#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/36/2203653.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_2203653_Fobs loop_ _publ_author_name 'Li, Dong-Hong' 'Hao, Jun-Sheng' 'Tong, Hong-Bo' 'Huang, Shu-Ping' 'Zhang, Yong-Bin' 'Xia, Chi-Zhong' _publ_section_title ; 3-(4-Methoxyphenyl)-1,2-dimethyl-4,5-dihydroimidazolium iodide ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o855 _journal_page_last o856 _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 110.014 _cell_angle_gamma 90.000 _cell_length_a 11.4580 _cell_length_b 7.5134 _cell_length_c 16.3067 _exptl_crystal_F_000 656.00 _reflns_d_resolution_high 0.8407 _[local]_cod_data_source_file ob6363Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' hs0464p in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 261.16 _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 1279.94 1522.29 17.62 o 4 0 0 27.70 29.61 5.09 o 6 0 0 16805.22 16912.63 102.48 o 8 0 0 4180.66 4260.74 60.37 o 10 0 0 582.42 474.73 47.54 o 12 0 0 1038.37 1044.54 78.78 o 1 1 0 33.19 20.27 3.09 o 2 1 0 7405.24 7646.38 56.77 o 3 1 0 15853.05 16130.22 67.64 o 4 1 0 4063.89 4037.20 28.29 o 5 1 0 2821.44 2771.57 34.60 o 6 1 0 1030.69 1002.24 19.26 o 7 1 0 160.30 158.75 8.69 o 8 1 0 985.40 978.34 27.47 o 9 1 0 2839.83 2876.63 49.46 o 10 1 0 1329.10 1338.50 42.72 o 11 1 0 1050.60 993.84 51.36 o 12 1 0 135.10 152.09 26.88 o 0 2 0 2829.71 3047.37 46.86 o 1 2 0 68206.70 70054.90 399.00 o 2 2 0 4.31 10.19 4.32 o 3 2 0 13.14 12.03 4.14 o 4 2 0 295.52 255.71 13.35 o 5 2 0 7417.14 7431.41 132.36 o 6 2 0 88.54 80.19 8.65 o 7 2 0 7632.06 7386.69 237.35 o 8 2 0 206.11 176.80 14.45 o 9 2 0 1751.47 1749.93 40.08 o 10 2 0 1.19 5.64 7.27 o 11 2 0 95.29 107.43 17.11 o 12 2 0 24.21 23.63 15.17 o 1 3 0 5776.64 6098.73 48.43 o 2 3 0 5948.57 5961.77 48.56 o 3 3 0 1279.92 1148.64 17.04 o 4 3 0 6632.30 6386.77 79.95 o 5 3 0 2171.17 2104.55 49.70 o 6 3 0 320.48 311.14 18.42 o 7 3 0 43.97 62.31 9.98 o 8 3 0 1374.87 1335.52 34.73 o 9 3 0 349.23 368.69 20.40 o 10 3 0 3070.80 3253.80 64.50 o 11 3 0 556.97 591.10 32.97 o 12 3 0 146.69 139.10 20.60 o 0 4 0 20958.87 20982.53 174.54 o 1 4 0 1208.15 1277.81 25.99 o 2 4 0 4643.05 4587.81 70.29 o 3 4 0 46.60 46.96 10.87 o 4 4 0 1220.38 1262.46 39.86 o 5 4 0 350.17 325.68 22.30 o 6 4 0 5591.22 5414.72 90.73 o 7 4 0 314.10 251.70 24.25 o 8 4 0 1914.95 1886.02 104.93 o 9 4 0 70.92 76.43 14.40 o 10 4 0 105.08 109.98 17.78 o 11 4 0 32.42 26.04 18.00 o 1 5 0 897.53 825.42 23.87 o 2 5 0 1319.18 1278.29 62.82 o 3 5 0 5740.86 5459.84 129.72 o 4 5 0 802.76 758.78 35.32 o 5 5 0 1069.26 994.54 40.79 o 6 5 0 18.21 22.66 11.10 o 7 5 0 0.53 -5.17 7.43 o 8 5 0 30.77 41.30 12.18 o 9 5 0 2317.65 2491.16 61.93 o 10 5 0 221.83 277.95 25.60 o 0 6 0 742.98 777.63 43.47 o 1 6 0 3441.43 3085.72 300.53 o 2 6 0 471.97 446.30 45.84 o 3 6 0 30.69 32.26 12.01 o 4 6 0 85.11 83.18 16.08 o 5 6 0 1465.66 1405.95 64.86 o 6 6 0 211.81 218.63 24.96 o 7 6 0 1344.74 1289.87 52.99 o 8 6 0 224.34 200.97 26.57 o 9 6 0 261.53 273.02 25.50 o 1 7 0 4.11 3.64 7.83 o 2 7 0 1502.96 1595.37 61.12 o 3 7 0 500.36 477.76 30.97 o 4 7 0 1586.78 1636.46 57.87 o 5 7 0 23.64 28.43 13.90 o 6 7 0 196.41 167.73 24.25 o 7 7 0 11.46 21.05 13.63 o 0 8 0 1424.89 1398.38 82.18 o 1 8 0 416.11 443.14 34.62 o 2 8 0 98.96 120.21 30.56 o 3 8 0 29.73 33.51 13.90 o 4 8 0 39.17 62.91 17.41 o 5 8 0 13.32 18.29 13.53 o -13 0 1 504.62 499.86 57.05 o -11 0 1 2616.87 2690.82 113.42 o -9 0 1 3080.52 3061.93 54.99 o -7 0 1 3546.01 3770.57 67.58 o -5 0 1 9019.39 9071.56 68.70 o -3 0 1 22491.81 23924.46 91.77 o -1 0 1 955.42 965.12 14.89 o 1 0 1 1314.75 1502.29 18.34 o 3 0 1 42868.11 44955.27 350.10 o 5 0 1 4852.44 5531.40 52.38 o 7 0 1 4265.62 4288.83 64.70 o 9 0 1 5660.33 5431.89 149.41 o 11 0 1 649.04 694.78 63.16 o -12 1 1 42.97 43.84 17.48 o -11 1 1 96.06 106.55 21.59 o -10 1 1 2.64 14.86 8.28 o -9 1 1 1354.03 1290.04 56.11 o -8 1 1 3160.06 3082.84 45.21 o -7 1 1 3102.83 3046.96 33.72 o -6 1 1 6047.63 6170.98 44.25 o -5 1 1 3156.92 3272.41 35.85 o -4 1 1 344.40 359.85 8.94 o -3 1 1 8415.04 8653.34 82.11 o -2 1 1 12012.21 12178.50 65.20 o -1 1 1 3869.66 4117.63 50.93 o 0 1 1 4561.81 5263.25 69.95 o 1 1 1 1969.77 2136.37 23.37 o 2 1 1 4149.96 4391.96 39.05 o 3 1 1 2649.10 2716.01 25.78 o 4 1 1 12141.72 12541.94 86.45 o 5 1 1 8019.49 8033.88 44.25 o 6 1 1 3370.05 3232.77 38.72 o 7 1 1 1832.21 1768.08 37.85 o 8 1 1 1257.88 1262.78 30.98 o 9 1 1 0.86 1.64 7.25 o 10 1 1 114.81 143.04 24.00 o 11 1 1 707.74 696.18 44.65 o 12 1 1 802.71 805.71 50.53 o -12 2 1 1058.92 1066.76 103.91 o -11 2 1 12.18 17.90 9.15 o -10 2 1 3162.54 3138.66 55.94 o -9 2 1 125.49 122.61 13.75 o -8 2 1 90.23 102.10 15.31 o -7 2 1 32.33 25.94 7.15 o -6 2 1 7641.96 8158.98 95.66 o -5 2 1 188.42 190.04 16.33 o -4 2 1 16485.79 16365.31 72.16 o -3 2 1 169.33 167.78 6.94 o -2 2 1 3072.52 3163.90 42.19 o -1 2 1 909.26 864.27 17.95 o 0 2 1 861.83 1022.74 19.67 o 1 2 1 4187.01 4381.41 98.48 o 2 2 1 26834.97 28633.80 324.30 o 3 2 1 0.78 11.67 4.39 o 4 2 1 13394.60 13957.15 156.83 o 5 2 1 1154.63 1285.04 20.28 o 6 2 1 19.38 34.71 6.74 o 7 2 1 152.46 137.47 12.25 o 8 2 1 6319.10 6068.52 76.45 o 9 2 1 16.80 14.66 7.62 o 10 2 1 1526.69 1516.55 47.87 o 11 2 1 10.22 23.24 9.65 o 12 2 1 131.37 134.78 27.36 o -12 3 1 101.16 124.23 19.61 o -11 3 1 14.71 26.28 9.22 o -10 3 1 144.18 154.11 16.29 o -9 3 1 511.88 468.24 22.48 o -8 3 1 1722.34 1712.82 81.16 o -7 3 1 4312.01 4158.02 56.44 o -6 3 1 795.21 762.89 31.58 o -5 3 1 919.87 903.21 31.87 o -4 3 1 6.59 11.29 6.47 o -3 3 1 5021.92 5085.88 92.61 o -2 3 1 8293.31 8406.34 56.52 o -1 3 1 13272.08 13553.97 101.19 o 0 3 1 1026.44 935.23 22.81 o 1 3 1 6217.52 6474.18 51.01 o 2 3 1 0.89 13.03 4.07 o 3 3 1 601.17 605.88 43.81 o 4 3 1 4498.28 4373.43 68.19 o 5 3 1 5813.50 5557.12 81.58 o 6 3 1 2396.36 2204.85 74.99 o 7 3 1 2409.35 2393.25 48.31 o 8 3 1 315.42 296.14 27.54 o 9 3 1 233.44 223.71 18.02 o 10 3 1 670.37 673.46 33.84 o 11 3 1 343.04 351.49 27.54 o -11 4 1 725.23 853.52 42.11 o -10 4 1 46.43 52.05 13.18 o -9 4 1 1795.10 1856.04 50.62 o -8 4 1 6.50 14.96 8.53 o -7 4 1 1260.82 1188.66 36.31 o -6 4 1 679.23 581.36 40.75 o -5 4 1 9421.22 9696.77 112.18 o -4 4 1 4.59 8.08 6.67 o -3 4 1 4734.09 4552.05 134.81 o -2 4 1 254.23 218.98 15.60 o -1 4 1 256.60 252.69 14.59 o 0 4 1 144.20 135.24 11.70 o 1 4 1 4101.11 3940.78 47.20 o 2 4 1 903.16 874.52 29.54 o 3 4 1 13893.08 14369.31 129.14 o 4 4 1 867.65 884.87 98.48 o 5 4 1 1196.39 1124.69 40.58 o 6 4 1 5.89 9.54 9.09 o 7 4 1 1886.86 2050.37 86.93 o 8 4 1 83.85 66.79 13.18 o 9 4 1 1652.84 1714.40 50.10 o 10 4 1 66.38 83.13 15.95 o 11 4 1 369.95 369.33 34.33 o -10 5 1 217.46 228.09 23.37 o -9 5 1 334.76 343.39 27.85 o -8 5 1 894.85 848.53 34.80 o -7 5 1 665.38 697.10 37.22 o -6 5 1 2412.36 2325.86 62.77 o -5 5 1 0.64 0.78 8.31 o -4 5 1 433.49 350.43 28.86 o -3 5 1 1048.00 999.18 79.12 o -2 5 1 6084.70 6250.91 64.26 o -1 5 1 1972.55 1868.42 36.31 o 0 5 1 8344.69 8604.08 102.24 o 1 5 1 410.63 336.83 16.21 o 2 5 1 42.22 24.38 9.09 o 3 5 1 549.22 492.96 43.47 o 4 5 1 1785.96 1642.39 50.42 o 5 5 1 1562.91 1546.44 71.99 o 6 5 1 3157.35 3202.20 76.54 o 7 5 1 575.62 505.52 32.87 o 8 5 1 815.32 785.44 42.50 o 9 5 1 153.18 154.86 19.56 o 10 5 1 17.42 31.70 11.75 o -9 6 1 4.03 15.23 11.76 o -8 6 1 45.33 65.62 14.69 o -7 6 1 116.10 122.06 20.98 o -6 6 1 2128.23 2144.29 85.23 o -5 6 1 457.22 422.81 29.03 o -4 6 1 3816.45 3909.59 80.41 o -3 6 1 58.71 44.48 12.97 o -2 6 1 556.10 562.41 29.99 o -1 6 1 73.63 83.52 14.16 o 0 6 1 624.88 608.65 23.81 o 1 6 1 368.15 360.37 27.17 o 2 6 1 4651.68 4610.71 84.64 o 3 6 1 785.29 737.80 43.81 o 4 6 1 1907.37 1882.36 58.82 o 5 6 1 27.01 27.86 11.76 o 6 6 1 6.36 18.93 10.80 o 7 6 1 151.88 144.60 23.11 o 8 6 1 1236.77 1280.63 133.11 o 9 6 1 12.25 26.37 10.42 o -8 7 1 272.40 313.24 33.52 o -7 7 1 996.93 986.29 49.88 o -6 7 1 36.65 55.25 17.04 o -5 7 1 108.37 135.94 21.37 o -4 7 1 114.04 115.82 19.45 o -3 7 1 1036.97 1044.93 44.90 o -2 7 1 455.30 435.95 29.51 o -1 7 1 4063.54 4017.21 123.61 o 0 7 1 469.08 453.05 32.41 o 1 7 1 802.87 825.33 39.24 o 2 7 1 16.60 10.93 9.55 o 3 7 1 150.67 164.37 21.85 o 4 7 1 336.05 298.70 27.61 o 5 7 1 2204.62 2257.25 71.56 o 6 7 1 347.61 362.95 31.91 o 7 7 1 542.43 490.17 42.11 o -5 8 1 1005.73 1103.17 52.45 o -4 8 1 260.31 329.18 32.26 o -3 8 1 804.07 869.84 44.65 o -2 8 1 81.47 77.42 25.13 o -1 8 1 16.73 13.20 13.20 o 0 8 1 17.10 13.26 11.75 o 1 8 1 1177.76 1251.01 78.10 o 2 8 1 384.20 406.91 31.52 o 3 8 1 717.39 769.36 42.88 o 4 8 1 49.96 88.61 20.37 o 5 8 1 155.62 151.37 25.18 o -12 0 2 6.59 12.22 21.05 o -10 0 2 1500.72 1410.61 76.07 o -8 0 2 4128.90 4253.38 61.36 o -6 0 2 1562.75 1587.32 95.08 o -4 0 2 10385.74 10985.99 69.67 o -2 0 2 47945.81 49580.70 147.34 o 0 0 2 274.14 224.12 6.79 o 2 0 2 7705.26 7937.98 59.09 o 4 0 2 8440.02 8200.29 90.67 o 6 0 2 8102.54 8200.54 75.39 o 8 0 2 10.86 16.51 9.17 o 10 0 2 1878.21 1753.58 93.72 o 12 0 2 987.96 1020.77 81.50 o -13 1 2 552.34 633.15 43.22 o -12 1 2 880.21 933.02 49.66 o -11 1 2 816.81 823.66 34.29 o -10 1 2 1.75 4.29 6.81 o -9 1 2 229.77 227.97 13.76 o -8 1 2 509.41 494.41 23.04 o -7 1 2 2976.31 3018.40 34.04 o -6 1 2 6212.01 6400.95 45.61 o -5 1 2 10537.70 10585.50 101.90 o -4 1 2 5859.92 5915.88 35.97 o -3 1 2 2364.44 2283.95 21.36 o -2 1 2 2.17 7.05 2.09 o -1 1 2 524.83 551.36 11.12 o 0 1 2 21291.48 22976.01 323.62 o 1 1 2 37989.07 39795.13 116.11 o 2 1 2 20591.33 21910.68 76.39 o 3 1 2 6274.05 6432.72 139.57 o 4 1 2 2798.26 2935.72 33.60 o 5 1 2 14.67 29.10 3.68 o 6 1 2 1243.88 1118.68 20.92 o 7 1 2 2989.24 2927.59 44.03 o 8 1 2 2244.23 2185.60 50.06 o 9 1 2 1259.94 1236.20 45.01 o 10 1 2 513.89 453.83 35.24 o 11 1 2 60.95 44.44 21.73 o 12 1 2 44.21 74.53 22.02 o -12 2 2 15.87 19.06 10.03 o -11 2 2 664.84 628.26 27.08 o -10 2 2 105.23 114.89 13.99 o -9 2 2 1714.17 1639.29 38.35 o -8 2 2 79.06 76.59 10.69 o -7 2 2 6552.05 6755.06 66.96 o -6 2 2 17.81 19.25 4.56 o -5 2 2 1629.35 1636.82 22.83 o -4 2 2 4.85 17.40 7.59 o -3 2 2 11386.92 11873.70 104.59 o -2 2 2 1720.35 1797.03 23.35 o -1 2 2 29474.53 30749.71 125.69 o 0 2 2 9483.64 10087.62 130.06 o 1 2 2 8742.90 9300.19 81.50 o 2 2 2 321.30 303.51 7.23 o 3 2 2 2459.05 2141.18 35.55 o 4 2 2 738.28 723.09 23.05 o 5 2 2 11964.97 11748.80 98.26 o 6 2 2 57.50 49.43 9.69 o 7 2 2 1284.36 1261.51 30.79 o 8 2 2 15.97 23.09 7.37 o 9 2 2 475.40 459.20 26.37 o 10 2 2 182.37 175.46 20.17 o 11 2 2 1839.91 1895.54 74.67 o -12 3 2 834.24 900.81 78.10 o -11 3 2 264.11 311.36 26.01 o -10 3 2 330.15 349.83 20.89 o -9 3 2 76.86 67.39 11.88 o -8 3 2 1547.93 1499.64 40.71 o -7 3 2 743.18 740.78 27.01 o -6 3 2 2617.23 2400.15 165.03 o -5 3 2 4509.29 4558.59 60.44 o -4 3 2 11196.43 11568.23 120.42 o -3 3 2 1484.91 1512.39 28.63 o -2 3 2 78.49 82.30 6.81 o -1 3 2 4880.06 5261.45 111.04 o 0 3 2 4615.32 4538.91 45.14 o 1 3 2 10255.14 10470.92 67.53 o 2 3 2 15304.43 16136.32 225.82 o 3 3 2 4330.90 4415.05 104.59 o 4 3 2 723.76 677.60 24.20 o 5 3 2 9.46 7.62 5.72 o 6 3 2 1318.49 1231.30 36.55 o 7 3 2 1995.91 1948.00 51.91 o 8 3 2 2163.64 2212.10 45.55 o 9 3 2 1136.15 1096.74 46.56 o 10 3 2 336.09 299.43 25.28 o 11 3 2 8.98 18.25 10.40 o -11 4 2 38.17 33.82 15.12 o -10 4 2 900.41 908.65 37.56 o -9 4 2 356.01 336.70 22.61 o -8 4 2 3294.74 3323.18 63.17 o -7 4 2 27.11 29.97 8.74 o -6 4 2 1133.72 1212.92 34.64 o -5 4 2 119.74 145.73 16.52 o -4 4 2 2305.35 2358.86 52.11 o -3 4 2 1078.30 1065.64 23.86 o -2 4 2 11782.58 11830.46 103.84 o -1 4 2 189.70 183.80 13.15 o 0 4 2 3035.57 3102.04 42.72 o 1 4 2 585.33 599.79 47.20 o 2 4 2 2535.93 2479.56 88.97 o 3 4 2 236.57 222.03 17.75 o 4 4 2 5665.03 5287.74 176.24 o 5 4 2 409.05 368.24 24.92 o 6 4 2 3088.79 2944.11 84.56 o 7 4 2 57.52 47.63 14.31 o 8 4 2 9.88 12.81 8.64 o 9 4 2 327.96 322.23 21.36 o 10 4 2 1004.66 1085.47 45.27 o -11 5 2 605.49 641.87 43.19 o -10 5 2 58.86 77.06 19.93 o -9 5 2 34.82 20.09 9.92 o -8 5 2 28.58 26.49 10.48 o -7 5 2 960.55 902.98 33.91 o -6 5 2 1094.63 1109.74 57.05 o -5 5 2 3721.17 3744.70 75.44 o -4 5 2 890.15 851.90 41.43 o -3 5 2 2703.26 2509.30 112.40 o -2 5 2 30.33 37.69 7.34 o -1 5 2 1934.92 1883.98 65.20 o 0 5 2 2718.58 2786.14 45.49 o 1 5 2 3708.95 3752.94 90.67 o 2 5 2 1582.49 1453.31 45.23 o 3 5 2 4301.77 4260.31 79.20 o 4 5 2 361.63 340.41 25.21 o 5 5 2 79.65 85.16 16.52 o 6 5 2 557.06 531.42 62.48 o 7 5 2 1633.67 1648.22 59.06 o 8 5 2 696.09 726.70 42.25 o 9 5 2 823.44 889.58 38.57 o 10 5 2 354.87 400.02 28.20 o -9 6 2 1034.34 1111.40 54.72 o -8 6 2 302.36 284.69 30.97 o -7 6 2 1471.91 1598.40 65.54 o -6 6 2 14.87 11.25 10.25 o -5 6 2 12.10 17.32 10.57 o -4 6 2 546.32 530.37 30.91 o -3 6 2 2806.92 2837.37 135.83 o -2 6 2 174.31 194.53 25.81 o -1 6 2 4598.53 4577.29 64.86 o 0 6 2 5.52 10.70 8.29 o 1 6 2 3.40 18.32 9.36 o 2 6 2 284.39 283.16 23.40 o 3 6 2 1881.85 1793.57 141.94 o 4 6 2 272.12 250.05 24.96 o 5 6 2 2640.72 2563.94 159.60 o 6 6 2 429.65 402.54 31.17 o 7 6 2 290.01 292.04 30.74 o 8 6 2 55.51 67.92 19.21 o -8 7 2 187.83 163.65 26.83 o -7 7 2 85.98 78.10 29.88 o -6 7 2 802.97 899.00 45.07 o -5 7 2 281.49 316.55 27.05 o -4 7 2 2113.12 2238.74 66.00 o -3 7 2 72.54 69.16 15.56 o -2 7 2 17.87 24.09 10.80 o -1 7 2 0.40 -2.51 8.60 o 0 7 2 844.03 899.88 63.16 o 1 7 2 645.73 579.28 33.93 o 2 7 2 2905.42 2911.82 93.72 o 3 7 2 71.36 76.42 21.05 o 4 7 2 261.71 231.79 26.41 o 5 7 2 9.76 17.85 12.46 o 6 7 2 234.76 306.45 57.39 o 7 7 2 198.52 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