 0 55.17 43.62 16.74 o 7 7 0 83.41 75.08 23.21 o 9 7 0 170.91 158.93 29.62 o 11 7 0 0.88 -9.64 20.16 o 13 7 0 171.41 194.78 35.70 o 15 7 0 2.13 11.30 23.24 o 17 7 0 0.57 -1.76 25.04 o 0 8 0 335.65 306.24 38.23 o 2 8 0 6.13 10.27 26.56 o 4 8 0 566.82 430.71 60.38 o 6 8 0 94.06 136.30 41.34 o 8 8 0 11.00 66.90 33.07 o 10 8 0 16.82 10.02 30.32 o -29 1 1 586.28 586.67 72.54 o -27 1 1 11.67 7.01 18.63 o -25 1 1 104.05 58.41 21.61 o -23 1 1 147.74 88.59 23.20 o -21 1 1 1899.13 1623.41 109.37 o -19 1 1 1.34 4.29 9.13 o -17 1 1 5700.21 5191.90 274.48 o -15 1 1 6538.98 6221.81 167.72 o -13 1 1 19598.58 17440.84 453.09 o -11 1 1 16.98 12.67 7.00 o -9 1 1 103.13 222.35 125.03 o -7 1 1 3066.84 2905.24 99.55 o -5 1 1 143570.19 116948.21 17101.59 o -3 1 1 366.68 214.05 11.52 o -1 1 1 13551.36 18813.10 354.81 o 1 1 1 1906.34 1883.87 41.23 o 3 1 1 75499.57 70360.95 2748.55 o 5 1 1 5525.42 5586.05 147.61 o 7 1 1 1400.89 1471.77 91.61 o 9 1 1 1965.70 2122.20 66.68 o 11 1 1 11386.61 10361.27 331.14 o 13 1 1 442.22 462.07 28.93 o 15 1 1 9909.71 10200.46 392.18 o 17 1 1 445.36 356.89 27.39 o 19 1 1 654.68 601.17 36.78 o 21 1 1 2441.50 2444.51 133.55 o 23 1 1 409.97 366.24 38.09 o 25 1 1 21.36 30.27 19.73 o 27 1 1 270.10 306.40 40.92 o 29 1 1 13.63 30.35 25.04 o -30 2 1 34.09 35.29 37.33 o -28 2 1 7.24 5.59 20.39 o -26 2 1 11.55 12.16 19.54 o -24 2 1 176.42 238.37 33.73 o -22 2 1 83.18 63.77 18.82 o -20 2 1 1682.19 1491.75 67.37 o -18 2 1 1193.44 1130.00 151.96 o -16 2 1 223.99 1729.46 71.81 o -14 2 1 6.94 3.27 8.43 o -12 2 1 2293.57 2058.66 78.95 o -10 2 1 929.68 747.63 57.13 o -8 2 1 2368.59 2445.51 68.96 o -6 2 1 54.37 74.32 9.33 o -4 2 1 34098.44 34277.51 780.35 o -2 2 1 14927.37 13678.87 282.24 o 0 2 1 103813.87 99250.18 1856.86 o 2 2 1 44747.04 42128.45 858.87 o 4 2 1 5818.17 6289.19 148.27 o 6 2 1 199.75 399.41 33.67 o 8 2 1 50.11 64.04 12.59 o 10 2 1 34.66 133.47 10.13 o 12 2 1 21.41 42.41 7.90 o 14 2 1 2401.76 2922.26 109.29 o 16 2 1 453.64 345.46 29.69 o 18 2 1 8.31 21.44 14.54 o 20 2 1 287.23 225.37 26.85 o 22 2 1 929.14 821.85 59.01 o 24 2 1 103.40 204.95 48.86 o 26 2 1 6.92 1.50 25.81 o 28 2 1 25.85 33.57 31.57 o -27 3 1 2.83 17.47 22.44 o -25 3 1 61.66 51.61 34.83 o -23 3 1 39.90 31.20 19.26 o -21 3 1 30.91 21.92 37.46 o -19 3 1 404.82 376.32 93.21 o -17 3 1 445.48 403.98 32.39 o -15 3 1 673.35 629.56 38.47 o -13 3 1 17.54 20.27 10.98 o -11 3 1 897.90 868.01 29.87 o -9 3 1 2064.67 2666.69 125.89 o -7 3 1 1314.49 1392.50 39.59 o -5 3 1 1245.71 1283.14 36.67 o -3 3 1 2493.02 2569.42 54.45 o -1 3 1 205.16 222.68 10.03 o 1 3 1 40.36 8.08 4.32 o 3 3 1 2182.10 1871.81 45.31 o 5 3 1 2997.62 2857.62 72.88 o 7 3 1 762.23 699.55 23.94 o 9 3 1 1307.69 1215.64 36.68 o 11 3 1 463.70 437.59 35.76 o 13 3 1 41.58 42.75 20.75 o 15 3 1 16.29 42.88 12.87 o 17 3 1 0.34 -14.41 11.81 o 19 3 1 9.52 0.95 13.89 o 21 3 1 2.98 11.44 14.79 o 23 3 1 1.47 16.50 19.53 o 25 3 1 22.01 34.58 43.60 o 27 3 1 1.11 -13.03 41.34 o -26 4 1 6.66 5.60 22.52 o -24 4 1 115.67 117.62 41.22 o -22 4 1 9.27 8.57 16.04 o -20 4 1 422.89 372.76 32.57 o -18 4 1 407.42 505.76 34.71 o -16 4 1 30.91 1136.27 80.93 o -14 4 1 28.38 2.88 10.02 o -12 4 1 702.91 786.14 37.05 o -10 4 1 341.62 339.94 28.21 o -8 4 1 1100.01 939.22 39.31 o -6 4 1 2015.15 2116.49 58.39 o -4 4 1 9049.12 9691.27 206.39 o -2 4 1 8760.91 8871.43 189.70 o 0 4 1 21522.21 20284.13 388.70 o 2 4 1 6034.92 5369.83 108.94 o 4 4 1 4257.53 4431.18 99.91 o 6 4 1 0.28 4.29 6.39 o 8 4 1 482.67 544.37 22.10 o 10 4 1 51.14 32.24 19.41 o 12 4 1 12.70 0.96 9.57 o 14 4 1 537.21 599.17 35.18 o 16 4 1 11.13 -2.65 11.78 o 18 4 1 293.41 370.85 39.57 o 20 4 1 266.73 263.52 36.12 o 22 4 1 398.28 289.38 38.81 o 24 4 1 41.37 18.79 24.81 o -25 5 1 0.00 6.98 25.49 o -23 5 1 46.92 77.07 49.11 o -21 5 1 55.71 50.01 22.41 o -19 5 1 848.51 919.87 62.48 o -17 5 1 570.50 597.05 39.17 o -15 5 1 431.90 526.71 35.44 o -13 5 1 1.00 -7.58 10.68 o -11 5 1 513.46 724.43 37.17 o -9 5 1 227.01 230.08 21.63 o -7 5 1 2516.05 2781.58 76.14 o -5 5 1 2357.68 2752.45 84.81 o -3 5 1 1451.60 1431.76 37.08 o -1 5 1 4694.87 5408.51 127.96 o 1 5 1 3363.31 3303.02 72.27 o 3 5 1 181.62 237.55 15.66 o 5 5 1 233.69 320.27 17.52 o 7 5 1 195.10 208.70 15.92 o 9 5 1 669.06 899.52 41.69 o 11 5 1 1.49 15.56 11.62 o 13 5 1 1372.29 1351.76 72.60 o 15 5 1 1.30 28.41 20.05 o 17 5 1 993.25 993.21 64.69 o 19 5 1 96.88 85.99 26.22 o 21 5 1 38.60 71.62 27.68 o 23 5 1 4.03 39.18 27.93 o -22 6 1 91.89 95.02 32.14 o -20 6 1 2.53 -1.06 22.67 o -18 6 1 27.84 13.04 23.68 o -16 6 1 7.49 9.22 21.01 o -14 6 1 215.54 202.49 26.41 o -12 6 1 95.63 99.83 19.97 o -10 6 1 555.99 722.36 63.07 o -8 6 1 168.03 241.69 28.21 o -6 6 1 517.68 502.23 26.27 o -4 6 1 26.42 33.60 11.87 o -2 6 1 1968.27 1933.77 49.01 o 0 6 1 463.46 476.21 23.95 o 2 6 1 175.41 238.23 18.42 o 4 6 1 919.91 976.52 33.85 o 6 6 1 23.69 18.73 13.11 o 8 6 1 9.29 2.65 15.53 o 10 6 1 79.92 89.65 37.08 o 12 6 1 39.33 19.41 43.47 o 14 6 1 42.24 47.89 24.10 o 16 6 1 171.39 167.92 73.41 o 18 6 1 43.01 27.94 25.10 o 20 6 1 8.75 -9.50 23.83 o -17 7 1 138.53 176.99 65.02 o -15 7 1 47.81 45.65 40.34 o -13 7 1 2.77 -17.70 18.95 o -11 7 1 161.56 208.79 33.99 o -9 7 1 386.31 370.52 32.71 o -7 7 1 236.54 259.89 33.74 o -5 7 1 385.06 353.00 52.24 o -3 7 1 455.94 502.72 55.67 o -1 7 1 1155.46 1579.84 48.59 o 1 7 1 355.83 462.03 25.39 o 3 7 1 30.95 29.38 13.17 o 5 7 1 53.61 89.94 23.57 o 7 7 1 47.77 35.78 21.52 o 9 7 1 180.22 197.29 33.04 o 11 7 1 54.60 10.14 20.19 o 13 7 1 143.47 164.45 61.89 o 15 7 1 19.49 69.25 44.60 o -12 8 1 5.70 -14.03 31.32 o -10 8 1 160.57 64.14 31.82 o -8 8 1 77.69 121.77 37.08 o -6 8 1 113.19 118.26 36.58 o -4 8 1 94.64 69.17 26.31 o -2 8 1 45.39 52.74 22.57 o 0 8 1 147.28 109.04 21.86 o 2 8 1 276.71 280.22 38.03 o 4 8 1 27.24 5.76 28.81 o 6 8 1 46.98 46.60 33.57 o 8 8 1 21.70 14.28 30.07 o 10 8 1 29.86 36.08 33.57 o -30 0 2 341.99 351.03 63.64 o -28 0 2 3.31 59.63 33.07 o -26 0 2 309.17 255.07 43.85 o -24 0 2 258.04 65.14 27.56 o -22 0 2 17.25 46.10 27.06 o -20 0 2 74.37 168.37 35.58 o -18 0 2 21672.01 20967.32 799.27 o -16 0 2 19.32 -1.67 11.90 o -14 0 2 941.70 660.24 30.72 o -12 0 2 7077.84 5892.31 195.55 o -10 0 2 60174.16 55785.32 1767.01 o -8 0 2 10969.61 9453.31 305.33 o -6 0 2 97441.98 82801.94 2619.77 o -4 0 2 38.58 -1.61 3.38 o -2 0 2 16018.92 22743.61 727.87 o 0 0 2 15.93 64.25 15.91 o 2 0 2 124930.44 121415.28 5267.69 o 4 0 2 2080.20 2385.55 111.75 o 6 0 2 37625.35 43675.20 1901.47 o 8 0 2 8298.56 9046.08 404.90 o 10 0 2 9500.21 9398.86 422.44 o 12 0 2 3352.97 4130.42 197.19 o 14 0 2 24598.51 25323.25 1079.40 o 16 0 2 3127.21 2967.69 110.60 o 18 0 2 341.63 200.44 37.58 o 20 0 2 204.39 137.81 35.33 o 22 0 2 893.66 760.94 69.91 o 24 0 2 76.60 66.15 31.57 o 26 0 2 367.43 275.86 52.62 o 28 0 2 137.39 116.76 36.83 o -31 1 2 0.19 -4.89 22.86 o -29 1 2 58.65 68.99 27.26 o -27 1 2 30.42 15.34 20.82 o -25 1 2 2.11 11.26 18.21 o -23 1 2 0.65 2.04 14.85 o -21 1 2 212.46 192.95 28.25 o -19 1 2 1151.64 1089.38 43.05 o -17 1 2 2269.75 1980.91 65.19 o -15 1 2 198.42 207.13 11.64 o -13 1 2 334.19 209.70 10.44 o -11 1 2 128.95 182.72 15.56 o -9 1 2 1.46 0.42 12.15 o -7 1 2 4331.11 3820.78 423.82 o -5 1 2 22792.55 23502.17 1003.73 o -3 1 2 14401.81 14454.03 372.71 o -1 1 2 3.97 40.98 3.84 o 1 1 2 4087.75 4227.94 99.82 o 3 1 2 10873.87 10731.33 247.39 o 5 1 2 332.46 440.18 119.64 o 7 1 2 1159.03 1283.90 39.69 o 9 1 2 22.43 31.04 7.38 o 11 1 2 13.14 9.86 7.23 o 13 1 2 564.66 576.20 30.92 o 15 1 2 257.47 178.38 15.95 o 17 1 2 2309.60 1983.95 134.30 o 19 1 2 167.68 121.91 26.56 o 21 1 2 284.55 273.49 35.70 o 23 1 2 86.40 107.45 67.52 o 25 1 2 108.22 140.28 78.05 o 27 1 2 21.32 33.32 32.07 o -30 2 2 89.03 74.88 28.95 o -28 2 2 40.81 48.40 36.21 o -26 2 2 115.39 167.23 39.96 o -24 2 2 43.70 84.72 23.65 o -22 2 2 0.33 -1.58 13.24 o -20 2 2 153.95 122.98 20.72 o -18 2 2 2887.32 3295.14 933.20 o -16 2 2 398.31 441.20 82.18 o -14 2 2 294.94 398.81 63.77 o -12 2 2 1475.66 1486.76 60.83 o -10 2 2 738.89 745.97 35.63 o -8 2 2 4363.07 4272.19 115.63 o -6 2 2 5980.36 5214.69 139.41 o -4 2 2 270.18 261.84 15.80 o -2 2 2 7880.06 9998.25 215.64 o 0 2 2 144.21 146.99 8.18 o 2 2 2 3048.79 3146.23 78.52 o 4 2 2 357.19 307.63 19.86 o 6 2 2 55.17 673.39 132.73 o 8 2 2 274.24 236.10 26.97 o 10 2 2 88.50 95.44 9.22 o 12 2 2 488.49 438.94 20.87 o 14 2 2 3905.36 4037.83 587.55 o 16 2 2 503.75 427.48 31.84 o 18 2 2 169.35 137.56 28.81 o 20 2 2 267.94 269.09 28.71 o 22 2 2 51.74 89.86 21.36 o 26 2 2 79.58 67.90 33.83 o -29 3 2 95.24 118.35 32.00 o -27 3 2 145.22 121.99 46.23 o -25 3 2 32.10 59.87 21.91 o -23 3 2 42.00 17.25 17.93 o -21 3 2 29.92 19.52 16.67 o -19 3 2 1247.51 1296.44 63.07 o -17 3 2 949.92 1220.83 58.89 o -15 3 2 17.57 32.85 23.30 o -13 3 2 832.39 821.68 42.34 o -11 3 2 988.10 1019.78 31.29 o -9 3 2 4128.19 4771.39 116.93 o -7 3 2 384.31 397.60 16.64 o -5 3 2 2989.31 2776.30 70.64 o -3 3 2 5747.28 5044.02 140.60 o -1 3 2 10205.69 10252.41 198.81 o 1 3 2 180.59 118.93 10.36 o 3 3 2 4306.86 3539.95 79.56 o 5 3 2 150.85 285.89 14.11 o 7 3 2 2562.14 2318.75 64.74 o 9 3 2 0.86 10.73 6.18 o 11 3 2 96.63 117.04 24.46 o 13 3 2 335.84 522.42 32.42 o 15 3 2 210.74 274.81 53.69 o 17 3 2 4190.55 3970.51 148.75 o 19 3 2 644.06 739.18 51.32 o 21 3 2 927.41 797.77 54.14 o 23 3 2 70.92 69.23 24.89 o 25 3 2 281.74 211.72 70.16 o -28 4 2 134.32 111.50 59.38 o -26 4 2 1.77 18.88 18.81 o -24 4 2 0.69 11.93 16.69 o -22 4 2 86.38 105.69 21.57 o -20 4 2 811.83 799.42 44.35 o -18 4 2 0.01 35.24 14.33 o -16 4 2 554.10 623.03 36.52 o -14 4 2 294.63 251.46 23.19 o -12 4 2 31.14 62.02 12.86 o -10 4 2 849.69 1090.51 43.98 o -8 4 2 484.82 547.50 27.05 o -6 4 2 1571.83 1410.93 42.27 o -4 4 2 2.09 2.43 6.67 o -2 4 2 50.22 78.70 13.67 o 0 4 2 0.35 -6.42 6.50 o 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