#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/24/2012478.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_2012478_Fobs loop_ _publ_author_name 'Hinkle, Robert J.' 'McDonald, Robert' _publ_section_title ; (Z)-2-Methylbuten-1-yl(aryl)iodonium trifluoromethanesulfonates containing electron-withdrawing groups on the aryl moiety ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o117 _journal_page_last o121 _journal_volume 58 _journal_year 2002 _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 96.803 _cell_angle_gamma 90.000 _cell_length_a 6.5676 _cell_length_b 17.2459 _cell_length_c 15.7394 _exptl_crystal_F_000 952.00 _reflns_d_resolution_high 0.8000 _[local]_cod_data_source_file bk1616Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' rrt0013 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 299.15 _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 47023.13 46344.31 820.90 o 4 0 0 7487.22 7637.38 129.23 o 6 0 0 1213.97 1110.04 37.47 o 8 0 0 253.88 232.73 20.50 o 1 1 0 288.09 353.02 10.67 o 2 1 0 4351.02 3485.61 45.03 o 3 1 0 4.89 0.89 2.51 o 4 1 0 0.09 6.04 3.49 o 5 1 0 0.53 -1.28 4.45 o 6 1 0 0.02 0.63 7.53 o 7 1 0 107.47 156.73 11.34 o 8 1 0 0.18 -2.19 7.63 o 0 2 0 15783.13 13527.56 241.88 o 1 2 0 8277.00 8046.93 198.93 o 2 2 0 10587.98 10062.51 178.64 o 3 2 0 7157.06 7493.71 87.71 o 4 2 0 5655.78 5753.47 69.49 o 5 2 0 4266.97 4227.67 58.92 o 6 2 0 646.52 675.29 55.00 o 7 2 0 423.52 421.37 19.09 o 8 2 0 94.14 99.62 15.91 o 1 3 0 2423.40 2429.09 30.01 o 2 3 0 627.76 761.63 12.28 o 3 3 0 927.65 856.03 41.00 o 4 3 0 494.56 333.88 9.48 o 5 3 0 126.83 116.32 7.28 o 6 3 0 70.15 40.80 6.25 o 7 3 0 12.12 3.70 7.67 o 8 3 0 2.67 4.77 7.58 o 0 4 0 7215.84 6249.19 115.80 o 1 4 0 33459.44 31154.70 551.19 o 2 4 0 3243.28 2859.02 52.02 o 3 4 0 8900.22 8732.18 196.25 o 4 4 0 28.04 22.20 4.65 o 5 4 0 3680.89 3561.37 48.74 o 6 4 0 40.95 43.25 6.57 o 7 4 0 534.47 552.37 20.01 o 8 4 0 23.17 14.40 8.88 o 1 5 0 749.92 788.26 34.12 o 2 5 0 232.60 251.26 8.86 o 3 5 0 1331.60 1281.74 20.25 o 4 5 0 434.23 389.93 10.49 o 5 5 0 0.02 22.27 62.99 o 6 5 0 156.50 180.98 11.95 o 7 5 0 1.84 5.57 7.84 o 0 6 0 40104.85 35679.30 699.09 o 1 6 0 18868.61 19164.68 291.39 o 2 6 0 8049.21 7702.07 152.14 o 3 6 0 3165.31 2812.79 49.63 o 4 6 0 3658.72 3568.82 85.05 o 5 6 0 85.49 93.68 6.79 o 6 6 0 1151.93 1190.90 81.72 o 7 6 0 106.90 113.34 14.35 o 1 7 0 1087.41 750.71 23.45 o 2 7 0 4.75 10.00 4.31 o 3 7 0 2.16 9.49 8.91 o 4 7 0 55.21 78.04 8.43 o 5 7 0 1.15 -6.03 6.03 o 6 7 0 54.43 48.33 7.97 o 7 7 0 10.44 1.33 8.29 o 0 8 0 1143.76 1426.28 57.19 o 1 8 0 5579.32 6148.54 84.73 o 2 8 0 6689.25 6525.21 109.41 o 3 8 0 1439.08 1330.94 29.32 o 4 8 0 6785.53 6703.87 109.32 o 5 8 0 124.41 84.04 8.54 o 6 8 0 1127.74 1120.16 28.58 o 7 8 0 55.68 48.05 10.18 o 1 9 0 688.96 858.21 20.41 o 2 9 0 236.11 288.52 10.17 o 3 9 0 79.74 62.39 8.04 o 4 9 0 1.28 28.80 8.41 o 5 9 0 49.18 39.19 13.08 o 6 9 0 8.12 5.98 7.16 o 7 9 0 0.03 2.00 10.94 o 0 10 0 1323.26 1187.98 50.40 o 1 10 0 13747.60 11884.15 173.38 o 2 10 0 6.83 19.00 10.04 o 3 10 0 4363.28 4402.94 92.56 o 4 10 0 0.56 1.15 6.00 o 5 10 0 819.72 870.44 25.19 o 6 10 0 6.74 10.74 8.70 o 7 10 0 238.24 255.81 21.35 o 1 11 0 158.21 155.47 10.82 o 2 11 0 13.07 25.72 7.20 o 3 11 0 1172.66 1020.25 31.84 o 4 11 0 0.02 -6.99 6.99 o 5 11 0 12.05 0.94 7.21 o 6 11 0 0.34 8.78 7.71 o 7 11 0 25.33 30.35 17.60 o 0 12 0 2679.28 2611.13 61.98 o 1 12 0 3945.03 4165.75 79.94 o 2 12 0 3110.32 3153.20 126.06 o 3 12 0 2476.05 2209.13 56.26 o 4 12 0 907.86 768.33 36.69 o 5 12 0 591.23 558.95 23.75 o 6 12 0 255.70 225.02 14.59 o 1 13 0 40.09 38.39 6.68 o 2 13 0 728.04 698.98 22.14 o 3 13 0 8.88 19.14 9.33 o 4 13 0 121.08 118.93 12.67 o 5 13 0 27.36 22.17 9.26 o 6 13 0 5.58 2.08 9.13 o 0 14 0 5931.94 5891.02 123.87 o 1 14 0 178.76 226.76 11.06 o 2 14 0 2874.23 2713.87 67.33 o 3 14 0 2.97 11.58 9.76 o 4 14 0 747.73 802.37 30.84 o 5 14 0 62.61 68.37 11.51 o 6 14 0 247.62 253.09 18.23 o 1 15 0 37.60 27.91 8.06 o 2 15 0 1.12 6.69 9.26 o 3 15 0 4.22 2.04 8.81 o 4 15 0 40.11 49.04 10.49 o 5 15 0 9.76 12.44 10.29 o 0 16 0 2584.65 2765.28 101.94 o 1 16 0 1483.31 1296.68 43.08 o 2 16 0 1045.28 1119.87 139.90 o 3 16 0 1407.78 1247.46 41.51 o 4 16 0 52.99 43.09 10.75 o 5 16 0 447.48 386.65 22.62 o 1 17 0 14.69 8.12 11.31 o 2 17 0 83.00 51.92 11.80 o 3 17 0 3.07 3.36 10.40 o 4 17 0 33.81 14.52 10.74 o 5 17 0 8.08 12.90 12.72 o 0 18 0 169.08 157.23 16.09 o 1 18 0 1054.42 1117.64 33.54 o 2 18 0 251.77 226.47 18.99 o 3 18 0 980.69 925.93 37.59 o 4 18 0 3.56 1.19 10.51 o 1 19 0 59.96 68.53 12.04 o 2 19 0 1.16 8.11 11.44 o 3 19 0 61.53 113.80 15.65 o 0 20 0 956.38 1038.07 58.82 o 1 20 0 217.42 212.70 20.09 o 2 20 0 593.62 703.60 34.89 o 3 20 0 54.23 69.66 25.52 o 1 21 0 0.27 -8.27 11.70 o -7 0 1 563.60 628.75 28.98 o -5 0 1 1267.87 1140.72 30.12 o -3 0 1 1490.92 1768.20 34.36 o -1 0 1 3616.48 2822.11 52.60 o 1 0 1 39143.57 40244.81 1012.34 o 3 0 1 4936.98 4561.90 82.01 o 5 0 1 278.64 248.00 9.47 o 7 0 1 23.20 -0.71 9.76 o -8 1 1 102.42 65.83 12.06 o -7 1 1 73.00 62.47 10.04 o -6 1 1 611.19 531.29 17.18 o -5 1 1 1318.47 1241.96 22.84 o -4 1 1 2325.32 2324.55 31.22 o -3 1 1 2036.04 2042.40 46.38 o -2 1 1 10896.59 11276.55 166.63 o -1 1 1 996.19 820.94 20.12 o 0 1 1 16962.77 16684.68 275.73 o 1 1 1 24.06 29.41 1.74 o 2 1 1 14230.34 14717.97 215.48 o 3 1 1 2274.83 2388.69 68.43 o 4 1 1 827.59 841.77 59.45 o 5 1 1 726.17 901.73 241.28 o 6 1 1 1042.52 1137.22 27.14 o 7 1 1 41.07 55.53 7.73 o 8 1 1 139.39 218.24 13.14 o -8 2 1 13.21 23.12 8.84 o -7 2 1 64.48 89.13 13.51 o -6 2 1 361.90 422.55 11.43 o -5 2 1 1339.79 1575.53 24.97 o -4 2 1 5402.69 4979.14 62.32 o -3 2 1 1267.18 1330.05 22.94 o -2 2 1 6282.65 5388.30 99.29 o -1 2 1 2332.20 3270.78 58.26 o 0 2 1 8400.02 7790.48 129.94 o 1 2 1 8105.94 7402.86 95.27 o 2 2 1 24.52 59.21 8.34 o 3 2 1 753.65 690.34 48.85 o 4 2 1 284.94 384.60 23.68 o 5 2 1 986.04 806.72 300.38 o 6 2 1 568.99 526.81 18.09 o 7 2 1 71.02 52.39 7.64 o 8 2 1 55.47 39.16 8.62 o -8 3 1 10.97 1.86 8.66 o -7 3 1 315.52 248.35 15.98 o -6 3 1 390.27 414.03 11.51 o -5 3 1 2723.36 2676.41 38.03 o -4 3 1 282.17 321.89 13.36 o -3 3 1 2260.66 2744.72 64.83 o -2 3 1 174.53 215.01 5.06 o -1 3 1 1983.24 1664.68 41.82 o 0 3 1 9884.98 11313.56 188.42 o 1 3 1 33442.89 27813.41 704.79 o 2 3 1 364.81 531.52 12.30 o 3 3 1 3072.28 3498.61 43.35 o 4 3 1 188.18 172.04 7.28 o 5 3 1 3347.61 3370.14 45.96 o 6 3 1 67.44 68.84 13.15 o 7 3 1 282.32 344.38 14.13 o 8 3 1 1.74 1.32 8.48 o -8 4 1 78.03 111.86 14.46 o -7 4 1 121.01 126.35 19.51 o -6 4 1 615.85 716.30 15.00 o -5 4 1 85.90 116.98 7.54 o -4 4 1 1374.63 1479.60 25.59 o -3 4 1 122.54 214.71 7.59 o -2 4 1 3434.24 4166.83 126.21 o -1 4 1 823.27 1364.34 69.47 o 0 4 1 11541.95 12938.55 362.65 o 1 4 1 12776.65 12312.99 157.81 o 2 4 1 6441.63 5546.70 78.64 o 3 4 1 3086.79 2611.00 98.83 o 4 4 1 1722.05 1736.99 26.14 o 5 4 1 10.10 5.82 4.68 o 6 4 1 411.29 326.84 27.22 o 7 4 1 0.11 -1.16 7.94 o -7 5 1 91.95 71.42 8.39 o -6 5 1 220.75 229.51 10.53 o -5 5 1 378.80 397.38 14.78 o -4 5 1 1632.20 1618.04 25.48 o -3 5 1 6518.04 6334.69 174.24 o -2 5 1 4719.35 4724.49 69.26 o -1 5 1 3506.77 3725.05 46.04 o 0 5 1 30464.37 25570.25 477.70 o 1 5 1 16525.56 16813.99 255.36 o 2 5 1 8072.95 7266.14 173.07 o 3 5 1 2289.50 1807.31 29.50 o 4 5 1 1620.86 1497.67 31.25 o 5 5 1 547.17 592.87 14.00 o 6 5 1 87.80 105.81 8.70 o 7 5 1 184.69 239.90 14.35 o -7 6 1 223.65 304.88 18.80 o -6 6 1 389.72 441.07 14.00 o -5 6 1 448.92 460.51 13.59 o -4 6 1 9.36 15.76 5.95 o -3 6 1 3697.51 3734.73 57.74 o -2 6 1 66.31 142.03 5.92 o -1 6 1 8002.79 6897.74 92.16 o 0 6 1 9674.30 8882.34 146.08 o 1 6 1 23265.45 26226.24 591.62 o 2 6 1 1365.58 1639.99 33.75 o 3 6 1 697.29 891.32 18.26 o 4 6 1 322.37 318.61 10.79 o 5 6 1 481.16 409.98 15.13 o 6 6 1 22.56 19.79 7.30 o 7 6 1 176.46 114.35 20.08 o -7 7 1 2.00 3.64 8.90 o -6 7 1 708.97 633.65 27.01 o -5 7 1 128.19 131.37 9.52 o -4 7 1 5421.52 5539.83 142.10 o -3 7 1 128.40 167.78 9.68 o -2 7 1 3257.76 3362.11 57.61 o -1 7 1 4496.24 4223.33 88.51 o 0 7 1 2366.98 3353.45 105.10 o 1 7 1 5658.29 5571.99 185.26 o 2 7 1 14283.04 13675.31 177.71 o 3 7 1 25.63 -1.37 9.19 o 4 7 1 4258.46 4145.20 86.18 o 5 7 1 0.07 -4.86 4.86 o 6 7 1 730.08 807.16 25.39 o 7 7 1 0.33 -3.39 16.68 o -7 8 1 140.73 193.13 14.24 o -6 8 1 102.94 91.61 9.60 o -5 8 1 1122.91 1127.12 27.76 o -4 8 1 422.33 364.56 14.62 o -3 8 1 8088.58 7582.56 121.05 o -2 8 1 260.42 217.77 8.73 o -1 8 1 13899.45 13466.89 176.31 o 0 8 1 3217.17 2925.53 52.59 o 1 8 1 2516.10 2451.21 95.23 o 2 8 1 1310.36 1467.40 35.06 o 3 8 1 903.09 926.95 22.94 o 4 8 1 173.04 177.23 21.63 o 5 8 1 854.02 962.06 28.84 o 6 8 1 41.84 27.92 10.73 o 7 8 1 171.83 198.96 17.25 o -7 9 1 66.41 55.29 10.77 o -6 9 1 174.19 178.25 12.38 o -5 9 1 204.83 173.53 11.20 o -4 9 1 655.25 709.05 20.76 o -3 9 1 1286.99 1540.30 44.18 o -2 9 1 168.18 255.48 12.63 o -1 9 1 11250.67 10880.70 144.82 o 0 9 1 500.05 441.34 12.36 o 1 9 1 6587.73 5914.00 376.27 o 2 9 1 3876.82 4079.83 106.43 o 3 9 1 2463.52 2526.16 57.34 o 4 9 1 1775.89 1789.63 38.35 o 5 9 1 275.74 237.66 12.58 o 6 9 1 163.25 193.80 12.00 o 7 9 1 173.13 200.54 23.33 o -7 10 1 26.75 29.82 10.66 o -6 10 1 653.60 691.12 22.75 o -5 10 1 6.86 4.12 7.51 o -4 10 1 555.41 455.32 17.25 o -3 10 1 152.43 134.42 11.95 o -2 10 1 1276.71 1291.94 61.22 o -1 10 1 374.57 449.80 15.41 o 0 10 1 4589.06 4825.40 123.49 o 1 10 1 1337.32 1558.14 98.87 o 2 10 1 3973.40 4065.08 70.46 o 3 10 1 4.47 14.40 7.93 o 4 10 1 1363.54 1340.90 31.69 o 5 10 1 2.39 7.98 6.61 o 6 10 1 75.31 72.18 11.74 o 7 10 1 3.95 4.17 11.24 o -7 11 1 98.35 100.54 15.72 o -6 11 1 128.87 107.87 10.72 o -5 11 1 599.22 720.48 23.55 o -4 11 1 202.87 184.15 17.04 o -3 11 1 3171.61 3282.30 74.72 o -2 11 1 26.44 22.44 7.67 o -1 11 1 3887.45 3825.98 119.04 o 0 11 1 29.15 42.88 6.55 o 1 11 1 5683.82 5155.31 75.36 o 2 11 1 39.77 23.08 9.19 o 3 11 1 2244.42 1866.78 48.07 o 4 11 1 1156.15 1005.39 44.25 o 5 11 1 411.60 481.22 18.60 o 6 11 1 50.83 39.16 9.01 o -6 12 1 134.39 159.45 12.68 o -5 12 1 97.74 87.74 10.30 o -4 12 1 664.52 715.26 27.24 o -3 12 1 1116.67 1053.23 34.19 o -2 12 1 1384.90 1194.89 29.98 o -1 12 1 1891.85 1729.30 122.43 o 0 12 1 3876.06 4049.67 199.46 o 1 12 1 288.49 310.93 12.31 o 2 12 1 732.33 920.70 66.32 o 3 12 1 103.76 108.77 11.68 o 4 12 1 553.53 496.64 30.75 o 5 12 1 270.24 216.66 15.19 o 6 12 1 139.92 116.39 12.36 o -6 13 1 281.35 280.68 18.25 o -5 13 1 233.74 214.05 15.96 o -4 13 1 897.76 878.64 31.63 o -3 13 1 210.35 260.27 16.75 o -2 13 1 2637.54 2581.21 52.03 o -1 13 1 37.17 41.86 8.35 o 0 13 1 1023.91 923.82 38.08 o 1 13 1 171.50 206.25 10.29 o 2 13 1 1401.45 1236.89 31.17 o 3 13 1 608.35 618.39 25.37 o 4 13 1 701.49 591.71 26.15 o 5 13 1 276.89 245.84 16.33 o 6 13 1 139.81 141.54 16.68 o -6 14 1 3.04 7.55 9.51 o -5 14 1 250.41 239.23 20.78 o -4 14 1 127.65 148.32 14.03 o -3 14 1 795.10 759.10 29.64 o -2 14 1 140.91 186.45 12.40 o -1 14 1 464.38 465.15 15.37 o 0 14 1 63.84 57.39 7.69 o 1 14 1 1121.77 1206.93 36.78 o 2 14 1 77.85 66.44 15.69 o 3 14 1 1118.29 1096.61 36.30 o 4 14 1 39.04 41.54 13.22 o 5 14 1 115.99 181.40 14.93 o 6 14 1 17.56 21.98 10.36 o -5 15 1 43.08 23.74 10.34 o -4 15 1 138.68 174.76 19.87 o -3 15 1 73.62 92.92 12.60 o -2 15 1 1452.76 1590.98 56.48 o -1 15 1 470.65 473.17 39.14 o 0 15 1 2983.24 3151.68 53.45 o 1 15 1 127.01 112.29 25.00 o 2 15 1 1320.31 1295.31 41.79 o 3 15 1 384.93 259.68 17.58 o 4 15 1 343.32 352.42 24.39 o 5 15 1 33.56 12.88 12.23 o -5 16 1 70.54 90.49 13.40 o -4 16 1 356.37 308.34 29.55 o -3 16 1 111.08 69.85 13.50 o -2 16 1 1032.59 935.54 35.34 o -1 16 1 348.34 312.45 16.39 o 0 16 1 404.64 399.52 15.72 o 1 16 1 604.89 640.07 26.73 o 2 16 1 172.77 201.03 16.76 o 3 16 1 362.92 451.40 25.00 o 4 16 1 93.37 91.49 13.19 o 5 16 1 12.10 9.50 10.22 o -5 17 1 365.46 379.94 24.01 o -4 17 1 4.17 2.08 11.34 o -3 17 1 513.59 521.47 26.88 o -2 17 1 67.34 75.91 12.66 o -1 17 1 504.61 544.43 26.45 o 0 17 1 14.76 -1.25 6.88 o 1 17 1 850.22 816.91 27.28 o 2 17 1 22.37 16.38 10.49 o 3 17 1 1291.04 1065.60 136.58 o 4 17 1 13.22 10.07 15.34 o -4 18 1 323.77 307.40 36.76 o -3 18 1 67.34 68.25 13.44 o -2 18 1 969.43 919.53 50.62 o -1 18 1 50.95 45.84 10.07 o 0 18 1 392.88 415.24 26.32 o 1 18 1 149.96 142.13 13.79 o 2 18 1 144.89 138.06 17.24 o 3 18 1 45.47 35.37 11.65 o 4 18 1 25.60 17.15 20.57 o -3 19 1 148.73 165.37 17.74 o -2 19 1 417.72 471.82 27.08 o -1 19 1 374.61 378.10 19.82 o 0 19 1 745.25 691.27 39.09 o 1 19 1 293.55 295.15 23.44 o 2 19 1 218.43 196.58 19.14 o 3 19 1 233.74 217.59 20.09 o -3 20 1 19.73 13.41 14.28 o -2 20 1 0.57 -8.30 12.51 o -1 20 1 96.78 102.06 23.82 o 0 20 1 81.39 72.43 14.94 o 1 20 1 502.43 517.85 31.25 o 2 20 1 131.69 137.62 17.09 o -1 21 1 39.55 31.25 20.93 o 0 21 1 192.48 209.18 21.07 o 1 21 1 15.96 25.65 14.20 o -8 0 2 1.01 5.37 11.45 o -6 0 2 263.52 413.70 18.24 o -4 0 2 552.44 585.91 19.09 o -2 0 2 19102.66 17284.88 311.34 o 0 0 2 8575.50 8178.91 147.46 o 2 0 2 163.15 150.86 10.46 o 4 0 2 2.28 4.38 2.97 o 6 0 2 336.13 409.60 22.48 o 8 0 2 69.27 120.89 14.14 o -8 1 2 1.49 3.88 8.17 o -7 1 2 390.15 399.24 29.48 o -6 1 2 119.61 167.81 13.22 o -5 1 2 2670.42 2611.19 41.09 o -4 1 2 6435.03 6487.26 88.58 o -3 1 2 8186.26 8552.97 119.96 o -2 1 2 12199.34 11469.54 135.65 o -1 1 2 23996.09 22562.77 254.60 o 0 1 2 1531.55 1453.10 22.86 o 1 1 2 89489.50 79688.52 999.07 o 2 1 2 8683.66 9252.14 118.19 o 3 1 2 21438.97 20953.91 307.10 o 4 1 2 1410.26 1498.31 23.94 o 5 1 2 1771.84 1672.51 67.58 o 6 1 2 569.68 521.71 16.09 o 7 1 2 212.27 182.40 11.05 o 8 1 2 40.95 50.46 8.28 o -8 2 2 11.74 3.46 10.17 o -7 2 2 6.40 -2.49 11.81 o -6 2 2 5.62 2.67 5.13 o -5 2 2 769.31 633.89 15.24 o -4 2 2 519.31 491.70 12.40 o -3 2 2 130.47 79.79 5.30 o -2 2 2 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