#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/00/2220024.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_2220024_Fobs loop_ _publ_author_name 'Lee, Hon Man' 'Lu, Chi-Ying' _publ_section_title ; 3,3'-Bis(3-methoxybenzyl)-1,1'-ethylenediimidazolium dibromide ; _journal_coeditor_code WN2283 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2086 _journal_volume 64 _journal_year 2008 _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 91.491 _cell_angle_gamma 90.000 _cell_length_a 18.3405 _cell_length_b 5.3566 _cell_length_c 12.3402 _exptl_crystal_F_000 572.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file wn2283Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' lcy135b in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 179.06 _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 5 0 0 313.14 387.30 35.57 o 6 0 0 10259.62 10659.22 665.01 o 7 0 0 11373.70 11689.91 729.39 o 8 0 0 281.93 359.28 37.64 o 9 0 0 7373.07 8685.82 544.75 o 10 0 0 5595.75 6694.13 422.49 o 11 0 0 1887.09 2325.77 155.05 o 12 0 0 1069.50 1504.21 107.70 o 13 0 0 6241.93 7028.36 316.92 o 14 0 0 217.79 340.37 62.42 o 15 0 0 583.37 593.82 50.92 o 16 0 0 1552.05 1690.80 86.03 o 17 0 0 141.88 171.08 23.29 o 18 0 0 83.54 105.09 44.00 o 19 0 0 650.67 725.90 75.14 o 20 0 0 565.35 697.56 49.95 o 21 0 0 42.45 49.60 32.57 o 22 0 0 317.13 299.34 36.90 o 23 0 0 443.58 383.80 53.32 o 1 1 0 66.57 47.73 3.91 o 2 1 0 574.56 513.84 16.44 o 3 1 0 3747.20 3410.82 89.76 o 4 1 0 10000.65 9604.25 255.08 o 5 1 0 5274.28 5228.67 139.41 o 6 1 0 343.26 400.97 12.20 o 7 1 0 302.27 327.01 11.13 o 8 1 0 2027.88 1958.58 62.37 o 9 1 0 267.62 264.51 15.93 o 10 1 0 163.48 151.88 15.26 o 11 1 0 347.61 255.78 15.23 o 12 1 0 205.73 157.30 15.17 o 13 1 0 366.39 370.37 44.25 o 14 1 0 209.16 190.51 21.35 o 15 1 0 501.83 548.01 51.24 o 16 1 0 440.68 471.74 28.51 o 17 1 0 128.35 135.65 20.06 o 18 1 0 347.15 345.10 22.41 o 19 1 0 11.70 13.27 15.44 o 20 1 0 99.22 89.62 22.87 o 21 1 0 32.01 9.41 18.00 o 22 1 0 20.07 21.71 21.72 o 23 1 0 5.18 14.31 23.89 o 0 2 0 1473.32 1184.19 51.66 o 1 2 0 443.08 377.25 14.49 o 2 2 0 148.89 159.08 7.99 o 3 2 0 766.72 686.28 20.86 o 4 2 0 783.71 710.56 24.12 o 5 2 0 597.86 624.09 19.63 o 6 2 0 1744.88 1744.99 44.58 o 7 2 0 57.26 48.18 5.37 o 8 2 0 454.95 470.32 17.60 o 9 2 0 709.18 715.07 23.61 o 10 2 0 797.17 829.31 26.76 o 11 2 0 2.23 0.14 8.46 o 12 2 0 70.37 73.98 10.53 o 13 2 0 130.64 158.70 16.05 o 14 2 0 148.07 141.59 16.54 o 15 2 0 366.54 269.58 23.22 o 16 2 0 72.89 87.90 17.63 o 17 2 0 168.62 127.36 20.14 o 18 2 0 13.81 16.22 35.03 o 19 2 0 27.13 -0.75 54.26 o 20 2 0 28.14 31.73 43.42 o 21 2 0 14.44 -10.97 21.95 o 22 2 0 2.59 -3.54 28.10 o 1 3 0 2869.60 2606.09 78.38 o 2 3 0 2584.93 2247.24 78.89 o 3 3 0 4.67 10.99 16.45 o 4 3 0 2724.82 2592.33 79.42 o 5 3 0 4733.68 4594.48 137.70 o 6 3 0 547.86 572.17 36.11 o 7 3 0 1874.51 1865.28 60.02 o 8 3 0 5104.63 5249.04 144.69 o 9 3 0 1162.28 1174.70 40.67 o 10 3 0 164.97 180.98 16.34 o 11 3 0 1117.67 1133.78 48.21 o 12 3 0 1100.74 1165.21 50.56 o 13 3 0 206.74 217.77 25.38 o 14 3 0 1395.91 1497.73 78.48 o 15 3 0 1051.38 1035.43 61.36 o 16 3 0 105.89 150.36 27.64 o 17 3 0 401.47 397.21 38.74 o 18 3 0 517.86 524.57 87.98 o 19 3 0 47.52 81.26 33.09 o 20 3 0 86.51 10.21 66.11 o 21 3 0 233.51 303.44 49.38 o 0 4 0 2439.73 2179.52 138.05 o 1 4 0 837.00 780.33 44.66 o 2 4 0 99.96 75.01 17.85 o 3 4 0 1050.85 1035.84 56.43 o 4 4 0 807.05 860.10 47.01 o 5 4 0 209.18 193.75 22.20 o 6 4 0 96.42 64.57 18.60 o 7 4 0 506.63 501.89 36.98 o 8 4 0 54.53 79.17 13.01 o 9 4 0 1387.76 1361.38 47.99 o 10 4 0 302.00 281.99 35.34 o 11 4 0 94.04 100.81 19.44 o 12 4 0 134.48 141.35 26.41 o 13 4 0 565.63 586.90 35.19 o 14 4 0 92.15 112.49 28.49 o 15 4 0 102.80 94.26 35.91 o 16 4 0 91.82 94.52 38.09 o 17 4 0 4.35 -15.78 31.56 o 18 4 0 41.76 36.83 33.54 o 19 4 0 29.40 104.42 38.16 o 1 5 0 0.92 6.76 22.38 o 2 5 0 124.59 124.56 25.24 o 3 5 0 95.97 117.35 62.39 o 4 5 0 89.83 74.16 23.94 o 5 5 0 80.44 67.77 23.16 o 6 5 0 98.56 89.28 24.64 o 7 5 0 77.09 61.43 24.14 o 8 5 0 12.93 26.94 22.74 o 9 5 0 102.56 99.55 23.56 o 10 5 0 131.22 152.11 25.37 o 11 5 0 5.55 -8.03 19.35 o 12 5 0 60.63 86.85 22.67 o 13 5 0 77.39 93.65 24.26 o 14 5 0 0.89 -12.47 28.11 o 15 5 0 75.05 108.71 33.56 o 0 6 0 132.71 111.80 40.65 o 1 6 0 616.50 640.11 47.89 o 2 6 0 1.06 -1.80 32.34 o 3 6 0 667.25 574.43 44.10 o 4 6 0 261.33 307.26 36.88 o 5 6 0 6.73 11.68 28.66 o 6 6 0 228.02 262.04 36.88 o 7 6 0 278.44 293.58 59.04 o 8 6 0 53.54 92.63 31.03 o 9 6 0 21.40 15.70 37.02 o 10 6 0 207.49 211.41 61.65 o 11 6 0 19.45 27.15 28.65 o -23 1 1 127.06 94.05 30.63 o -22 1 1 2.85 -9.15 24.70 o -21 1 1 118.32 127.31 27.55 o -20 1 1 268.84 286.28 22.78 o -19 1 1 527.47 576.51 31.27 o -18 1 1 177.90 228.42 20.05 o -17 1 1 263.64 312.94 20.59 o -16 1 1 151.58 168.44 16.18 o -15 1 1 24.87 31.49 12.23 o -14 1 1 501.27 480.00 67.78 o -13 1 1 226.96 224.06 19.77 o -12 1 1 75.67 55.73 12.39 o -11 1 1 2433.98 2224.52 72.04 o -10 1 1 2687.77 2564.35 81.64 o -9 1 1 151.34 178.58 8.90 o -8 1 1 2974.72 2975.02 82.39 o -7 1 1 9439.79 8971.57 243.73 o -6 1 1 141.99 145.61 6.79 o -5 1 1 7291.97 6637.29 201.00 o -4 1 1 404.48 378.54 17.23 o -3 1 1 19864.07 18327.31 625.89 o -2 1 1 521.66 491.41 23.94 o -1 1 1 5833.64 5851.99 240.69 o 0 1 1 153.28 194.04 14.67 o 1 1 1 397.14 375.14 19.29 o 2 1 1 5065.26 5109.67 175.51 o 3 1 1 17368.64 17221.29 515.31 o 4 1 1 566.37 580.89 20.02 o 5 1 1 6917.10 7097.79 213.34 o 6 1 1 2340.81 2315.73 57.78 o 7 1 1 114.79 90.62 5.00 o 8 1 1 2946.13 2905.22 91.01 o 9 1 1 2153.32 2011.79 64.42 o 10 1 1 1522.94 1379.01 51.61 o 11 1 1 471.44 459.16 28.37 o 12 1 1 3516.06 2913.42 193.37 o 13 1 1 1607.39 1480.11 86.00 o 14 1 1 190.53 217.13 20.24 o 15 1 1 1361.18 1488.48 63.85 o 16 1 1 2673.09 2685.16 105.68 o 17 1 1 216.73 326.92 25.82 o 18 1 1 316.91 375.22 27.77 o 19 1 1 217.49 246.32 25.55 o 20 1 1 153.05 150.61 26.90 o 21 1 1 28.63 37.96 18.44 o 22 1 1 146.58 133.62 21.36 o 23 1 1 54.41 44.78 24.62 o -22 2 1 126.24 97.59 35.61 o -21 2 1 55.78 3.38 35.72 o -20 2 1 2.15 -11.04 22.09 o -19 2 1 779.79 634.72 36.74 o -18 2 1 460.91 309.46 41.26 o -17 2 1 63.55 70.46 23.88 o -16 2 1 280.26 286.92 23.87 o -15 2 1 3419.58 3114.41 119.48 o -14 2 1 399.96 398.24 31.72 o -13 2 1 1829.25 1822.75 72.34 o -12 2 1 3210.06 3273.02 104.44 o -11 2 1 2376.17 2415.30 77.84 o -10 2 1 859.93 830.98 24.12 o -9 2 1 1050.81 954.02 26.62 o -8 2 1 896.74 914.34 28.48 o -7 2 1 311.22 324.85 13.55 o -6 2 1 10298.72 9897.89 269.09 o -5 2 1 6462.54 6252.07 189.75 o -4 2 1 21.46 46.62 7.50 o -3 2 1 3626.57 3330.54 116.17 o -2 2 1 9939.42 9557.14 393.48 o -1 2 1 273.88 270.16 33.73 o 0 2 1 4856.22 4609.74 191.73 o 1 2 1 12926.61 12419.65 425.89 o 2 2 1 2260.63 2267.88 109.83 o 3 2 1 1576.42 1578.05 48.79 o 4 2 1 2618.67 2514.71 75.73 o 5 2 1 1868.45 1830.42 50.62 o 6 2 1 8.22 -1.02 5.24 o 7 2 1 3955.95 3881.84 96.72 o 8 2 1 5147.35 5061.50 125.48 o 9 2 1 11.64 8.48 5.95 o 10 2 1 3259.29 3227.97 102.26 o 11 2 1 2092.71 1995.85 65.56 o 12 2 1 304.39 298.56 16.12 o 13 2 1 223.68 250.40 18.62 o 14 2 1 142.70 100.51 26.04 o 15 2 1 19.06 8.19 14.46 o 16 2 1 354.11 286.86 56.99 o 17 2 1 628.89 447.06 39.49 o 18 2 1 6.67 -12.19 24.38 o 19 2 1 33.72 -7.30 28.85 o 20 2 1 418.44 450.87 45.51 o 21 2 1 243.14 164.09 37.64 o 22 2 1 17.79 -9.81 35.10 o -21 3 1 0.65 -19.46 38.92 o -20 3 1 18.63 26.47 27.50 o -19 3 1 126.30 48.44 45.20 o -18 3 1 48.98 60.38 29.52 o -17 3 1 1.06 31.67 25.33 o -16 3 1 148.45 162.55 27.81 o -15 3 1 45.80 35.81 20.89 o -14 3 1 71.00 49.61 20.04 o -13 3 1 308.74 351.18 23.63 o -12 3 1 1034.98 1013.22 49.41 o -11 3 1 78.10 82.22 11.85 o -10 3 1 2126.52 2014.34 53.04 o -9 3 1 19.85 23.94 7.32 o -8 3 1 33.32 36.02 7.11 o -7 3 1 75.66 64.25 10.68 o -6 3 1 104.96 108.56 10.20 o -5 3 1 58.56 65.14 9.12 o -4 3 1 31.12 -1.77 10.94 o -3 3 1 250.16 301.32 25.23 o -2 3 1 1.73 -0.40 9.15 o -1 3 1 261.65 256.07 15.80 o 0 3 1 38.68 45.76 11.41 o 1 3 1 421.75 419.37 21.07 o 2 3 1 131.71 127.30 11.97 o 3 3 1 303.69 295.71 15.28 o 4 3 1 0.17 -0.67 9.41 o 5 3 1 866.46 852.41 29.98 o 6 3 1 1071.19 1178.82 39.76 o 7 3 1 0.69 -3.85 7.70 o 8 3 1 3.70 8.00 9.29 o 9 3 1 16.28 21.99 9.80 o 10 3 1 80.02 80.06 14.18 o 11 3 1 38.01 28.39 13.32 o 12 3 1 514.41 507.87 40.39 o 13 3 1 31.85 38.20 19.98 o 14 3 1 221.10 208.89 27.62 o 15 3 1 159.60 162.26 27.55 o 16 3 1 115.14 82.23 25.97 o 17 3 1 13.32 -17.36 35.84 o 18 3 1 37.06 -6.79 29.46 o 19 3 1 17.93 -20.51 41.03 o 20 3 1 23.86 -2.52 36.85 o -18 4 1 142.93 195.28 99.65 o -17 4 1 1.51 -1.96 29.79 o -16 4 1 351.99 385.76 94.09 o -15 4 1 40.65 63.25 28.94 o -14 4 1 47.54 63.00 33.36 o -13 4 1 239.77 352.21 43.00 o -12 4 1 877.47 932.72 45.62 o -11 4 1 362.04 381.33 25.12 o -10 4 1 100.10 106.11 16.76 o -9 4 1 774.86 852.14 34.05 o -8 4 1 250.74 284.76 17.88 o -7 4 1 503.01 467.99 28.09 o -6 4 1 110.67 116.80 18.39 o -5 4 1 640.84 571.46 31.74 o -4 4 1 5.14 -3.01 12.76 o -3 4 1 962.00 844.83 36.40 o -2 4 1 1225.79 957.41 39.74 o -1 4 1 446.11 407.49 24.10 o 0 4 1 333.65 315.64 21.44 o 1 4 1 815.95 790.22 36.76 o 2 4 1 596.81 454.23 32.87 o 3 4 1 20.29 16.54 13.57 o 4 4 1 1522.14 1556.78 59.41 o 5 4 1 1336.64 1266.99 61.86 o 6 4 1 52.79 51.85 24.30 o 7 4 1 793.72 822.70 38.15 o 8 4 1 470.63 494.27 25.03 o 9 4 1 888.52 882.57 35.21 o 10 4 1 47.57 25.11 16.05 o 11 4 1 700.76 760.09 47.42 o 12 4 1 211.11 238.32 22.76 o 13 4 1 21.49 -7.65 18.88 o 14 4 1 257.86 346.02 35.94 o 15 4 1 66.89 86.56 30.21 o 16 4 1 30.88 7.47 36.82 o 17 4 1 118.51 172.73 37.24 o 18 4 1 284.60 436.52 79.61 o -15 5 1 0.39 24.89 29.78 o -14 5 1 157.94 186.58 33.08 o -13 5 1 155.39 212.93 27.79 o -12 5 1 28.98 12.19 20.59 o -11 5 1 468.39 427.34 71.49 o -10 5 1 255.60 256.95 29.37 o -9 5 1 20.39 13.86 17.11 o -8 5 1 662.64 706.79 64.04 o -7 5 1 1033.34 1080.15 72.71 o -6 5 1 301.44 280.11 29.63 o -5 5 1 191.68 210.24 27.40 o -4 5 1 1415.48 1367.52 70.24 o -3 5 1 24.72 16.87 21.10 o -2 5 1 68.57 69.50 23.36 o -1 5 1 517.54 528.76 38.04 o 0 5 1 381.68 322.68 30.91 o 1 5 1 211.02 202.50 27.16 o 2 5 1 2089.83 2058.23 96.39 o 3 5 1 760.87 730.17 46.81 o 4 5 1 9.08 -10.87 21.74 o 5 5 1 156.84 134.91 26.25 o 6 5 1 677.53 756.68 48.39 o 7 5 1 4.30 25.58 23.61 o 8 5 1 538.14 544.83 32.63 o 9 5 1 711.31 703.26 45.47 o 10 5 1 10.64 27.84 19.43 o 11 5 1 341.84 346.94 27.98 o 12 5 1 580.45 657.98 40.59 o 13 5 1 251.86 263.33 29.58 o 14 5 1 9.04 -14.97 29.93 o 15 5 1 478.28 701.22 75.06 o -11 6 1 130.01 111.22 31.49 o -10 6 1 21.26 -7.35 27.04 o -9 6 1 26.69 47.29 26.44 o -8 6 1 101.83 63.56 31.03 o -7 6 1 56.86 68.43 31.14 o -6 6 1 1.93 -0.70 29.50 o -5 6 1 60.64 63.41 30.37 o -4 6 1 42.50 42.36 29.84 o -3 6 1 80.00 62.89 47.33 o -2 6 1 367.07 339.02 38.46 o -1 6 1 111.54 75.93 29.61 o 0 6 1 3.73 -0.07 27.94 o 1 6 1 12.69 -15.07 31.10 o 2 6 1 97.28 65.02 30.79 o 3 6 1 1.23 -14.63 29.26 o 4 6 1 19.26 23.87 29.32 o 5 6 1 8.61 -14.10 28.21 o 6 6 1 12.31 4.66 41.05 o 7 6 1 138.29 132.42 32.42 o 8 6 1 87.84 86.57 25.65 o 9 6 1 1.59 -13.09 26.18 o 10 6 1 25.62 22.04 28.62 o 11 6 1 40.87 36.51 29.86 o -23 0 2 37.51 38.32 41.97 o -22 0 2 86.15 31.21 37.38 o -21 0 2 110.72 92.81 38.73 o -20 0 2 297.61 341.23 47.98 o -19 0 2 245.15 395.19 49.00 o -18 0 2 1310.23 1403.20 107.74 o -17 0 2 664.02 694.16 47.51 o -16 0 2 146.79 155.91 30.35 o -15 0 2 2056.31 2109.20 102.96 o -14 0 2 3018.84 3136.18 146.49 o -13 0 2 486.97 592.66 39.45 o -12 0 2 735.14 689.04 69.36 o -11 0 2 3069.18 2523.18 111.11 o -10 0 2 638.21 567.31 26.07 o -9 0 2 133.06 99.83 9.81 o -8 0 2 3310.80 2958.68 106.18 o -7 0 2 2704.32 2843.75 124.32 o -6 0 2 203.53 236.03 14.15 o -5 0 2 13433.64 12492.67 536.05 o -4 0 2 11840.81 10214.06 504.68 o -3 0 2 180.70 178.00 13.27 o -1 0 2 493.20 459.20 31.55 o 0 0 2 581.42 695.96 45.92 o 1 0 2 2306.91 2530.19 148.80 o 2 0 2 9735.06 11979.28 695.24 o 3 0 2 4482.44 4612.54 197.07 o 5 0 2 20071.21 23261.62 985.05 o 6 0 2 7401.21 8133.77 346.81 o 7 0 2 76.79 101.27 20.08 o 8 0 2 2130.67 2537.94 166.74 o 9 0 2 4280.93 5339.45 339.54 o 10 0 2 20.12 12.30 19.93 o 11 0 2 4902.76 5593.43 356.35 o 12 0 2 126.76 85.59 27.64 o 13 0 2 462.16 516.17 51.37 o 14 0 2 87.66 116.35 30.46 o 15 0 2 1970.04 2248.94 155.53 o 16 0 2 88.96 82.02 30.91 o 17 0 2 116.22 90.10 32.68 o 18 0 2 803.34 780.83 75.51 o 19 0 2 166.57 170.33 28.32 o 20 0 2 34.77 16.49 22.52 o 21 0 2 482.08 464.57 42.37 o 22 0 2 19.93 -13.26 26.53 o 23 0 2 25.16 4.53 33.47 o -23 1 2 25.37 19.95 27.90 o -22 1 2 208.19 183.68 30.64 o -21 1 2 25.20 18.29 24.22 o -20 1 2 347.10 365.62 34.24 o -19 1 2 49.94 45.90 23.02 o -18 1 2 216.19 187.14 21.57 o -17 1 2 119.11 104.36 15.78 o -16 1 2 578.67 593.25 29.33 o -15 1 2 407.39 368.45 25.05 o -14 1 2 6.00 8.42 10.77 o -13 1 2 592.75 536.14 25.83 o -12 1 2 444.27 423.67 22.76 o -11 1 2 56.25 47.30 6.80 o -10 1 2 2577.81 2569.71 66.41 o -9 1 2 5387.08 5353.74 135.08 o -8 1 2 862.12 923.41 25.73 o -7 1 2 2787.07 2651.71 73.48 o -6 1 2 1502.03 1292.22 36.98 o -5 1 2 466.12 491.53 18.20 o -4 1 2 7.83 6.05 5.39 o -3 1 2 7718.93 7088.39 215.68 o -2 1 2 8301.93 7591.25 262.60 o -1 1 2 7927.27 7417.24 305.24 o 0 1 2 13328.65 12802.57 856.72 o 1 1 2 12573.60 13099.85 536.83 o 2 1 2 3.79 11.81 4.01 o 3 1 2 5884.68 6101.00 183.50 o 4 1 2 1840.90 2064.04 63.62 o 5 1 2 877.96 978.02 31.94 o 6 1 2 5172.56 5454.09 164.81 o 7 1 2 2893.90 3054.66 93.59 o 8 1 2 155.05 256.59 16.69 o 9 1 2 276.91 316.89 24.38 o 10 1 2 4115.17 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