#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:04:45 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180955 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/35/2203511.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_2203511_Fobs loop_ _publ_author_name 'Liu, Qing-Xiang' 'Song, Hai-bin' 'Xu, Feng-bo' 'Li, Qing-shan' 'Zhang, Zheng-zhi' _publ_section_title ; The photodimer of 1-(anthracen-9-ylmethyl)-3-ethylimidazolium iodide ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o674 _journal_page_last o675 _journal_volume 60 _journal_year 2004 _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 106.404 _cell_angle_gamma 90.000 _cell_length_a 7.6963 _cell_length_b 21.2301 _cell_length_c 11.0047 _exptl_crystal_F_000 824.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file wn62162sup2.hkl _cod_data_source_block 2 #BEGIN Tags that were not found in dictionaries: _shelx_title ' 021114G in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 229.50 _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 0 513.18 521.51 31.23 o 3 0 0 5039.81 4741.88 92.61 o 4 0 0 369.25 396.36 40.28 o 5 0 0 8644.20 8079.45 153.41 o 6 0 0 218.06 182.91 37.70 o 7 0 0 652.24 639.31 58.20 o 8 0 0 423.74 471.53 64.70 o 1 1 0 3759.88 4042.04 72.46 o 2 1 0 30457.88 29478.20 773.54 o 3 1 0 2695.17 2556.16 38.19 o 4 1 0 6307.86 6020.92 81.60 o 5 1 0 330.47 280.54 15.98 o 6 1 0 391.35 443.58 35.06 o 7 1 0 295.09 248.27 34.72 o 8 1 0 32.93 57.04 35.44 o 1 2 0 159.50 157.63 5.36 o 2 2 0 36581.89 37079.72 437.19 o 3 2 0 13336.31 13247.83 162.93 o 4 2 0 639.11 621.78 17.59 o 5 2 0 3761.44 3708.25 57.28 o 6 2 0 1359.36 1247.93 51.27 o 7 2 0 292.40 308.09 37.19 o 8 2 0 913.71 937.54 53.96 o 1 3 0 2670.08 3002.61 45.65 o 2 3 0 1674.22 1694.25 32.40 o 3 3 0 3291.36 3495.52 49.93 o 4 3 0 3078.96 2801.94 44.05 o 5 3 0 61.60 40.84 21.85 o 6 3 0 1093.49 1083.88 35.16 o 7 3 0 752.00 698.68 89.18 o 8 3 0 13.85 8.26 36.68 o 0 4 0 17844.71 17909.34 633.49 o 1 4 0 11.59 26.00 8.87 o 2 4 0 4168.30 4166.83 64.09 o 3 4 0 2931.41 3087.97 51.34 o 4 4 0 921.07 971.16 23.58 o 5 4 0 1564.95 1581.62 39.97 o 6 4 0 185.07 150.74 35.20 o 7 4 0 3.16 5.20 30.08 o 8 4 0 28.87 18.64 42.34 o 1 5 0 170.41 194.79 8.99 o 2 5 0 422.24 440.63 15.69 o 3 5 0 233.56 220.06 17.53 o 4 5 0 42.72 56.39 13.39 o 5 5 0 1.52 7.93 17.53 o 6 5 0 249.61 277.90 35.53 o 7 5 0 1.91 -17.58 31.13 o 8 5 0 1.11 -35.97 31.75 o 0 6 0 819.04 761.62 34.53 o 1 6 0 592.42 623.98 16.56 o 2 6 0 174.13 157.57 14.10 o 3 6 0 849.62 942.71 28.29 o 4 6 0 1081.49 1242.49 25.75 o 5 6 0 15.35 -24.08 17.29 o 6 6 0 233.11 189.94 23.62 o 7 6 0 139.49 87.49 33.79 o 8 6 0 82.54 38.87 38.66 o 1 7 0 5749.56 5673.45 87.00 o 2 7 0 588.10 640.27 18.49 o 3 7 0 1.24 2.46 15.43 o 4 7 0 1976.91 1907.43 38.56 o 5 7 0 284.69 242.35 21.76 o 6 7 0 196.56 216.07 24.15 o 7 7 0 33.55 -0.85 48.16 o 8 7 0 4.49 27.91 34.71 o 0 8 0 11908.06 11789.34 208.57 o 1 8 0 776.51 768.76 26.91 o 2 8 0 6756.98 6572.13 101.35 o 3 8 0 6378.05 6113.31 96.41 o 4 8 0 153.66 171.88 14.55 o 5 8 0 1326.58 1355.74 56.20 o 6 8 0 600.16 572.68 32.20 o 7 8 0 72.07 47.22 36.53 o 8 8 0 207.11 210.99 40.46 o 1 9 0 10094.56 9987.84 148.09 o 2 9 0 3085.79 3010.71 54.39 o 3 9 0 1252.62 1245.85 30.44 o 4 9 0 6862.03 6726.45 137.78 o 5 9 0 153.81 150.98 25.36 o 6 9 0 958.34 920.00 60.50 o 7 9 0 359.68 325.37 40.29 o 8 9 0 4.32 -16.80 52.34 o 0 10 0 7738.92 7361.96 139.71 o 1 10 0 5025.22 5243.04 85.57 o 2 10 0 8021.48 8046.96 124.21 o 3 10 0 5795.07 5619.66 92.52 o 4 10 0 221.91 242.41 26.27 o 5 10 0 2215.80 2194.37 66.55 o 6 10 0 1595.63 1588.08 49.14 o 7 10 0 28.18 50.34 27.87 o 8 10 0 407.67 405.80 47.52 o 1 11 0 18735.19 18557.47 266.56 o 2 11 0 6998.71 7067.08 112.24 o 3 11 0 634.72 632.13 23.27 o 4 11 0 2723.92 2705.77 93.18 o 5 11 0 1.01 15.12 27.22 o 6 11 0 1640.75 1711.69 52.87 o 7 11 0 269.28 333.64 35.39 o 0 12 0 11498.51 11252.16 207.65 o 1 12 0 549.82 545.14 36.28 o 2 12 0 5080.21 5255.50 112.32 o 3 12 0 7953.30 7974.83 127.56 o 4 12 0 48.98 60.65 54.67 o 5 12 0 759.61 787.87 94.54 o 6 12 0 81.28 116.25 27.85 o 7 12 0 343.96 305.50 33.18 o 1 13 0 6298.68 6084.37 101.58 o 2 13 0 1955.12 1979.93 50.41 o 3 13 0 386.35 389.76 23.08 o 4 13 0 3591.95 3522.43 90.55 o 5 13 0 53.16 69.26 27.16 o 6 13 0 343.82 397.93 38.83 o 7 13 0 393.91 458.70 41.41 o 0 14 0 1195.98 1084.15 41.65 o 1 14 0 1767.61 1866.13 44.65 o 2 14 0 259.54 260.74 26.75 o 3 14 0 11.18 35.29 23.35 o 4 14 0 107.25 171.74 29.61 o 5 14 0 1683.86 1664.72 63.03 o 6 14 0 500.37 567.95 72.16 o 7 14 0 2.94 39.72 31.97 o 1 15 0 1372.80 1469.35 40.60 o 2 15 0 30.96 48.83 30.26 o 3 15 0 3527.60 3375.56 111.49 o 4 15 0 1560.54 1671.81 109.78 o 5 15 0 101.94 48.12 34.42 o 6 15 0 1.06 6.51 34.22 o 7 15 0 11.42 -8.35 33.75 o 0 16 0 250.54 243.34 26.48 o 1 16 0 322.94 305.79 23.64 o 2 16 0 5.22 -3.04 19.95 o 3 16 0 190.87 222.79 30.83 o 4 16 0 9.95 41.90 32.30 o 5 16 0 349.31 313.86 38.83 o 6 16 0 113.06 39.58 50.72 o 1 17 0 33.12 2.40 20.32 o 2 17 0 35.69 60.15 20.83 o 3 17 0 869.68 792.27 86.87 o 4 17 0 463.24 438.32 38.83 o 5 17 0 118.60 106.70 34.42 o 6 17 0 14.41 -36.96 40.71 o 0 18 0 865.99 816.56 134.15 o 1 18 0 259.47 260.07 25.62 o 2 18 0 1112.73 1030.08 38.58 o 3 18 0 2078.96 2088.37 174.20 o 4 18 0 89.52 118.52 31.41 o 5 18 0 110.67 97.42 38.68 o 6 18 0 173.39 157.26 49.33 o 1 19 0 1922.72 1817.18 50.79 o 2 19 0 243.99 236.58 26.24 o 3 19 0 113.95 133.63 33.84 o 4 19 0 677.38 736.84 48.59 o 5 19 0 306.30 260.12 44.72 o 0 20 0 2567.76 2574.66 78.92 o 1 20 0 1356.09 1355.83 45.57 o 2 20 0 1274.78 1155.80 55.72 o 3 20 0 1684.06 1757.39 95.09 o 4 20 0 0.00 -26.38 34.05 o 5 20 0 662.15 653.83 49.50 o 1 21 0 2882.51 2806.14 80.65 o 2 21 0 600.21 578.60 77.52 o 3 21 0 392.95 310.63 39.32 o 4 21 0 830.65 915.06 73.81 o 0 22 0 1697.91 1699.37 65.10 o 1 22 0 156.89 229.87 33.01 o 2 22 0 558.63 539.11 43.06 o 3 22 0 865.47 900.56 53.95 o 4 22 0 45.18 28.15 38.17 o 1 23 0 1136.60 1134.48 46.41 o 2 23 0 708.23 785.60 52.90 o 3 23 0 243.78 245.73 41.81 o 0 24 0 588.96 643.39 69.83 o 1 24 0 184.05 201.56 35.18 o 2 24 0 171.01 170.94 39.36 o 1 25 0 587.16 596.16 53.51 o -8 1 1 99.58 125.17 36.19 o -7 1 1 426.06 430.73 37.33 o -6 1 1 18.15 34.28 28.38 o -5 1 1 25.11 28.79 11.17 o -4 1 1 5346.20 5116.93 69.70 o -3 1 1 2439.16 2400.86 35.12 o -2 1 1 17.12 26.67 3.60 o -1 1 1 285.26 325.15 8.50 o 0 1 1 7783.67 7111.98 275.50 o 1 1 1 1925.13 1988.33 33.19 o 2 1 1 178.42 229.32 12.43 o 3 1 1 111.63 105.24 13.18 o 4 1 1 484.56 443.89 16.45 o 5 1 1 5.79 8.74 13.67 o 6 1 1 407.36 403.26 33.73 o 7 1 1 488.12 439.95 79.84 o 8 1 1 3.81 37.78 34.05 o -8 2 1 37.67 6.84 34.53 o -7 2 1 1122.09 1076.70 50.35 o -6 2 1 5.31 30.88 22.85 o -5 2 1 1244.31 1215.16 50.60 o -4 2 1 21.18 4.17 8.97 o -3 2 1 2206.82 2147.45 39.62 o -2 2 1 31894.95 33144.06 552.32 o -1 2 1 3614.01 3931.85 100.79 o 0 2 1 2587.41 2820.95 52.34 o 1 2 1 6318.35 6186.03 89.44 o 2 2 1 125.56 133.21 8.37 o 3 2 1 7342.88 7013.66 92.19 o 4 2 1 6.12 55.25 29.95 o 5 2 1 1460.65 1451.40 31.88 o 6 2 1 1636.21 1569.43 56.21 o 7 2 1 50.03 30.70 31.33 o 8 2 1 9.93 45.97 42.11 o -8 3 1 63.77 18.31 32.26 o -7 3 1 10.44 43.83 27.92 o -6 3 1 668.89 692.58 40.28 o -5 3 1 5.30 -1.71 16.63 o -4 3 1 5163.44 4821.63 79.90 o -3 3 1 12418.50 12733.04 273.09 o -2 3 1 103.46 156.75 10.96 o -1 3 1 8027.53 8261.40 116.76 o 0 3 1 10156.80 10358.47 179.29 o 1 3 1 20959.94 21173.65 640.97 o 2 3 1 5992.29 6265.70 93.53 o 3 3 1 181.22 250.03 12.13 o 4 3 1 4243.02 4364.32 64.32 o 5 3 1 2632.11 2428.12 43.86 o 6 3 1 835.46 854.71 37.55 o 7 3 1 41.01 45.44 31.20 o 8 3 1 27.77 92.06 71.89 o -8 4 1 799.16 799.57 50.54 o -7 4 1 336.74 373.61 36.89 o -6 4 1 323.46 311.57 23.37 o -5 4 1 6635.73 6495.60 107.03 o -4 4 1 5540.12 5898.83 128.82 o -3 4 1 2898.02 2777.29 60.35 o -2 4 1 13689.98 13634.13 192.19 o -1 4 1 95.10 121.25 8.39 o 0 4 1 21481.27 21542.42 255.38 o 1 4 1 36166.19 36945.06 889.23 o 2 4 1 963.93 1012.97 22.98 o 3 4 1 14529.83 14242.84 176.87 o 4 4 1 1743.41 1700.93 32.89 o 5 4 1 1273.79 1258.19 37.15 o 6 4 1 618.13 602.96 33.03 o 7 4 1 8.35 -9.10 36.29 o 8 4 1 238.91 252.93 42.94 o -8 5 1 196.75 262.20 41.42 o -7 5 1 400.46 361.38 37.37 o -6 5 1 3102.95 3141.94 66.04 o -5 5 1 542.62 510.56 24.74 o -4 5 1 5974.73 6021.29 98.22 o -3 5 1 1089.31 907.15 29.68 o -2 5 1 5637.20 5864.82 87.62 o -1 5 1 45292.05 42472.58 579.06 o 0 5 1 1125.38 1122.42 19.50 o 1 5 1 13473.32 13768.75 300.52 o 2 5 1 7623.97 7389.68 110.15 o 3 5 1 333.75 358.27 16.20 o 4 5 1 3875.76 3815.11 58.67 o 5 5 1 1292.58 1246.35 37.02 o 6 5 1 97.74 100.91 22.64 o 7 5 1 1309.44 1335.69 60.95 o 8 5 1 1.87 3.82 34.83 o -8 6 1 200.30 228.78 39.98 o -7 6 1 1963.93 2006.65 70.71 o -6 6 1 1.13 34.09 20.14 o -5 6 1 2798.60 2701.60 56.82 o -4 6 1 3973.14 4244.00 180.16 o -3 6 1 5793.40 5634.95 155.29 o -2 6 1 18859.92 18991.27 265.50 o -1 6 1 559.85 630.00 16.43 o 0 6 1 26771.14 26542.83 362.53 o 1 6 1 22867.53 23391.46 439.34 o 2 6 1 2864.51 3060.93 57.90 o 3 6 1 16021.44 17076.90 261.87 o 4 6 1 1969.70 1906.76 36.29 o 5 6 1 2054.07 2170.41 51.18 o 6 6 1 1834.72 1825.66 49.57 o 7 6 1 5.15 -34.29 35.70 o 8 6 1 141.06 124.35 39.67 o -8 7 1 70.90 86.39 34.53 o -7 7 1 156.07 153.27 37.00 o -6 7 1 1804.56 1855.80 48.96 o -5 7 1 53.93 38.60 17.99 o -4 7 1 2244.52 2206.15 57.80 o -3 7 1 6272.49 6150.21 94.93 o -2 7 1 1480.82 1512.87 30.50 o -1 7 1 19517.31 19314.12 290.85 o 0 7 1 909.04 893.89 34.40 o 1 7 1 4488.15 4684.19 74.31 o 2 7 1 18735.54 19034.21 268.81 o 3 7 1 198.24 217.05 15.37 o 4 7 1 3537.82 3583.88 64.37 o 5 7 1 360.44 334.94 24.03 o 6 7 1 157.21 170.81 24.42 o 7 7 1 966.64 1006.78 53.67 o 8 7 1 40.28 9.80 38.39 o -8 8 1 337.26 351.17 45.89 o -7 8 1 3.41 27.18 31.73 o -6 8 1 48.75 12.47 23.07 o -5 8 1 2165.56 2175.32 52.26 o -4 8 1 1642.92 1767.08 51.49 o -3 8 1 3229.72 3327.69 60.42 o -2 8 1 10277.21 10340.74 151.92 o -1 8 1 1081.47 1214.54 27.05 o 0 8 1 7835.66 7768.99 100.88 o 1 8 1 2595.15 2595.34 47.28 o 2 8 1 940.80 960.68 25.19 o 3 8 1 3835.21 3778.39 66.38 o 4 8 1 1089.70 1063.20 29.75 o 5 8 1 1702.59 1628.10 55.15 o 6 8 1 236.38 274.77 26.75 o 7 8 1 58.63 86.99 36.90 o 8 8 1 127.63 86.77 55.14 o -8 9 1 2.65 17.47 40.28 o -7 9 1 0.19 -24.99 46.06 o -6 9 1 1183.42 1216.68 42.18 o -5 9 1 2.28 -10.85 23.47 o -4 9 1 2403.26 2478.10 65.66 o -3 9 1 777.38 793.72 23.20 o -2 9 1 42.94 64.81 11.85 o -1 9 1 5583.16 5782.31 79.17 o 0 9 1 6531.95 6857.81 91.62 o 1 9 1 1422.21 1377.33 60.10 o 2 9 1 1722.25 1751.45 63.01 o 3 9 1 440.13 448.28 19.50 o 4 9 1 783.56 833.85 26.69 o 5 9 1 513.41 434.65 28.27 o 6 9 1 103.97 125.93 25.51 o 7 9 1 149.83 141.89 39.05 o -8 10 1 15.91 24.76 39.07 o -7 10 1 33.28 39.26 42.81 o -6 10 1 85.15 76.22 23.47 o -5 10 1 26.74 36.52 24.05 o -4 10 1 1836.24 1839.02 56.27 o -3 10 1 535.87 548.91 20.93 o -2 10 1 726.51 728.51 23.54 o -1 10 1 598.60 658.46 18.94 o 0 10 1 75.63 73.52 15.85 o 1 10 1 249.50 316.65 19.77 o 2 10 1 13.30 -6.25 14.10 o 3 10 1 394.04 411.66 20.21 o 4 10 1 50.56 68.69 23.70 o 5 10 1 229.97 199.60 28.68 o 6 10 1 18.64 74.73 25.30 o 7 10 1 0.35 -7.16 28.46 o -8 11 1 199.89 191.91 45.57 o -7 11 1 49.68 32.31 28.04 o -6 11 1 23.02 30.66 23.63 o -5 11 1 166.97 180.71 27.28 o -4 11 1 10.12 44.67 22.04 o -3 11 1 363.08 358.22 19.89 o -2 11 1 734.46 749.77 25.04 o -1 11 1 36.27 17.22 11.52 o 0 11 1 0.76 27.47 24.32 o 1 11 1 71.49 69.61 13.29 o 2 11 1 2.15 9.49 14.68 o 3 11 1 166.36 179.51 17.21 o 4 11 1 2.42 -6.01 21.69 o 5 11 1 0.44 9.04 25.70 o 6 11 1 397.69 395.76 32.81 o 7 11 1 2.76 9.54 29.45 o -7 12 1 34.58 24.42 28.50 o -6 12 1 514.99 499.28 40.09 o -5 12 1 2121.59 2096.57 66.72 o -4 12 1 276.29 263.16 29.06 o -3 12 1 404.61 374.32 20.93 o -2 12 1 1355.66 1389.56 35.08 o -1 12 1 310.88 367.87 38.93 o 0 12 1 593.63 527.47 18.67 o 1 12 1 862.38 835.23 27.23 o 2 12 1 257.05 262.64 18.15 o 3 12 1 1006.63 966.10 31.32 o 4 12 1 311.07 298.87 30.42 o 5 12 1 2.20 -0.37 24.48 o 6 12 1 183.13 229.81 33.00 o 7 12 1 123.69 138.14 33.68 o -7 13 1 80.47 98.13 30.92 o -6 13 1 23.55 82.84 32.84 o -5 13 1 3.44 46.10 28.95 o -4 13 1 1482.51 1499.39 104.43 o -3 13 1 721.76 662.34 27.31 o -2 13 1 1403.02 1483.28 38.18 o -1 13 1 5449.02 5463.50 81.00 o 0 13 1 1144.43 1124.77 43.74 o 1 13 1 283.09 220.71 21.85 o 2 13 1 299.44 231.18 20.19 o 3 13 1 195.86 266.14 21.34 o 4 13 1 1927.33 1816.35 69.96 o 5 13 1 733.60 689.72 42.48 o 6 13 1 1.89 -36.99 27.70 o 7 13 1 185.68 156.17 34.44 o -7 14 1 217.11 223.49 34.38 o -6 14 1 43.17 27.35 32.53 o -5 14 1 1711.82 1796.20 63.92 o -4 14 1 447.78 425.90 81.70 o -3 14 1 390.03 455.88 39.57 o -2 14 1 5522.37 5239.90 91.60 o -1 14 1 869.38 990.22 53.33 o 0 14 1 6512.16 6456.65 108.90 o 1 14 1 3477.80 3536.07 68.51 o 2 14 1 589.46 608.22 39.17 o 3 14 1 6931.91 6962.71 137.54 o 4 14 1 504.61 535.68 41.05 o 5 14 1 321.13 336.73 75.63 o 6 14 1 466.77 509.13 41.62 o 7 14 1 4.50 -24.49 33.90 o -7 15 1 138.31 142.70 34.85 o -6 15 1 646.48 610.65 46.27 o -5 15 1 17.30 30.59 39.78 o -4 15 1 1110.44 1168.22 51.13 o -3 15 1 5480.69 5304.10 121.78 o -2 15 1 915.08 1022.59 43.93 o -1 15 1 4473.19 4313.90 69.98 o 0 15 1 641.56 755.14 26.05 o 1 15 1 3639.85 3613.88 82.58 o 2 15 1 8974.15 8856.69 143.87 o 3 15 1 38.97 42.91 24.81 o 4 15 1 1350.88 1295.02 53.99 o 5 15 1 411.29 354.31 51.90 o 6 15 1 350.40 398.67 40.93 o -6 16 1 16.90 -41.20 41.00 o -5 16 1 1539.04 1602.38 63.96 o -4 16 1 42.88 52.65 26.71 o -3 16 1 3638.19 3678.41 96.16 o -2 16 1 3976.66 3831.99 75.48 o -1 16 1 34.68 116.67 23.02 o 0 16 1 6728.82 6558.52 121.44 o 1 16 1 3191.47 3262.21 84.50 o 2 16 1 214.78 263.52 22.15 o 3 16 1 660.11 632.59 30.49 o 4 16 1 471.74 484.78 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