#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:17:10 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181026 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/06/2210662.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_2210662_Fobs loop_ _publ_author_name 'Zhang, Huan-Xia' 'Qin, Da-Bin' 'Jing, Lin-Hai' 'Gu, Shao-Jin' _publ_section_title ; 1-Benzyl-3-[4-(dibromomethyl)benzyl]imidazolium hexafluorophosphate ; _journal_coeditor_code HK2132 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4748 _journal_page_last o4749 _journal_volume 62 _journal_year 2006 _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 91.963 _cell_angle_gamma 90.000 _cell_length_a 9.9544 _cell_length_b 14.2182 _cell_length_c 14.2552 _exptl_crystal_F_000 1112.00 _reflns_d_resolution_high 0.7700 _cod_data_source_file hk2132Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' y2281 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 249.66 _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 2 0 0 7876.23 7735.48 275.47 o 3 0 0 863.00 1000.37 44.26 o 4 0 0 197.92 135.80 15.13 o 5 0 0 12776.31 12494.37 661.80 o 6 0 0 1039.81 895.89 68.32 o 7 0 0 2953.45 3089.61 217.57 o 8 0 0 5687.89 6377.66 490.11 o 9 0 0 53.62 73.07 12.83 o 10 0 0 351.51 327.69 24.03 o 11 0 0 939.39 919.11 54.28 o 12 0 0 2307.79 2122.02 209.34 o 2 1 0 12117.00 12123.18 203.99 o 3 1 0 29938.08 31571.65 1057.15 o 4 1 0 24058.61 23639.80 692.01 o 5 1 0 9753.44 9774.96 180.76 o 6 1 0 716.53 692.31 12.44 o 7 1 0 895.27 935.47 31.46 o 8 1 0 8673.34 9334.35 325.35 o 9 1 0 1898.96 1904.74 44.04 o 10 1 0 376.55 383.49 11.38 o 11 1 0 1334.46 1309.40 37.13 o 12 1 0 106.69 129.78 33.13 o 1 2 0 19156.04 19540.57 400.26 o 2 2 0 6938.57 6118.27 256.59 o 3 2 0 5213.90 5101.35 102.88 o 4 2 0 2525.76 2551.22 89.33 o 5 2 0 6591.94 6329.85 150.76 o 6 2 0 3112.89 3159.29 101.61 o 7 2 0 383.50 399.97 8.72 o 8 2 0 1643.92 1608.89 32.72 o 9 2 0 1520.83 1564.46 36.01 o 10 2 0 7.14 11.16 5.41 o 11 2 0 357.70 318.61 27.16 o 12 2 0 1337.09 1407.18 131.90 o 1 3 0 1988.17 2007.05 25.72 o 2 3 0 2212.02 2171.83 21.33 o 3 3 0 13198.75 11904.53 262.11 o 4 3 0 401.20 392.73 8.40 o 5 3 0 3885.88 4163.92 140.87 o 6 3 0 8069.70 8153.51 269.40 o 7 3 0 3132.08 2893.79 51.13 o 8 3 0 1687.75 1631.71 25.21 o 9 3 0 94.07 92.74 6.74 o 10 3 0 553.14 530.42 16.72 o 11 3 0 187.59 168.39 25.88 o 12 3 0 9.62 9.86 19.79 o 0 4 0 2698.17 3103.03 110.33 o 1 4 0 272.48 175.94 5.29 o 2 4 0 10294.09 9482.75 288.11 o 3 4 0 5810.08 5236.23 77.14 o 4 4 0 14.39 17.61 2.29 o 5 4 0 8897.03 8865.12 182.04 o 6 4 0 183.30 189.74 12.15 o 7 4 0 710.23 646.19 17.60 o 8 4 0 368.68 396.05 8.95 o 9 4 0 52.93 31.79 4.01 o 10 4 0 1940.82 2063.21 61.49 o 11 4 0 814.98 761.27 24.73 o 12 4 0 120.06 37.22 32.97 o 1 5 0 16764.29 15766.60 388.85 o 2 5 0 1162.41 1021.29 38.31 o 3 5 0 3810.27 3813.52 111.55 o 4 5 0 4071.14 4141.10 60.43 o 5 5 0 4072.37 3938.19 103.02 o 6 5 0 4873.32 4999.59 83.04 o 7 5 0 1994.54 1909.59 35.64 o 8 5 0 692.31 705.04 17.23 o 9 5 0 313.59 320.45 7.51 o 10 5 0 33.42 31.09 6.71 o 11 5 0 183.62 198.79 14.92 o 12 5 0 0.44 -7.60 30.84 o 0 6 0 274.98 229.00 34.77 o 1 6 0 470.65 453.45 10.84 o 2 6 0 4674.30 4361.39 79.41 o 3 6 0 3344.94 3447.64 73.71 o 4 6 0 1455.95 1368.07 24.00 o 5 6 0 493.13 420.70 9.74 o 6 6 0 162.99 169.36 6.19 o 7 6 0 2196.11 2259.05 62.43 o 8 6 0 803.48 831.61 19.29 o 9 6 0 3298.60 3326.72 95.10 o 10 6 0 1982.43 1958.86 75.43 o 11 6 0 32.09 35.75 9.27 o 12 6 0 128.50 72.47 83.19 o 1 7 0 5707.32 6129.40 145.79 o 2 7 0 5798.64 6178.15 127.73 o 3 7 0 4056.68 4191.49 83.52 o 4 7 0 1584.93 1542.67 33.23 o 5 7 0 1124.89 1140.82 35.08 o 6 7 0 1477.36 1603.73 49.59 o 7 7 0 985.90 1068.98 43.60 o 8 7 0 771.70 939.20 20.67 o 9 7 0 1374.20 1449.37 40.22 o 10 7 0 60.89 77.17 10.78 o 11 7 0 45.95 54.79 10.23 o 0 8 0 7609.50 7986.74 245.26 o 1 8 0 513.31 425.35 15.22 o 2 8 0 7.54 18.25 3.94 o 3 8 0 283.52 298.14 8.95 o 4 8 0 593.79 541.61 16.99 o 5 8 0 2918.18 2913.14 65.20 o 6 8 0 79.85 85.67 8.14 o 7 8 0 109.85 103.06 9.46 o 8 8 0 1.13 9.65 4.93 o 9 8 0 0.59 2.30 5.28 o 10 8 0 100.56 84.29 14.41 o 11 8 0 0.40 -0.08 9.56 o 1 9 0 774.94 835.68 31.66 o 2 9 0 27.68 29.41 7.40 o 3 9 0 103.24 114.92 8.61 o 4 9 0 1446.45 1375.94 26.73 o 5 9 0 7.45 4.90 7.63 o 6 9 0 645.85 712.68 31.81 o 7 9 0 994.55 1005.19 29.02 o 8 9 0 183.78 181.15 10.55 o 9 9 0 43.84 52.97 8.38 o 10 9 0 584.30 637.07 34.04 o 11 9 0 2.35 5.52 14.88 o 0 10 0 133.69 230.52 53.04 o 1 10 0 112.82 83.60 10.38 o 2 10 0 4340.69 4513.15 155.82 o 3 10 0 6599.40 6763.65 152.34 o 4 10 0 171.64 202.71 16.35 o 5 10 0 84.44 72.93 6.78 o 6 10 0 53.90 72.42 6.69 o 7 10 0 219.33 267.09 17.42 o 8 10 0 37.58 35.07 9.31 o 9 10 0 320.44 327.70 20.39 o 10 10 0 656.14 623.99 41.94 o 1 11 0 2659.16 2531.32 94.11 o 2 11 0 4030.21 4351.38 203.06 o 3 11 0 1.04 15.01 4.25 o 4 11 0 1012.79 1060.84 34.37 o 5 11 0 1916.58 2294.63 69.68 o 6 11 0 2728.60 2958.65 141.06 o 7 11 0 793.38 891.53 36.86 o 8 11 0 217.15 203.71 14.93 o 9 11 0 0.73 10.76 7.70 o 10 11 0 4.78 11.57 14.68 o 0 12 0 599.73 568.60 61.51 o 1 12 0 262.04 325.30 40.74 o 2 12 0 5094.03 5084.33 319.73 o 3 12 0 4803.05 5002.83 125.12 o 4 12 0 2254.74 2148.99 56.76 o 5 12 0 1083.27 1045.04 42.66 o 6 12 0 164.50 164.40 8.30 o 7 12 0 727.16 749.60 43.55 o 8 12 0 1.42 12.16 12.89 o 9 12 0 795.91 874.71 71.96 o 1 13 0 3183.45 3901.77 193.67 o 2 13 0 72.30 49.21 6.69 o 3 13 0 4.38 4.35 4.96 o 4 13 0 1502.70 1503.86 47.15 o 5 13 0 992.82 960.35 22.34 o 6 13 0 939.23 1143.39 57.96 o 7 13 0 1607.66 1683.35 95.03 o 8 13 0 11.68 5.60 10.52 o 9 13 0 3.47 -11.44 25.49 o 0 14 0 495.48 505.74 77.07 o 1 14 0 867.29 1100.03 85.32 o 2 14 0 461.27 427.24 38.95 o 3 14 0 786.19 890.37 46.97 o 4 14 0 42.32 73.69 13.18 o 5 14 0 104.07 105.03 37.76 o 6 14 0 30.42 22.21 14.00 o 7 14 0 10.46 5.60 14.94 o 8 14 0 160.18 113.82 48.28 o 1 15 0 93.80 145.34 64.40 o 2 15 0 835.91 847.38 57.03 o 3 15 0 872.89 930.45 50.50 o 4 15 0 400.91 448.76 57.24 o 5 15 0 1056.62 1107.76 77.00 o 6 15 0 320.27 349.98 37.73 o 7 15 0 8.66 0.26 11.14 o 0 16 0 2132.49 2594.17 258.32 o 1 16 0 214.10 252.94 46.57 o 2 16 0 115.03 158.26 69.43 o 3 16 0 63.00 71.22 29.06 o 4 16 0 61.08 79.95 27.85 o 5 16 0 253.03 393.75 46.18 o 6 16 0 11.21 25.61 17.71 o 1 17 0 90.70 94.25 35.57 o 2 17 0 222.70 163.51 42.92 o 3 17 0 592.72 467.87 118.82 o 4 17 0 1020.84 1188.80 104.78 o 5 17 0 3.20 -3.13 16.84 o 0 18 0 1185.57 1256.87 187.23 o 1 18 0 429.27 299.71 113.11 o 2 18 0 10.48 25.74 27.39 o -12 1 1 22.90 50.75 40.86 o -11 1 1 136.31 140.93 6.22 o -10 1 1 318.72 326.58 17.53 o -9 1 1 1107.31 1205.87 49.05 o -8 1 1 1250.36 1402.61 61.86 o -7 1 1 3915.04 4049.82 124.15 o -6 1 1 821.71 858.57 23.05 o -5 1 1 2301.36 2259.85 58.26 o -4 1 1 248.38 242.65 13.41 o -3 1 1 729.27 899.19 26.39 o -2 1 1 11984.67 12580.54 395.74 o 2 1 1 11309.36 10710.64 177.50 o 3 1 1 5650.05 5218.36 109.25 o 4 1 1 851.56 875.88 20.80 o 5 1 1 3601.00 3792.73 80.84 o 6 1 1 422.74 483.28 11.13 o 7 1 1 158.23 117.11 6.90 o 8 1 1 471.70 393.62 9.19 o 9 1 1 10.18 19.03 6.67 o 10 1 1 203.17 204.61 7.38 o 11 1 1 7.74 6.38 22.68 o 12 1 1 276.04 299.40 48.71 o -12 2 1 126.06 110.11 59.60 o -11 2 1 2237.51 2033.95 50.66 o -10 2 1 1498.06 1480.57 30.73 o -9 2 1 65.04 74.39 4.92 o -8 2 1 1239.23 1163.34 35.18 o -7 2 1 896.60 1040.55 44.11 o -6 2 1 4154.30 4130.11 161.77 o -5 2 1 12798.84 12440.41 285.48 o -4 2 1 993.62 923.99 49.56 o -3 2 1 10617.87 9814.53 264.89 o -2 2 1 10900.95 10443.70 197.91 o -1 2 1 2083.98 1719.95 38.58 o 0 2 1 6028.68 4943.30 90.06 o 1 2 1 14522.21 13697.77 273.51 o 2 2 1 57638.86 67409.91 2531.89 o 3 2 1 1690.46 1692.97 18.46 o 4 2 1 2107.00 2115.75 30.85 o 5 2 1 728.93 796.29 12.49 o 6 2 1 597.51 538.24 6.78 o 7 2 1 5681.03 5766.76 101.19 o 8 2 1 1092.61 1021.29 27.93 o 9 2 1 30.28 43.42 5.24 o 10 2 1 104.47 132.42 7.20 o 11 2 1 171.23 174.52 21.07 o 12 2 1 77.43 81.14 30.36 o -12 3 1 144.53 94.57 51.79 o -11 3 1 246.77 262.10 15.48 o -10 3 1 2197.06 2101.80 35.24 o -9 3 1 3689.98 3769.35 70.91 o -8 3 1 650.28 702.27 20.29 o -7 3 1 639.52 551.55 21.22 o -6 3 1 3369.71 3556.07 120.09 o -5 3 1 3400.03 3551.03 97.31 o -4 3 1 897.33 662.28 20.32 o -3 3 1 19562.05 18609.51 480.65 o -2 3 1 36473.56 35720.86 1077.36 o -1 3 1 1485.13 1151.01 15.43 o 0 3 1 20206.63 20698.03 602.81 o 1 3 1 13377.82 13542.71 283.44 o 2 3 1 4156.13 3879.66 41.76 o 3 3 1 11572.00 10701.87 183.89 o 4 3 1 5888.31 5791.36 116.14 o 5 3 1 2461.67 2422.82 61.20 o 6 3 1 6688.03 6670.83 107.25 o 7 3 1 957.50 934.32 17.81 o 8 3 1 123.79 104.67 16.26 o 9 3 1 1842.04 2019.35 49.39 o 10 3 1 2313.43 2248.84 70.84 o 11 3 1 641.09 662.83 27.66 o 12 3 1 19.02 55.61 36.75 o -12 4 1 34.35 57.79 23.96 o -11 4 1 1609.13 1566.18 50.44 o -10 4 1 1112.03 1102.95 19.20 o -9 4 1 103.83 106.83 5.02 o -8 4 1 312.26 332.92 14.35 o -7 4 1 3784.13 3677.08 114.85 o -6 4 1 9506.94 9484.00 318.32 o -5 4 1 226.71 398.28 11.97 o -4 4 1 7376.31 7550.13 156.37 o -3 4 1 1268.59 1157.69 12.46 o -2 4 1 6345.32 5743.26 93.51 o -1 4 1 27884.60 27497.64 990.09 o 0 4 1 1860.34 1881.19 79.17 o 1 4 1 10803.34 10337.22 196.70 o 2 4 1 11958.87 10805.28 195.47 o 3 4 1 2453.58 2061.28 35.68 o 4 4 1 1860.34 1648.61 19.98 o 5 4 1 571.38 683.27 13.85 o 6 4 1 14797.91 15029.41 301.89 o 7 4 1 3540.07 3473.59 74.39 o 8 4 1 75.42 66.65 5.72 o 9 4 1 740.64 817.52 29.81 o 10 4 1 55.33 57.56 9.76 o 11 4 1 82.34 58.17 15.64 o 12 4 1 329.14 165.06 153.19 o -12 5 1 158.49 85.95 30.18 o -11 5 1 471.04 508.87 23.86 o -10 5 1 944.39 919.78 21.69 o -9 5 1 311.32 299.70 10.68 o -8 5 1 116.19 183.02 7.60 o -7 5 1 493.93 524.21 14.66 o -6 5 1 2796.94 3010.63 64.25 o -5 5 1 1923.49 1903.45 82.59 o -4 5 1 2281.61 2213.12 33.03 o -3 5 1 15598.92 14994.34 320.26 o -2 5 1 12075.36 10759.19 232.18 o -1 5 1 13795.32 13285.34 361.83 o 0 5 1 932.01 831.94 14.94 o 1 5 1 5719.31 5656.58 125.67 o 2 5 1 9648.14 9371.89 207.82 o 3 5 1 16383.17 15727.86 391.22 o 4 5 1 931.13 1077.00 18.50 o 5 5 1 2252.42 2281.46 45.16 o 6 5 1 17.02 30.62 4.10 o 7 5 1 2415.22 2770.85 65.57 o 8 5 1 267.92 265.46 15.60 o 9 5 1 427.16 426.47 30.56 o 10 5 1 2393.60 2657.51 78.25 o 11 5 1 565.89 417.44 131.92 o 12 5 1 13.33 -11.49 19.28 o -12 6 1 21.96 23.54 10.24 o -11 6 1 109.39 108.87 14.60 o -10 6 1 43.77 39.43 4.70 o -9 6 1 2305.78 2340.76 43.29 o -8 6 1 423.18 442.90 13.78 o -7 6 1 620.94 586.50 25.96 o -6 6 1 3677.89 3690.28 72.60 o -5 6 1 4244.80 4046.99 84.48 o -4 6 1 3515.93 3879.75 101.35 o -3 6 1 3272.63 2927.18 47.79 o -2 6 1 507.74 522.36 36.86 o -1 6 1 152.24 253.94 14.36 o 0 6 1 4098.16 3973.13 130.07 o 1 6 1 745.61 671.24 21.20 o 2 6 1 8414.30 8711.97 203.33 o 3 6 1 1458.87 1393.86 49.58 o 4 6 1 7119.15 6842.20 153.10 o 5 6 1 7165.94 7263.69 179.24 o 6 6 1 368.96 330.10 10.44 o 7 6 1 1096.51 1141.15 31.61 o 8 6 1 2412.34 2508.81 74.96 o 9 6 1 540.28 562.67 29.45 o 10 6 1 1.22 6.46 11.84 o 11 6 1 104.82 63.83 15.04 o 12 6 1 290.40 141.14 146.36 o -11 7 1 185.53 175.16 21.19 o -10 7 1 125.69 121.40 9.62 o -9 7 1 644.35 623.57 18.31 o -8 7 1 585.54 565.33 16.30 o -7 7 1 3651.65 3744.55 83.16 o -6 7 1 4.53 9.80 3.78 o -5 7 1 7367.85 7461.93 193.83 o -4 7 1 5628.94 5856.49 189.44 o -3 7 1 288.67 239.56 14.89 o -2 7 1 142.14 138.59 14.65 o -1 7 1 8054.10 8023.63 192.03 o 0 7 1 10884.68 10419.37 417.83 o 1 7 1 13088.73 12789.49 398.59 o 2 7 1 187.77 182.50 8.12 o 3 7 1 1177.89 1068.60 21.83 o 4 7 1 2193.34 2315.03 63.25 o 5 7 1 691.30 584.45 26.01 o 6 7 1 99.29 119.22 9.43 o 7 7 1 135.45 119.34 6.08 o 8 7 1 2539.47 2755.60 81.59 o 9 7 1 2074.30 1982.07 86.74 o 10 7 1 25.94 29.23 13.95 o 11 7 1 44.77 46.29 12.11 o -11 8 1 102.76 104.71 15.21 o -10 8 1 1.70 -0.09 4.52 o -9 8 1 316.84 306.74 14.13 o -8 8 1 5766.27 6113.26 163.83 o -7 8 1 4670.33 4953.38 193.40 o -6 8 1 21.57 38.31 12.56 o -5 8 1 143.49 152.69 9.68 o -4 8 1 12402.68 11982.37 282.67 o -3 8 1 2471.77 2204.89 45.54 o -2 8 1 1376.48 1226.39 22.08 o -1 8 1 5592.48 5390.47 151.07 o 0 8 1 177.49 140.73 14.13 o 1 8 1 13.69 28.38 8.70 o 2 8 1 106.48 225.30 9.97 o 3 8 1 4430.79 4307.34 83.13 o 4 8 1 18258.63 18230.45 678.61 o 5 8 1 2362.49 2227.19 42.56 o 6 8 1 31.73 51.74 5.19 o 7 8 1 0.47 4.69 5.07 o 8 8 1 440.98 438.24 31.78 o 9 8 1 3103.19 3366.53 123.50 o 10 8 1 452.13 442.92 32.42 o 11 8 1 885.63 865.40 37.24 o -11 9 1 1140.02 1168.04 50.11 o -10 9 1 404.16 410.84 23.46 o -9 9 1 131.50 106.16 12.44 o -8 9 1 1150.61 1046.28 33.56 o -7 9 1 3279.24 3191.62 121.58 o -6 9 1 6.37 15.54 5.38 o -5 9 1 699.82 723.68 21.76 o -4 9 1 5754.21 5883.59 131.92 o -3 9 1 5717.37 6169.67 144.21 o -2 9 1 1014.29 1042.97 21.98 o -1 9 1 320.08 322.49 18.88 o 0 9 1 15044.23 16163.40 748.28 o 1 9 1 12614.88 12932.01 474.93 o 2 9 1 115.76 147.82 14.32 o 3 9 1 2428.52 2570.58 55.75 o 4 9 1 1353.78 1327.80 36.35 o 5 9 1 1643.13 1708.26 62.30 o 6 9 1 512.44 507.12 21.25 o 7 9 1 1494.80 1489.98 70.76 o 8 9 1 1672.24 1792.64 77.07 o 9 9 1 498.01 453.43 27.19 o 10 9 1 180.97 145.08 18.14 o 11 9 1 19.15 -6.75 11.22 o -10 10 1 656.49 595.94 48.83 o -9 10 1 763.33 707.31 44.48 o -8 10 1 2607.88 2439.22 130.22 o -7 10 1 870.06 838.63 43.69 o -6 10 1 364.48 353.78 25.33 o -5 10 1 174.45 172.21 15.28 o -4 10 1 1565.91 1526.95 49.84 o -3 10 1 9065.24 8970.98 263.39 o -2 10 1 111.94 133.26 5.44 o -1 10 1 1331.43 1309.19 68.59 o 0 10 1 1016.89 928.93 59.55 o 1 10 1 20.15 36.16 8.91 o 2 10 1 143.24 174.46 18.17 o 3 10 1 307.30 271.85 18.43 o 4 10 1 4031.21 4129.60 110.97 o 5 10 1 6777.53 6699.57 225.03 o 6 10 1 0.22 30.30 12.99 o 7 10 1 487.53 463.08 24.25 o 8 10 1 735.19 708.17 44.08 o 9 10 1 342.34 406.72 38.49 o 10 10 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