#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:05:17 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180957 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/37/2203737.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_2203737_Fobs loop_ _publ_author_name 'Hua, Hui' 'Huang, Guo-Sheng' 'Liang, Yong-Min' 'Wu, Xiao-Li' 'Ma, Yong-Xiang' 'Chen, Bao-Hua' _publ_section_title ; 1-Benzyl-3-(ferrocenylmethyl)imidazolium iodide ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m761 _journal_page_last m763 _journal_volume 60 _journal_year 2004 _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 92.110 _cell_angle_gamma 90.000 _cell_length_a 13.0860 _cell_length_b 11.0430 _cell_length_c 13.7290 _exptl_crystal_F_000 960.00 _reflns_d_resolution_high 0.8331 _cod_data_source_file cv63083sup2.hkl _cod_data_source_block 3 #BEGIN Tags that were not found in dictionaries: _shelx_title ' C:\XSCANS\Y1720 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 384.61 _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 4443.59 4756.78 34.55 o 4 0 0 35495.13 34442.98 135.83 o 6 0 0 43801.61 41109.31 185.41 o 8 0 0 3007.96 2917.62 59.31 o 10 0 0 3862.47 3880.70 80.51 o 12 0 0 6963.34 7130.50 123.87 o 14 0 0 527.90 602.21 56.28 o 1 1 0 10590.01 11205.55 45.17 o 2 1 0 3060.74 3007.70 29.24 o 3 1 0 377.69 397.81 16.19 o 4 1 0 1094.19 1332.11 28.91 o 5 1 0 1250.66 1251.48 31.73 o 6 1 0 2374.54 2555.62 48.73 o 7 1 0 2067.10 2011.21 47.97 o 8 1 0 317.71 291.26 30.25 o 9 1 0 117.33 97.76 30.24 o 10 1 0 811.74 832.65 46.45 o 11 1 0 560.16 591.74 45.73 o 12 1 0 160.50 169.50 37.98 o 13 1 0 1119.74 1097.39 64.76 o 14 1 0 384.27 372.82 53.46 o 15 1 0 63.50 73.14 42.19 o 0 2 0 458.99 586.29 14.09 o 1 2 0 12400.34 13210.96 63.52 o 2 2 0 57546.16 60849.71 1655.98 o 3 2 0 1056.52 1029.03 23.27 o 4 2 0 18965.88 17083.35 101.95 o 5 2 0 483.11 410.36 21.82 o 6 2 0 1723.53 1822.37 43.02 o 7 2 0 11.07 26.02 22.50 o 8 2 0 16144.57 16350.09 145.03 o 9 2 0 116.41 93.54 30.24 o 10 2 0 8377.04 8548.85 121.34 o 11 2 0 280.88 282.77 42.20 o 12 2 0 694.01 733.92 52.07 o 13 2 0 470.41 462.20 54.17 o 14 2 0 1256.90 1441.66 71.80 o 15 2 0 0.26 -22.50 43.60 o 1 3 0 2560.10 2760.77 35.42 o 2 3 0 1365.31 1472.88 28.23 o 3 3 0 356.55 377.94 17.59 o 4 3 0 39.04 38.68 14.07 o 5 3 0 2980.59 3026.28 50.19 o 6 3 0 926.44 876.77 33.10 o 7 3 0 6850.73 6345.76 86.61 o 8 3 0 2454.61 2461.07 62.07 o 9 3 0 0.38 -15.47 27.43 o 10 3 0 20.52 31.65 31.65 o 11 3 0 226.19 198.35 42.20 o 12 3 0 484.56 507.24 49.95 o 13 3 0 1334.05 1348.19 73.92 o 14 3 0 303.10 446.65 54.86 o 15 3 0 4.92 -13.36 45.71 o 0 4 0 41794.86 42987.96 159.57 o 1 4 0 2832.02 3223.99 43.87 o 2 4 0 11239.94 11889.48 85.63 o 3 4 0 5265.22 5549.02 62.51 o 4 4 0 4622.36 4654.48 61.67 o 5 4 0 51.54 70.33 18.99 o 6 4 0 42812.50 41241.88 210.09 o 7 4 0 3597.56 3523.99 69.24 o 8 4 0 1799.83 1649.04 53.56 o 9 4 0 2137.96 1924.96 62.73 o 10 4 0 1635.02 1548.22 61.99 o 11 4 0 1893.82 1871.07 71.15 o 12 4 0 3868.90 3921.82 103.73 o 13 4 0 91.06 125.18 42.90 o 14 4 0 307.99 289.79 52.05 o 1 5 0 2041.24 2062.34 42.35 o 2 5 0 146.43 120.28 18.99 o 3 5 0 396.13 509.46 25.33 o 4 5 0 489.97 467.99 27.45 o 5 5 0 2877.13 2714.10 55.78 o 6 5 0 4.35 5.63 23.21 o 7 5 0 979.84 1013.12 43.65 o 8 5 0 20.58 46.41 28.13 o 9 5 0 652.29 655.84 44.33 o 10 5 0 6.68 2.81 31.64 o 11 5 0 101.38 110.41 39.38 o 12 5 0 158.22 159.65 45.72 o 13 5 0 77.04 64.00 42.20 o 14 5 0 78.47 20.39 48.52 o 0 6 0 75.28 75.25 19.69 o 1 6 0 16773.92 17570.63 128.32 o 2 6 0 9794.08 10333.88 100.58 o 3 6 0 1535.76 1668.83 43.69 o 4 6 0 10894.86 11258.77 111.30 o 5 6 0 8365.90 8304.34 101.62 o 6 6 0 306.35 325.71 31.66 o 7 6 0 3459.16 3328.40 73.42 o 8 6 0 3072.78 3073.01 74.78 o 9 6 0 875.81 749.57 47.86 o 10 6 0 1003.98 996.67 56.31 o 11 6 0 808.09 864.16 57.70 o 12 6 0 8.82 3.52 40.08 o 13 6 0 454.03 545.89 56.28 o 1 7 0 1007.19 1056.22 40.14 o 2 7 0 574.91 530.62 33.78 o 3 7 0 294.21 355.25 30.95 o 4 7 0 134.79 116.05 27.43 o 5 7 0 133.23 102.68 30.24 o 6 7 0 208.07 194.13 32.36 o 7 7 0 1566.71 1627.75 57.76 o 8 7 0 921.24 884.03 53.49 o 9 7 0 64.65 81.58 36.57 o 10 7 0 5.16 4.92 37.97 o 11 7 0 4.73 17.58 36.57 o 12 7 0 41.14 -4.92 44.30 o 13 7 0 478.03 519.86 61.91 o 0 8 0 7300.42 7573.36 102.12 o 1 8 0 2480.50 2557.19 63.47 o 2 8 0 230.58 218.76 31.65 o 3 8 0 10300.00 10643.28 124.47 o 4 8 0 750.80 705.90 45.04 o 5 8 0 1827.99 1891.73 61.30 o 6 8 0 4313.10 4362.46 90.40 o 7 8 0 2293.98 2262.27 72.59 o 8 8 0 596.61 635.35 49.96 o 9 8 0 2407.22 2303.64 81.74 o 10 8 0 44.93 64.70 40.79 o 11 8 0 143.15 165.98 43.60 o 12 8 0 851.54 911.96 72.48 o 1 9 0 177.77 211.00 35.17 o 2 9 0 39.03 52.74 30.24 o 3 9 0 1.94 18.28 28.13 o 4 9 0 139.58 168.79 35.17 o 5 9 0 205.75 208.19 39.39 o 6 9 0 106.48 79.47 37.27 o 7 9 0 10.13 4.22 37.27 o 8 9 0 585.07 621.95 54.88 o 9 9 0 171.96 229.28 45.72 o 10 9 0 543.55 498.09 55.58 o 11 9 0 371.46 378.44 59.09 o 0 10 0 49.23 62.59 30.94 o 1 10 0 2887.41 3095.57 83.21 o 2 10 0 457.84 544.52 48.54 o 3 10 0 987.22 950.91 54.90 o 4 10 0 618.52 693.06 49.96 o 5 10 0 3842.63 3813.81 95.96 o 6 10 0 92.34 97.05 37.98 o 7 10 0 2337.43 2466.77 85.96 o 8 10 0 113.82 111.12 46.42 o 9 10 0 217.54 114.64 45.01 o 10 10 0 134.04 150.50 47.82 o 1 11 0 87.27 112.52 39.38 o 2 11 0 427.74 375.66 49.24 o 3 11 0 1.01 -0.70 35.86 o 4 11 0 232.00 260.94 44.31 o 5 11 0 23.04 11.95 45.01 o 6 11 0 1.51 7.03 40.79 o 7 11 0 21.33 54.85 40.79 o 8 11 0 228.14 206.08 49.94 o 0 12 0 65.85 109.71 44.30 o 1 12 0 548.90 702.12 55.58 o 2 12 0 13.41 23.91 41.49 o 3 12 0 1987.45 2098.91 85.93 o 4 12 0 132.01 154.72 42.90 o 5 12 0 515.77 490.34 55.58 o 6 12 0 65.06 87.20 42.90 o 1 13 0 22.07 -9.85 42.19 o 2 13 0 296.09 302.45 54.86 o 3 13 0 63.96 110.41 47.12 o -15 0 1 2104.64 2360.34 92.98 o -13 0 1 80.63 85.09 41.49 o -11 0 1 484.15 446.06 39.40 o -9 0 1 4304.02 4020.17 77.05 o -7 0 1 942.63 921.85 35.92 o -5 0 1 3252.50 3223.88 47.44 o -3 0 1 2889.97 2996.25 35.51 o -1 0 1 2035.82 2312.57 20.00 o 1 0 1 674.42 615.63 11.31 o 3 0 1 10799.17 11475.54 65.55 o 5 0 1 742.03 810.66 26.06 o 7 0 1 673.31 688.45 30.27 o 9 0 1 424.90 384.15 32.36 o 11 0 1 96.84 79.47 33.05 o 13 0 1 807.29 774.79 57.70 o 15 0 1 589.73 673.99 63.32 o -15 1 1 543.79 582.51 64.02 o -14 1 1 83.61 60.48 42.90 o -13 1 1 843.67 844.48 59.82 o -12 1 1 94.75 124.48 37.27 o -11 1 1 1339.29 1330.17 57.04 o -10 1 1 2886.15 2970.64 74.07 o -9 1 1 7311.32 7434.76 103.58 o -8 1 1 990.20 954.13 41.55 o -7 1 1 6689.12 6849.35 85.24 o -6 1 1 138.85 130.83 18.99 o -5 1 1 17229.46 18146.10 113.56 o -4 1 1 1135.04 1085.35 27.50 o -3 1 1 4184.50 4495.98 44.18 o -2 1 1 9668.32 9633.88 54.90 o -1 1 1 15096.84 14011.90 56.51 o 0 1 1 1438.83 1566.35 76.00 o 1 1 1 6872.20 7266.32 40.19 o 2 1 1 27882.90 27252.02 94.57 o 3 1 1 71426.67 77227.77 840.28 o 4 1 1 432.33 479.41 19.01 o 5 1 1 18211.70 17445.80 112.27 o 6 1 1 12.37 -7.03 22.50 o 7 1 1 13277.04 13126.42 115.47 o 8 1 1 8389.97 8297.58 98.84 o 9 1 1 5480.53 5419.94 87.77 o 10 1 1 335.02 308.12 35.17 o 11 1 1 2637.04 2553.79 75.44 o 12 1 1 160.80 94.95 37.28 o 13 1 1 2710.80 2455.08 87.40 o 14 1 1 1016.37 975.47 65.45 o 15 1 1 619.26 626.86 63.32 o -15 2 1 0.05 11.95 47.12 o -14 2 1 114.34 110.41 50.64 o -13 2 1 451.97 501.59 48.54 o -12 2 1 198.91 191.31 42.20 o -11 2 1 2286.76 2355.49 74.71 o -10 2 1 183.27 165.99 37.98 o -9 2 1 204.11 262.36 33.06 o -8 2 1 1363.29 1477.98 48.61 o -7 2 1 1957.11 1791.30 52.19 o -6 2 1 94.73 92.14 21.10 o -5 2 1 10564.88 10379.49 88.96 o -4 2 1 2332.38 2325.17 39.59 o -3 2 1 12702.22 11997.48 76.37 o -2 2 1 1011.87 999.10 21.87 o -1 2 1 7.30 58.37 9.14 o 0 2 1 1989.65 1998.36 21.27 o 1 2 1 24668.26 26093.43 95.97 o 2 2 1 1726.17 1835.87 27.58 o 3 2 1 1663.64 2014.59 31.79 o 4 2 1 1017.18 1010.02 26.78 o 5 2 1 1228.17 1135.54 31.72 o 6 2 1 693.37 759.64 33.09 o 7 2 1 7695.76 8239.10 95.99 o 8 2 1 58.09 82.99 27.43 o 9 2 1 972.36 951.83 45.06 o 10 2 1 170.72 172.32 36.57 o 11 2 1 274.65 326.38 40.09 o 12 2 1 76.54 81.58 38.68 o 13 2 1 361.59 316.55 47.83 o 14 2 1 36.85 23.91 41.49 o 15 2 1 259.59 251.10 50.64 o -15 3 1 126.78 123.07 53.45 o -14 3 1 592.93 565.65 61.21 o -13 3 1 1075.03 1158.55 67.57 o -12 3 1 79.01 94.24 40.09 o -11 3 1 506.57 599.43 48.55 o -10 3 1 3.14 78.76 34.46 o -9 3 1 1980.62 2053.10 61.32 o -8 3 1 9256.12 9097.94 111.68 o -7 3 1 18524.76 17696.10 142.77 o -6 3 1 6300.66 5720.99 76.69 o -5 3 1 3240.60 2766.57 50.21 o -4 3 1 178.41 194.86 17.59 o -3 3 1 47522.26 45847.56 168.33 o -2 3 1 11427.38 12004.58 77.43 o -1 3 1 22518.67 23225.18 103.78 o 0 3 1 9976.16 10578.06 60.77 o 1 3 1 25699.22 27068.62 112.85 o 2 3 1 2302.97 2489.15 36.07 o 3 3 1 6379.81 6538.66 61.34 o 4 3 1 8745.59 9024.02 78.68 o 5 3 1 13278.02 13056.19 102.14 o 6 3 1 8447.42 7944.38 87.61 o 7 3 1 3522.66 3278.72 64.30 o 8 3 1 1566.31 1534.59 52.84 o 9 3 1 3830.62 3932.50 79.10 o 10 3 1 1199.72 1156.83 54.92 o 11 3 1 4314.58 4606.90 101.69 o 12 3 1 905.90 906.48 57.71 o 13 3 1 785.22 826.83 59.11 o 14 3 1 122.57 98.46 47.12 o 15 3 1 546.02 613.46 60.50 o -14 4 1 0.92 -1.41 45.71 o -13 4 1 348.71 338.34 52.05 o -12 4 1 589.87 529.80 52.77 o -11 4 1 3.35 22.50 35.86 o -10 4 1 352.12 341.18 40.10 o -9 4 1 3859.15 3528.03 79.80 o -8 4 1 36.07 57.67 28.83 o -7 4 1 120.27 99.87 28.13 o -6 4 1 3631.59 3389.30 64.32 o -5 4 1 19.02 28.83 18.28 o -4 4 1 1199.57 1212.04 34.53 o -3 4 1 9038.71 9014.88 80.11 o -2 4 1 7.63 10.55 13.36 o -1 4 1 1897.87 2042.83 36.72 o 0 4 1 2227.72 2297.73 26.73 o 1 4 1 602.63 649.92 22.53 o 2 4 1 145.80 161.08 16.18 o 3 4 1 2021.42 2030.18 40.24 o 4 4 1 408.21 422.23 23.93 o 5 4 1 673.14 740.56 31.68 o 6 4 1 2664.54 2554.50 55.76 o 7 4 1 3228.73 2953.04 64.26 o 8 4 1 391.94 385.54 33.77 o 9 4 1 1923.74 1829.35 59.90 o 10 4 1 163.01 167.39 35.17 o 11 4 1 336.17 275.75 42.21 o 12 4 1 49.99 113.93 40.08 o 13 4 1 95.95 91.43 44.31 o 14 4 1 64.22 72.43 47.12 o -14 5 1 103.50 89.32 49.93 o -13 5 1 241.29 218.74 49.23 o -12 5 1 251.19 328.47 47.13 o -11 5 1 1377.69 1299.05 64.78 o -10 5 1 1229.26 1185.62 56.32 o -9 5 1 2253.99 2118.09 65.55 o -8 5 1 299.29 284.19 35.17 o -7 5 1 312.27 291.24 31.66 o -6 5 1 2547.60 2556.16 57.85 o -5 5 1 3652.22 3547.49 63.61 o -4 5 1 14997.07 14780.23 118.64 o -3 5 1 10903.00 11086.92 98.03 o -2 5 1 381.72 350.43 25.33 o -1 5 1 4477.08 4802.89 60.96 o 0 5 1 2116.42 2235.55 35.29 o 1 5 1 18401.34 19063.34 121.22 o 2 5 1 16682.79 16757.01 116.41 o 3 5 1 4265.50 4576.83 63.72 o 4 5 1 3825.54 3948.63 62.95 o 5 5 1 3750.74 4003.11 66.45 o 6 5 1 371.75 329.26 30.25 o 7 5 1 7981.66 7984.80 104.35 o 8 5 1 7000.98 6687.51 102.05 o 9 5 1 3875.89 3855.57 84.02 o 10 5 1 759.23 696.69 48.56 o 11 5 1 918.31 933.24 57.71 o 12 5 1 149.03 154.73 42.20 o 13 5 1 745.45 776.11 61.22 o 14 5 1 2004.27 1920.62 92.26 o -13 6 1 338.58 368.58 50.64 o -12 6 1 1.72 -16.17 39.38 o -11 6 1 358.45 443.87 45.72 o -10 6 1 761.58 826.15 52.78 o -9 6 1 564.03 515.74 45.03 o -8 6 1 846.39 829.82 47.86 o -7 6 1 298.64 280.68 33.77 o -6 6 1 0.08 -5.63 25.32 o -5 6 1 3072.64 2893.63 66.36 o -4 6 1 812.33 806.76 35.90 o -3 6 1 223.22 339.06 26.03 o -2 6 1 2279.87 2376.34 51.51 o -1 6 1 709.58 708.19 32.38 o 0 6 1 29.64 38.31 13.67 o 1 6 1 3170.71 3165.40 57.94 o 2 6 1 686.83 670.84 30.97 o 3 6 1 31.80 49.23 21.10 o 4 6 1 2229.59 2280.94 54.31 o 5 6 1 412.35 424.96 32.36 o 6 6 1 1568.44 1554.86 52.13 o 7 6 1 516.63 517.16 37.29 o 8 6 1 1.69 -11.25 29.54 o 9 6 1 9.75 7.03 31.64 o 10 6 1 46.94 23.21 37.27 o 11 6 1 39.93 31.65 38.68 o 12 6 1 350.22 374.92 52.05 o 13 6 1 166.97 177.94 52.04 o -13 7 1 1168.62 1133.89 75.31 o -12 7 1 434.51 426.30 55.57 o -11 7 1 204.31 255.31 45.72 o -10 7 1 506.95 466.44 49.25 o -9 7 1 42.60 3.52 32.35 o -8 7 1 2638.48 2442.20 74.03 o -7 7 1 3674.04 3640.87 82.59 o -6 7 1 2757.56 2654.81 69.12 o -5 7 1 260.03 308.80 33.06 o -4 7 1 939.19 932.80 42.24 o -3 7 1 1289.94 1216.40 45.08 o -2 7 1 7467.22 7863.01 96.55 o -1 7 1 14925.35 15479.29 133.32 o 0 7 1 9578.08 9773.40 96.83 o 1 7 1 4.15 13.36 23.91 o 2 7 1 424.33 512.92 33.77 o 3 7 1 1079.42 1161.15 43.66 o 4 7 1 9658.94 9725.08 115.22 o 5 7 1 4583.24 4697.86 83.41 o 6 7 1 5919.22 6072.06 98.37 o 7 7 1 123.32 145.58 32.35 o 8 7 1 472.91 377.10 42.21 o 9 7 1 611.69 655.06 49.25 o 10 7 1 2136.20 2068.50 76.79 o 11 7 1 1606.38 1645.61 75.34 o 12 7 1 1640.85 1606.12 78.86 o 13 7 1 13.94 18.28 45.01 o -12 8 1 884.04 991.50 70.37 o -11 8 1 13.62 14.06 39.38 o -10 8 1 132.28 110.42 42.90 o -9 8 1 188.48 218.03 43.61 o -8 8 1 109.33 99.16 36.57 o -7 8 1 261.77 248.30 39.39 o -6 8 1 2447.65 2336.85 72.61 o -5 8 1 94.02 71.03 30.94 o -4 8 1 388.37 330.65 35.88 o -3 8 1 495.51 493.93 40.11 o -2 8 1 8.00 11.25 28.83 o -1 8 1 183.38 209.60 30.24 o 0 8 1 2187.40 2267.02 64.86 o 1 8 1 243.85 277.14 30.95 o 2 8 1 120.58 111.12 30.24 o 3 8 1 1495.29 1479.20 53.53 o 4 8 1 26.15 21.10 30.24 o 5 8 1 0.49 -9.14 29.54 o 6 8 1 1014.80 1038.29 51.39 o 7 8 1 0.81 42.90 35.16 o 8 8 1 12.30 16.88 34.46 o 9 8 1 425.87 445.30 51.35 o 10 8 1 75.42 85.09 41.49 o 11 8 1 172.84 176.53 46.42 o 12 8 1 204.56 206.07 52.05 o -11 9 1 159.46 197.63 47.82 o -10 9 1 981.53 1063.39 66.15 o -9 9 1 329.06 376.32 49.94 o -8 9 1 177.57 197.63 40.79 o -7 9 1 378.83 375.64 47.13 o -6 9 1 1443.68 1502.66 61.97 o -5 9 1 1175.92 1197.51 57.02 o -4 9 1 4465.18 4482.89 93.23 o -3 9 1 295.16 302.47 38.69 o -2 9 1 3585.32 3628.53 82.58 o -1 9 1 38.72 32.35 32.35 o 0 9 1 3325.47 3348.24 54.14 o 1 9 1 571.62 591.05 44.33 o 2 9 1 6089.44 6491.52 104.72 o 3 9 1 375.79 353.15 40.10 o 4 9 1 766.11 658.70 45.74 o 5 9 1 18.37 32.35 33.75 o 6 9 1 1325.39 1349.01 61.96 o 7 9 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