#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/15/2211520.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_2211520_Fobs loop_ _publ_author_name 'Cheng, Pi-Yun' 'Chen, Chih-Yuen' 'Lee, Hon Man' _publ_section_title ; 1,1'-Bis(4-fluorobenzyl)-3,3'-methylenediimidazolium dibromide ; _journal_coeditor_code LH2249 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o5850 _journal_page_last o5851 _journal_volume 62 _journal_year 2006 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.927 _cell_angle_gamma 90.000 _cell_length_a 33.465 _cell_length_b 5.375 _cell_length_c 12.077 _exptl_crystal_F_000 1048.00 _reflns_d_resolution_high 0.7570 _[local]_cod_data_source_file lh2249Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' lcy46a in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 272.12 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 3764.11 3677.23 184.62 o 6 0 0 28963.80 24381.05 1027.09 o 8 0 0 34794.75 33310.24 1396.82 o 10 0 0 13391.35 12927.45 425.54 o 12 0 0 55976.54 53389.22 1602.97 o 14 0 0 11672.05 12078.71 414.29 o 16 0 0 7860.22 7994.60 405.85 o 18 0 0 28771.07 29442.13 929.68 o 20 0 0 6402.58 7205.44 384.71 o 22 0 0 864.88 958.25 136.94 o 24 0 0 16033.23 16728.68 586.69 o 26 0 0 495.88 794.04 226.32 o 28 0 0 5074.20 4791.77 395.89 o 30 0 0 2407.30 3004.49 356.21 o 32 0 0 452.61 530.14 241.06 o 34 0 0 1382.22 1435.20 310.94 o 36 0 0 1604.22 1777.72 330.54 o 38 0 0 694.02 1126.28 312.00 o 40 0 0 191.55 -255.15 255.15 o 42 0 0 415.88 173.29 292.97 o 1 1 0 2129.21 2209.12 110.39 o 3 1 0 1631.94 1840.48 110.44 o 5 1 0 2049.60 2290.72 104.52 o 7 1 0 54789.08 53981.27 1301.73 o 9 1 0 11361.60 10644.42 289.21 o 11 1 0 5569.24 5454.69 177.09 o 13 1 0 6441.45 6568.26 309.74 o 15 1 0 9.43 27.38 66.25 o 17 1 0 3036.20 2847.14 141.40 o 19 1 0 2019.03 1934.95 140.11 o 21 1 0 2073.70 2178.02 140.46 o 23 1 0 2586.71 2603.88 140.56 o 25 1 0 2638.26 2715.91 177.26 o 27 1 0 2.48 8.41 105.57 o 29 1 0 118.22 175.53 157.17 o 31 1 0 2427.70 2695.88 471.27 o 33 1 0 145.72 60.60 161.04 o 35 1 0 637.66 892.77 196.79 o 37 1 0 81.26 -21.27 167.09 o 39 1 0 13.72 162.46 190.18 o 41 1 0 189.93 13.21 189.60 o 0 2 0 1737.71 2195.80 221.22 o 2 2 0 3037.46 2918.65 129.87 o 4 2 0 240.36 293.83 67.29 o 6 2 0 237.22 278.17 73.03 o 8 2 0 4188.22 4373.19 156.63 o 10 2 0 301.67 363.75 67.06 o 12 2 0 61.30 184.05 83.55 o 14 2 0 4.38 2.09 83.32 o 16 2 0 926.22 1110.09 134.81 o 18 2 0 159.23 272.85 115.49 o 20 2 0 1.42 109.20 94.36 o 22 2 0 414.88 453.83 112.17 o 24 2 0 99.70 105.86 128.54 o 26 2 0 212.66 206.62 120.58 o 28 2 0 295.71 228.17 131.20 o 30 2 0 2.40 118.46 385.72 o 32 2 0 21.17 145.75 173.64 o 34 2 0 7.99 -165.28 165.28 o 36 2 0 99.95 -45.79 175.72 o 38 2 0 2.35 -177.96 188.46 o 40 2 0 48.98 -77.88 198.03 o 1 3 0 9084.94 8800.04 277.54 o 3 3 0 474.01 596.37 97.19 o 5 3 0 16142.27 15748.01 436.51 o 7 3 0 5538.54 5740.25 214.28 o 9 3 0 319.52 471.89 130.03 o 11 3 0 17898.44 18539.48 501.58 o 13 3 0 10859.07 11000.97 328.11 o 15 3 0 259.41 262.84 144.36 o 17 3 0 5776.70 5732.37 411.68 o 19 3 0 4649.17 4784.43 247.99 o 21 3 0 41.08 -67.99 117.38 o 23 3 0 8872.45 9010.02 419.39 o 25 3 0 1797.10 2203.81 247.13 o 27 3 0 5.30 -67.52 118.74 o 29 3 0 1930.24 1852.50 359.88 o 31 3 0 1665.72 1562.23 256.24 o 33 3 0 4.57 170.80 169.97 o 35 3 0 742.99 728.27 208.73 o 37 3 0 265.27 454.26 237.64 o 0 4 0 16265.07 15875.06 565.80 o 2 4 0 4828.66 4971.02 248.82 o 4 4 0 1780.67 1997.54 135.82 o 6 4 0 8557.10 8648.84 304.00 o 8 4 0 2332.53 2886.56 174.71 o 10 4 0 668.56 639.10 123.77 o 12 4 0 4355.35 4466.54 288.87 o 14 4 0 1510.56 1692.54 228.16 o 16 4 0 3327.84 3960.49 294.66 o 18 4 0 3947.87 3912.82 280.96 o 20 4 0 1540.33 2043.94 397.79 o 22 4 0 83.31 145.54 170.63 o 24 4 0 1483.17 1321.60 225.19 o 26 4 0 227.34 284.95 194.34 o 28 4 0 490.95 347.11 305.11 o 30 4 0 847.61 895.47 220.47 o 32 4 0 9.79 -199.92 199.92 o 1 5 0 224.68 139.87 106.01 o 3 5 0 9.73 -39.76 102.91 o 5 5 0 1622.07 1651.51 146.47 o 7 5 0 3565.19 3392.68 244.23 o 9 5 0 139.08 22.62 136.77 o 11 5 0 556.45 462.11 160.17 o 13 5 0 470.79 629.54 169.99 o 15 5 0 77.02 -72.41 138.46 o 17 5 0 712.70 638.37 258.23 o 19 5 0 166.98 378.60 206.83 o 21 5 0 169.37 228.32 204.83 o 23 5 0 409.75 224.87 241.95 o 25 5 0 112.43 -202.23 202.23 o 27 5 0 11.62 34.41 269.97 o 29 5 0 165.97 150.05 402.77 o 0 6 0 151.46 -89.31 410.22 o 2 6 0 444.59 296.48 129.60 o 4 6 0 189.11 210.05 127.27 o 6 6 0 1562.45 1233.35 357.66 o 8 6 0 589.41 474.87 192.34 o 10 6 0 20.44 -160.09 160.09 o 12 6 0 417.27 198.59 209.99 o 14 6 0 85.29 13.40 178.91 o 16 6 0 1.30 295.73 263.21 o 18 6 0 249.08 29.69 192.58 o 20 6 0 44.55 -238.85 238.85 o 22 6 0 103.63 11.09 388.52 o 1 7 0 339.07 358.67 191.15 o 3 7 0 22.79 30.89 183.22 o 5 7 0 654.73 583.21 202.05 o 7 7 0 163.08 -156.46 206.70 o -41 1 1 581.17 311.02 197.51 o -39 1 1 133.32 -141.44 168.58 o -37 1 1 28.94 3.56 168.35 o -35 1 1 602.92 323.64 173.51 o -33 1 1 159.20 138.06 162.69 o -31 1 1 2154.81 2440.41 236.89 o -29 1 1 4808.17 4876.91 271.85 o -27 1 1 992.42 1192.84 121.13 o -25 1 1 1133.80 1190.68 120.10 o -23 1 1 13609.83 13012.62 475.58 o -21 1 1 3810.17 3585.07 147.27 o -19 1 1 3445.68 3263.62 133.12 o -17 1 1 6083.76 5054.90 385.11 o -15 1 1 13010.52 12879.39 359.88 o -13 1 1 1759.83 1735.88 103.51 o -11 1 1 14305.07 13862.13 368.82 o -9 1 1 20650.98 20144.75 509.13 o -7 1 1 20592.09 20671.52 534.40 o -5 1 1 32733.07 31384.90 1362.89 o -3 1 1 1301.61 1436.46 64.07 o -1 1 1 1510.08 1648.38 103.45 o 1 1 1 30651.55 34022.36 999.39 o 3 1 1 2865.64 2737.19 129.15 o 5 1 1 42441.97 44745.73 1461.88 o 7 1 1 5460.47 4928.58 195.28 o 9 1 1 13696.35 13517.52 437.22 o 11 1 1 1716.90 1763.62 101.63 o 13 1 1 29551.61 28117.72 610.02 o 15 1 1 1613.90 1749.07 123.73 o 17 1 1 2195.55 2209.33 182.35 o 19 1 1 7887.59 6792.47 175.74 o 21 1 1 337.20 203.63 76.44 o 23 1 1 570.00 649.49 109.48 o 25 1 1 1649.85 2125.07 213.83 o 27 1 1 10.46 138.76 152.31 o 29 1 1 1313.04 1556.08 205.63 o 31 1 1 2304.26 3096.73 400.54 o 33 1 1 135.68 70.45 166.23 o 35 1 1 420.26 419.25 179.80 o 37 1 1 355.90 311.91 185.58 o 39 1 1 23.78 -185.01 185.01 o 41 1 1 278.07 18.71 287.87 o -40 2 1 497.66 616.53 226.38 o -38 2 1 1.25 -171.98 171.98 o -36 2 1 1052.83 1277.19 425.77 o -34 2 1 2043.09 1963.29 246.25 o -32 2 1 605.93 368.34 175.48 o -30 2 1 943.69 1337.92 413.72 o -28 2 1 3189.80 3303.21 208.24 o -26 2 1 11.02 -90.07 93.62 o -24 2 1 590.06 809.99 133.46 o -22 2 1 6311.86 6316.99 244.57 o -20 2 1 355.65 445.76 107.15 o -18 2 1 13041.39 11988.28 356.50 o -16 2 1 20275.36 18893.65 454.86 o -14 2 1 415.39 571.62 77.98 o -12 2 1 17562.87 17356.23 455.45 o -10 2 1 7287.07 6855.07 273.57 o -8 2 1 36.96 50.23 90.17 o -6 2 1 32247.01 33959.00 1027.10 o -4 2 1 26727.58 26385.74 660.86 o -2 2 1 1171.94 1498.43 100.06 o 0 2 1 51171.60 51964.86 1251.55 o 2 2 1 27469.53 30132.46 746.72 o 4 2 1 82.69 159.96 66.26 o 6 2 1 24900.36 25325.38 635.51 o 8 2 1 33955.18 33808.32 833.46 o 10 2 1 50.91 10.24 58.99 o 12 2 1 29130.73 27482.71 614.56 o 14 2 1 1551.35 1452.77 95.83 o 16 2 1 1.69 -48.88 61.62 o 18 2 1 12803.98 12155.07 349.13 o 20 2 1 9906.42 9912.54 397.48 o 22 2 1 132.74 240.24 185.03 o 24 2 1 9533.13 9423.25 611.52 o 26 2 1 6511.64 6346.64 506.86 o 28 2 1 95.75 192.29 165.86 o 30 2 1 524.76 476.56 174.75 o 32 2 1 1743.98 1910.08 414.75 o 34 2 1 0.79 -69.27 171.35 o 36 2 1 1024.17 499.90 208.05 o 38 2 1 188.09 262.02 209.64 o 40 2 1 0.78 -219.77 268.67 o -37 3 1 8.59 -48.99 296.45 o -35 3 1 228.93 78.71 167.21 o -33 3 1 22.54 137.34 151.96 o -31 3 1 180.93 49.26 133.86 o -29 3 1 1424.09 1010.01 252.22 o -27 3 1 209.17 74.64 118.80 o -25 3 1 862.49 587.37 143.32 o -23 3 1 3207.50 3134.22 236.69 o -21 3 1 985.46 1050.49 222.48 o -19 3 1 760.71 886.61 191.59 o -17 3 1 129.78 -63.89 122.58 o -15 3 1 1621.53 1490.96 180.53 o -13 3 1 4065.63 4118.35 189.02 o -11 3 1 6455.92 7053.90 240.81 o -9 3 1 7532.69 7302.73 244.31 o -7 3 1 5311.05 5613.36 181.68 o -5 3 1 4493.30 4384.45 156.35 o -3 3 1 136.12 219.73 89.31 o -1 3 1 1942.05 1936.02 132.61 o 1 3 1 6644.69 6607.35 286.76 o 3 3 1 1473.76 1925.47 132.80 o 5 3 1 2730.51 3024.96 157.65 o 7 3 1 2451.64 2777.06 204.88 o 9 3 1 249.39 348.62 138.97 o 11 3 1 1938.30 2584.74 198.01 o 13 3 1 2939.65 2751.65 173.21 o 15 3 1 2397.65 2298.64 142.33 o 17 3 1 1990.04 2178.62 323.01 o 19 3 1 4446.37 4097.03 272.63 o 21 3 1 1495.42 1363.21 169.72 o 23 3 1 10.30 -67.05 117.62 o 25 3 1 768.84 759.13 150.56 o 27 3 1 17.32 102.84 124.88 o 29 3 1 642.63 379.95 158.92 o 31 3 1 496.16 455.53 215.13 o 33 3 1 14.65 -187.28 232.77 o 35 3 1 193.64 -36.77 197.73 o 37 3 1 124.55 154.43 330.33 o -34 4 1 6.91 -185.98 402.77 o -32 4 1 0.09 -149.55 227.94 o -30 4 1 273.96 178.01 183.37 o -28 4 1 126.91 41.43 188.13 o -26 4 1 2.30 44.17 231.91 o -24 4 1 40.30 -59.91 156.04 o -22 4 1 9.01 -179.76 179.76 o -20 4 1 55.89 164.22 525.97 o -18 4 1 1119.33 1079.17 202.65 o -16 4 1 490.76 683.42 183.99 o -14 4 1 0.12 -114.70 114.70 o -12 4 1 548.85 681.45 168.56 o -10 4 1 3784.17 3653.37 188.91 o -8 4 1 1386.27 1770.87 139.56 o -6 4 1 632.56 758.87 106.67 o -4 4 1 282.42 243.25 90.55 o -2 4 1 373.78 324.30 91.75 o 0 4 1 819.29 966.85 131.84 o 2 4 1 875.72 881.34 125.61 o 4 4 1 151.65 233.02 138.11 o 6 4 1 836.22 838.03 125.38 o 8 4 1 223.85 165.40 174.72 o 10 4 1 3.74 -101.71 105.83 o 12 4 1 39.94 -106.17 106.17 o 14 4 1 1654.80 1555.67 276.85 o 16 4 1 1486.37 1385.10 218.65 o 18 4 1 1081.69 1010.90 294.10 o 20 4 1 374.06 539.80 180.79 o 22 4 1 5.74 -37.28 158.24 o 24 4 1 41.47 26.66 169.45 o 26 4 1 6.71 258.94 187.76 o 28 4 1 13.18 -32.48 193.37 o 30 4 1 161.42 126.48 273.86 o 32 4 1 121.94 24.33 221.54 o 34 4 1 19.02 -220.98 303.01 o -29 5 1 687.95 528.20 237.99 o -27 5 1 247.67 313.15 212.73 o -25 5 1 554.91 470.85 204.73 o -23 5 1 2457.49 2300.44 284.34 o -21 5 1 1497.03 1351.66 245.91 o -19 5 1 123.52 -78.93 150.95 o -17 5 1 3626.90 3864.73 258.54 o -15 5 1 1270.57 959.17 166.05 o -13 5 1 196.17 315.88 151.79 o -11 5 1 4402.77 4642.61 271.32 o -9 5 1 395.02 458.95 151.15 o -7 5 1 204.17 255.84 106.31 o -5 5 1 5071.16 5238.88 213.46 o -3 5 1 3402.97 3589.39 188.94 o -1 5 1 670.18 752.10 123.88 o 1 5 1 3444.86 3724.87 185.39 o 3 5 1 1144.73 1290.45 142.06 o 5 5 1 561.10 372.23 115.95 o 7 5 1 4793.36 4848.14 236.12 o 9 5 1 463.28 564.68 141.54 o 11 5 1 1220.66 1376.25 225.85 o 13 5 1 3581.66 3992.22 311.64 o 15 5 1 1291.26 1206.44 233.27 o 17 5 1 34.22 48.49 188.04 o 19 5 1 516.58 714.37 225.39 o 21 5 1 360.73 278.01 195.60 o 23 5 1 742.15 704.21 234.15 o 25 5 1 844.14 598.95 244.64 o 27 5 1 92.60 495.65 401.03 o 29 5 1 210.24 427.30 433.86 o -22 6 1 312.90 520.18 426.90 o -20 6 1 5.37 -165.28 302.40 o -18 6 1 845.93 1089.08 507.55 o -16 6 1 591.41 709.76 244.79 o -14 6 1 77.84 55.18 327.30 o -12 6 1 1649.32 1861.87 471.27 o -10 6 1 1240.24 1081.81 198.41 o -8 6 1 6.31 2.58 152.24 o -6 6 1 1126.40 1050.52 192.61 o -4 6 1 990.83 845.11 145.22 o -2 6 1 914.35 659.41 136.63 o 0 6 1 2459.64 2488.07 186.66 o 2 6 1 1640.10 1561.26 168.88 o 4 6 1 0.42 -30.82 132.96 o 6 6 1 1785.49 1573.77 211.12 o 8 6 1 1074.33 1236.43 253.83 o 10 6 1 107.79 -121.23 170.39 o 12 6 1 1067.80 1745.40 235.92 o 14 6 1 718.58 847.57 219.63 o 16 6 1 211.98 -152.78 191.25 o 18 6 1 1119.13 1036.17 251.17 o 20 6 1 551.95 381.61 222.84 o -7 7 1 15.88 -36.20 343.90 o -5 7 1 184.37 -62.36 329.08 o -3 7 1 155.95 236.17 224.36 o -1 7 1 6.43 -211.93 211.93 o 1 7 1 61.21 -144.43 144.43 o 3 7 1 49.77 -169.37 169.37 o 5 7 1 18.82 261.89 205.84 o -42 0 2 7.47 65.02 260.58 o -40 0 2 1148.35 983.04 295.56 o -38 0 2 494.70 387.22 251.75 o -36 0 2 363.95 103.97 237.01 o -34 0 2 2506.68 2875.34 349.16 o -32 0 2 787.70 889.04 169.02 o -30 0 2 484.67 469.43 145.71 o -28 0 2 7205.34 7756.83 344.22 o -26 0 2 31.82 -58.18 108.78 o -24 0 2 235.36 232.88 183.61 o -22 0 2 12511.81 11959.06 441.22 o -20 0 2 5218.33 5166.05 194.68 o -18 0 2 4514.38 4657.91 187.75 o -16 0 2 19453.04 18287.67 480.45 o -14 0 2 1202.50 1261.80 120.91 o -12 0 2 12632.25 12230.97 415.56 o -10 0 2 70577.05 67533.36 2009.17 o -8 0 2 22785.09 22858.72 700.22 o -6 0 2 1255.66 1225.76 80.91 o -4 0 2 12682.55 13888.65 582.13 o 0 0 2 775.70 836.79 73.77 o 2 0 2 6399.77 6585.36 306.49 o 4 0 2 38256.34 40290.38 1179.48 o 6 0 2 71153.91 72932.77 2115.51 o 8 0 2 25216.07 24572.88 747.10 o 10 0 2 4299.77 3910.98 174.39 o 12 0 2 19163.01 17005.80 666.34 o 14 0 2 5734.38 4868.51 214.97 o 16 0 2 703.50 549.88 75.10 o 18 0 2 9723.72 8730.49 594.17 o 20 0 2 12543.69 10864.24 593.55 o 22 0 2 1403.06 1667.11 259.28 o 24 0 2 3543.88 3978.86 350.14 o 26 0 2 6287.25 6172.88 449.41 o 28 0 2 3275.41 3212.11 373.38 o 30 0 2 171.39 100.81 233.13 o 32 0 2 1229.13 1554.31 319.28 o 34 0 2 117.13 278.07 265.11 o 36 0 2 1456.73 1503.38 339.45 o 38 0 2 319.32 374.75 280.98 o 40 0 2 49.47 -214.66 214.66 o -43 1 2 4.01 -160.49 194.42 o -41 1 2 522.01 137.67 284.51 o -39 1 2 122.82 271.88 178.47 o -37 1 2 2.02 -35.66 153.68 o -35 1 2 873.40 733.88 185.18 o -33 1 2 1214.23 1374.98 239.69 o -31 1 2 161.56 202.21 115.71 o -29 1 2 2643.69 2926.04 165.56 o -27 1 2 4025.03 3836.32 223.74 o -25 1 2 104.85 158.44 90.69 o -23 1 2 7711.83 7462.11 278.61 o -21 1 2 9368.06 8997.16 253.78 o -19 1 2 1569.12 1892.99 112.14 o -17 1 2 5627.06 5018.60 184.21 o -15 1 2 20417.62 18915.36 495.94 o -13 1 2 13.64 54.31 50.31 o -11 1 2 10517.24 10234.76 244.09 o -9 1 2 18004.13 18047.41 397.74 o -7 1 2 5755.61 6086.59 162.69 o -5 1 2 39526.10 42971.11 898.73 o -3 1 2 74048.41 79414.13 1637.67 o -1 1 2 2084.60 2005.72 87.39 o 1 1 2 35645.18 37711.68 903.84 o 5 1 2 12831.28 12821.36 375.12 o 7 1 2 125.47 245.20 58.73 o 9 1 2 8400.07 7989.62 231.35 o 11 1 2 435.62 589.82 73.58 o 13 1 2 32333.86 32925.92 1136.57 o 15 1 2 11246.69 10977.32 316.63 o 17 1 2 78.36 36.33 57.00 o 19 1 2 4091.00 3981.22 178.51 o 21 1 2 1846.09 2111.05 164.32 o 23 1 2 152.84 -1.47 136.17 o 25 1 2 2671.22 2964.40 300.54 o 27 1 2 991.14 1119.32 349.81 o 29 1 2 1429.74 1248.05 205.90 o 31 1 2 1205.13 851.76 180.71 o 33 1 2 237.48 209.58 168.52 o 35 1 2 194.88 44.85 174.69 o 37 1 2 737.47 455.15 200.41 o 39 1 2 134.16 -183.87 183.87 o -40 2 2 21.19 -244.58 244.58 o -38 2 2 0.31 -174.64 175.96 o -36 2 2 70.32 -163.08 163.08 o -34 2 2 35.31 -127.23 127.23 o -32 2 2 530.26 398.54 137.79 o -30 2 2 96.65 196.71 122.84 o -28 2 2 182.32 89.45 102.23 o 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