#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:38:10 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180793 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/24/2012480.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_2012480_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 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 81.854 _cell_angle_beta 72.429 _cell_angle_gamma 79.851 _cell_length_a 12.5807 _cell_length_b 13.2381 _cell_length_c 13.6567 _exptl_crystal_F_000 1164.00 _reflns_d_resolution_high 0.7988 _cod_data_source_file bk1616IIIsup4.hkl _cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' rrt0014 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 359.12 _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' 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 1 0 0 2998.85 2781.29 308.45 o 2 0 0 8467.64 8794.83 181.74 o 3 0 0 128969.41 125720.44 2371.27 o 4 0 0 1849.35 1966.89 36.94 o 5 0 0 10163.89 10071.04 143.09 o 6 0 0 8589.24 8780.34 115.74 o 7 0 0 2647.90 2983.55 140.66 o 8 0 0 13947.56 14719.54 304.72 o 9 0 0 1005.88 1056.55 52.78 o 10 0 0 51.18 74.19 26.39 o 11 0 0 5279.97 5076.13 151.36 o 12 0 0 5.00 34.85 26.89 o 13 0 0 578.90 575.08 51.78 o 14 0 0 758.45 766.77 63.23 o -14 1 0 2027.41 2051.86 102.07 o -13 1 0 82.26 68.21 29.38 o -12 1 0 495.69 517.32 49.79 o -11 1 0 4171.49 4134.60 132.94 o -10 1 0 29.05 38.84 24.40 o -9 1 0 4449.22 4076.34 95.60 o -8 1 0 5478.79 5470.55 98.07 o -7 1 0 64.13 50.05 19.42 o -6 1 0 15649.72 15491.70 360.48 o -5 1 0 4818.45 4624.25 283.31 o -4 1 0 4833.89 4568.67 126.47 o -3 1 0 39979.77 39574.64 454.78 o -2 1 0 546.99 562.88 21.91 o -1 1 0 5682.33 5607.45 222.56 o 0 1 0 16642.87 16507.71 297.24 o 1 1 0 2874.93 2885.36 50.29 o 2 1 0 36664.23 35104.74 515.83 o 3 1 0 36.78 56.15 14.69 o 4 1 0 6152.44 6412.44 335.59 o 5 1 0 10062.94 9774.11 156.34 o 6 1 0 842.03 877.53 48.05 o 7 1 0 2756.00 3012.35 122.98 o 8 1 0 621.31 567.61 32.86 o 9 1 0 246.72 247.96 30.87 o 10 1 0 1498.82 1450.89 65.23 o 11 1 0 539.29 566.12 64.73 o 12 1 0 100.14 90.62 30.87 o 13 1 0 576.25 538.23 50.29 o 14 1 0 89.00 68.71 35.85 o -14 2 0 1072.95 1104.85 105.56 o -13 2 0 81.65 122.48 46.80 o -12 2 0 2880.91 2683.21 110.04 o -11 2 0 2200.31 2115.10 93.11 o -10 2 0 72.75 44.81 25.39 o -9 2 0 5944.56 5798.59 160.33 o -8 2 0 697.82 787.57 39.33 o -7 2 0 386.80 388.86 21.68 o -6 2 0 1912.41 1803.58 61.24 o -5 2 0 21620.02 20403.86 324.13 o -4 2 0 4542.24 4284.99 96.10 o -3 2 0 10500.48 10395.99 208.60 o -2 2 0 24996.66 22512.65 868.10 o -1 2 0 18656.15 18480.39 341.77 o 0 2 0 2199.96 2211.90 107.55 o 1 2 0 2017.36 2045.39 62.74 o 2 2 0 3405.92 3303.59 58.75 o 3 2 0 7581.91 7475.04 122.48 o 4 2 0 2995.01 3130.47 164.56 o 5 2 0 354.83 331.74 15.89 o 6 2 0 204.97 168.70 13.57 o 7 2 0 1281.34 1210.90 47.80 o 8 2 0 1061.77 1119.79 74.69 o 9 2 0 791.30 989.34 75.18 o 10 2 0 595.24 722.46 68.21 o 11 2 0 983.85 927.10 56.26 o 12 2 0 10.57 29.87 36.35 o 13 2 0 23.68 54.27 41.82 o 14 2 0 360.51 415.25 48.30 o -14 3 0 0.30 21.91 43.82 o -13 3 0 5.60 -1.00 39.33 o -12 3 0 1560.44 1613.71 121.99 o -11 3 0 125.09 145.39 41.33 o -10 3 0 237.64 160.82 42.82 o -9 3 0 3623.07 3579.93 168.79 o -8 3 0 2061.35 1865.24 85.64 o -7 3 0 2702.60 2520.19 79.42 o -6 3 0 1105.59 1216.62 54.00 o -5 3 0 112.70 90.37 19.71 o -4 3 0 9360.06 9616.00 204.37 o -3 3 0 441.87 528.28 29.57 o -2 3 0 2855.30 3014.67 75.70 o -1 3 0 180.81 225.32 19.78 o 0 3 0 877.19 989.27 73.19 o 1 3 0 8289.19 7850.68 196.67 o 2 3 0 1184.96 1423.01 53.28 o 3 3 0 19605.68 18950.24 290.78 o 4 3 0 6334.00 6044.06 106.55 o 5 3 0 495.79 499.18 17.02 o 6 3 0 1560.98 1512.27 34.90 o 7 3 0 60.16 76.18 19.92 o 8 3 0 977.52 1017.72 67.71 o 9 3 0 0.33 -28.38 28.38 o 10 3 0 754.39 884.28 72.69 o 11 3 0 792.19 733.41 70.20 o 12 3 0 849.40 894.73 58.25 o 13 3 0 841.18 994.31 91.61 o 14 3 0 49.44 43.32 49.29 o -13 4 0 176.67 179.25 55.27 o -12 4 0 0.24 13.44 37.34 o -11 4 0 807.64 857.39 88.63 o -10 4 0 396.35 414.75 63.23 o -9 4 0 292.64 307.70 53.28 o -8 4 0 376.78 405.46 38.19 o -7 4 0 1177.48 1110.09 55.97 o -6 4 0 512.87 498.00 37.57 o -5 4 0 683.97 755.07 41.89 o -4 4 0 112.46 180.01 36.60 o -3 4 0 8549.01 8348.73 180.43 o -2 4 0 7026.27 7231.89 161.57 o -1 4 0 20754.05 19776.74 374.88 o 0 4 0 2223.18 2135.85 57.27 o 1 4 0 680.05 736.37 24.04 o 2 4 0 1818.88 1787.93 34.08 o 3 4 0 62.88 86.64 15.44 o 4 4 0 1766.01 1712.79 52.28 o 5 4 0 137.47 138.42 19.42 o 6 4 0 12.06 5.97 16.43 o 7 4 0 6027.02 5764.24 192.19 o 8 4 0 1122.21 1048.09 67.22 o 9 4 0 2150.69 2117.59 106.55 o 10 4 0 4336.48 4168.95 173.27 o 11 4 0 30.94 75.18 36.84 o 12 4 0 2.36 0.50 34.36 o 13 4 0 2297.95 2456.16 143.40 o 14 4 0 27.48 -22.41 47.80 o -13 5 0 258.84 256.42 65.72 o -12 5 0 617.82 658.23 83.65 o -11 5 0 55.95 44.31 38.84 o -10 5 0 133.53 170.28 44.31 o -9 5 0 1679.25 1515.12 105.06 o -8 5 0 9.52 -0.26 21.60 o -7 5 0 2034.15 2190.31 123.98 o -6 5 0 1259.25 1232.75 58.91 o -5 5 0 553.00 590.06 38.38 o -4 5 0 7893.19 8000.84 533.26 o -3 5 0 6.48 -12.84 16.50 o -2 5 0 2977.55 3068.62 84.14 o -1 5 0 19022.97 18360.32 361.73 o 0 5 0 540.17 561.97 29.03 o 1 5 0 449.79 492.24 21.28 o 2 5 0 6946.11 6760.83 112.78 o 3 5 0 82.31 87.63 15.44 o 4 5 0 7586.62 7357.03 158.33 o 5 5 0 2005.99 1957.76 61.24 o 6 5 0 358.39 324.14 27.88 o 7 5 0 6442.38 6318.41 153.35 o 8 5 0 191.46 228.04 35.85 o 9 5 0 2.47 1.49 27.88 o 10 5 0 4022.36 3697.44 157.84 o 11 5 0 354.34 310.69 49.29 o 12 5 0 1091.09 1053.07 87.63 o 13 5 0 1447.69 1563.92 114.52 o 14 5 0 4.70 32.86 40.83 o -13 6 0 1.94 -41.82 41.82 o -12 6 0 802.37 799.14 92.11 o -11 6 0 3.69 -9.96 34.85 o -10 6 0 737.20 672.67 78.17 o -9 6 0 196.47 194.68 46.31 o -8 6 0 103.31 136.93 31.62 o -7 6 0 3309.51 3238.17 109.47 o -6 6 0 257.41 227.30 30.80 o -5 6 0 383.91 415.36 92.61 o -4 6 0 8111.68 8220.05 231.53 o -3 6 0 684.40 600.82 37.63 o -2 6 0 5408.35 5689.81 138.48 o -1 6 0 8589.29 8623.11 188.88 o 0 6 0 83.05 105.57 19.50 o 1 6 0 12552.12 13055.98 212.03 o 2 6 0 97.26 83.69 12.87 o 3 6 0 12755.73 13528.86 194.07 o 4 6 0 24715.36 24960.94 476.99 o 5 6 0 79.05 142.40 20.91 o 6 6 0 6962.81 7037.88 164.81 o 7 6 0 9370.69 9353.13 210.61 o 8 6 0 239.90 243.97 37.34 o 9 6 0 2985.00 2985.93 131.94 o 10 6 0 1944.99 1787.97 100.08 o 11 6 0 26.57 12.45 30.87 o 12 6 0 937.07 947.51 81.66 o 13 6 0 18.41 26.39 37.34 o 14 6 0 267.48 223.06 54.27 o -12 7 0 268.14 169.29 57.26 o -11 7 0 50.30 59.75 46.31 o -10 7 0 4021.04 3893.11 201.65 o -9 7 0 362.40 393.69 43.43 o -8 7 0 1359.87 1518.77 76.38 o -7 7 0 6251.53 6135.27 171.80 o -6 7 0 795.49 853.84 52.75 o -5 7 0 10116.59 9791.66 230.28 o -4 7 0 5986.58 5899.18 153.71 o -3 7 0 16.25 37.90 20.06 o -2 7 0 9671.65 9322.12 209.13 o -1 7 0 3233.31 3388.61 95.76 o 0 7 0 257.14 293.58 27.64 o 1 7 0 31098.05 31015.58 852.66 o 2 7 0 64.15 111.21 17.77 o 3 7 0 14488.24 15160.69 244.97 o 4 7 0 13305.31 13826.30 238.50 o 5 7 0 735.24 708.52 37.84 o 6 7 0 5094.33 5178.20 132.44 o 7 7 0 1830.18 1981.66 71.70 o 8 7 0 36.02 57.76 24.90 o 9 7 0 1443.26 1432.47 85.14 o 10 7 0 113.94 137.92 35.35 o 11 7 0 700.93 693.58 68.21 o 12 7 0 623.72 753.33 74.19 o 13 7 0 7.74 10.46 39.33 o 14 7 0 406.86 445.62 71.20 o -11 8 0 769.09 762.79 90.62 o -10 8 0 1560.83 1746.15 130.45 o -9 8 0 193.59 196.84 45.81 o -8 8 0 4923.70 5296.18 197.42 o -7 8 0 1536.50 1520.16 76.21 o -6 8 0 22.39 21.45 23.72 o -5 8 0 7154.27 7125.10 185.36 o -4 8 0 0.18 18.91 22.61 o -3 8 0 557.81 536.56 41.90 o -2 8 0 2593.19 2783.09 113.02 o -1 8 0 155.85 140.93 49.79 o 0 8 0 1404.87 1431.82 47.39 o 1 8 0 176.75 158.68 19.89 o 2 8 0 1308.88 1477.78 56.76 o 3 8 0 3537.23 3650.63 98.59 o 4 8 0 46.62 106.05 21.91 o 5 8 0 37.07 49.29 16.43 o 6 8 0 2021.09 2045.39 73.19 o 7 8 0 45.84 38.34 21.91 o 8 8 0 1387.86 1375.21 62.74 o 9 8 0 224.54 218.58 30.87 o 10 8 0 55.94 36.35 29.38 o 11 8 0 216.03 238.00 44.81 o 12 8 0 21.82 39.33 37.34 o 13 8 0 0.55 -2.99 34.36 o -11 9 0 1042.90 962.45 101.57 o -10 9 0 12.62 7.97 41.82 o -9 9 0 15.63 10.10 30.87 o -8 9 0 2531.44 2448.24 106.94 o -7 9 0 211.56 231.54 44.31 o -6 9 0 1572.36 1661.37 79.91 o -5 9 0 900.92 992.00 61.02 o -4 9 0 1791.98 1984.30 84.79 o -3 9 0 2326.23 2560.28 95.41 o -2 9 0 34.67 22.70 22.66 o -1 9 0 753.47 836.49 48.40 o 0 9 0 2545.89 2392.93 80.66 o 1 9 0 627.53 641.80 58.25 o 2 9 0 38.35 5.48 31.37 o 3 9 0 787.38 873.82 65.23 o 4 9 0 989.88 1017.72 49.29 o 5 9 0 2440.72 2451.68 67.71 o 6 9 0 1074.59 1089.41 44.31 o 7 9 0 1225.34 1118.79 56.26 o 8 9 0 466.75 425.71 49.29 o 9 9 0 1036.88 1078.96 58.75 o 10 9 0 174.08 210.61 40.83 o 11 9 0 0.82 24.90 30.87 o 12 9 0 901.72 899.71 80.16 o 13 9 0 21.53 40.83 42.32 o -10 10 0 157.29 129.95 57.26 o -9 10 0 115.31 99.63 37.11 o -8 10 0 160.61 157.49 36.76 o -7 10 0 564.30 614.67 54.57 o -6 10 0 970.31 899.43 62.49 o -5 10 0 2.55 24.47 25.79 o -4 10 0 344.88 271.86 49.79 o -3 10 0 709.71 699.56 72.20 o -2 10 0 1300.72 1251.23 91.12 o -1 10 0 1.64 5.48 30.87 o 0 10 0 99.22 95.10 36.35 o 1 10 0 2279.77 2281.90 119.00 o 2 10 0 270.56 246.46 44.81 o 3 10 0 3886.30 3622.75 151.86 o 4 10 0 2510.53 2013.52 305.71 o 5 10 0 1618.16 1617.19 56.26 o 6 10 0 4742.78 4570.76 129.46 o 7 10 0 147.06 156.84 28.88 o 8 10 0 778.34 717.48 48.79 o 9 10 0 1616.00 1549.98 72.69 o 10 10 0 265.08 269.86 37.84 o 11 10 0 1009.16 1055.06 83.15 o 12 10 0 512.20 494.92 66.22 o 13 10 0 84.42 147.38 51.78 o -9 11 0 49.13 45.31 53.28 o -8 11 0 1184.10 1382.68 119.50 o -7 11 0 75.93 73.69 48.30 o -6 11 0 11.32 -28.38 44.31 o -5 11 0 3042.59 3147.75 174.76 o -4 11 0 646.97 577.57 69.21 o -3 11 0 1024.58 1063.52 89.62 o -2 11 0 2172.71 2054.35 123.48 o -1 11 0 540.86 580.06 66.72 o 0 11 0 8024.88 7772.29 277.33 o 1 11 0 414.17 432.68 55.27 o 2 11 0 828.51 900.71 74.69 o 3 11 0 10332.14 10514.24 341.56 o 4 11 0 135.16 110.04 35.35 o 5 11 0 1789.96 1840.75 76.68 o 6 11 0 4169.86 4070.37 123.98 o 7 11 0 41.50 35.85 23.40 o 8 11 0 2531.88 2561.22 96.10 o 9 11 0 970.79 946.02 58.75 o 10 11 0 150.76 219.58 35.35 o 11 11 0 1763.00 1797.93 114.52 o 12 11 0 57.00 54.27 42.82 o -8 12 0 1251.96 1329.90 119.00 o -7 12 0 56.24 79.17 48.79 o -6 12 0 1840.11 1682.92 128.46 o -5 12 0 1417.21 1324.43 113.02 o -4 12 0 227.66 301.23 59.75 o -3 12 0 3225.49 3155.72 168.29 o -2 12 0 639.15 617.40 71.20 o -1 12 0 278.15 251.94 49.29 o 0 12 0 3002.87 3049.66 158.83 o 1 12 0 11.21 49.29 36.84 o 2 12 0 3402.45 3450.97 159.83 o 3 12 0 2373.28 2553.25 135.43 o 4 12 0 177.79 156.34 41.82 o 5 12 0 2810.36 2828.59 102.07 o 6 12 0 515.87 562.63 46.31 o 7 12 0 377.40 342.06 37.84 o 8 12 0 1952.83 1854.69 83.15 o 9 12 0 85.88 64.23 30.37 o 10 12 0 520.34 541.72 50.29 o 11 12 0 858.27 730.43 79.17 o -7 13 0 201.46 180.24 61.24 o -6 13 0 1508.43 1627.65 133.44 o -5 13 0 3.56 -15.44 46.31 o -4 13 0 1062.86 1095.39 101.57 o -3 13 0 1105.82 1146.18 102.57 o -2 13 0 27.16 4.98 37.34 o -1 13 0 2613.51 2372.51 139.41 o 0 13 0 1003.90 953.98 87.13 o 1 13 0 31.53 19.42 40.83 o 2 13 0 3537.30 3909.54 182.23 o 3 13 0 2.72 29.38 37.84 o 4 13 0 86.43 44.81 38.34 o 5 13 0 1925.93 1959.75 86.14 o 6 13 0 96.04 87.13 28.88 o 7 13 0 811.54 899.22 58.25 o 8 13 0 334.88 324.63 40.83 o 9 13 0 23.80 -8.96 28.88 o 10 13 0 752.68 780.71 60.25 o -5 14 0 88.36 112.03 57.26 o -4 14 0 1707.79 1808.39 136.43 o -3 14 0 240.28 254.43 64.23 o -2 14 0 4.32 -13.94 40.83 o -1 14 0 2384.95 2686.69 159.33 o 0 14 0 18.16 62.24 47.30 o 1 14 0 12.06 -12.45 38.84 o 2 14 0 786.27 944.52 87.13 o 3 14 0 245.12 218.58 51.28 o 4 14 0 540.89 477.99 64.73 o 5 14 0 195.48 165.80 33.86 o 6 14 0 0.11 -3.98 26.39 o 7 14 0 1211.86 1311.98 72.69 o 8 14 0 38.14 42.82 29.87 o 9 14 0 8.84 13.94 32.36 o -3 15 0 65.86 71.70 54.27 o -2 15 0 189.21 164.31 55.27 o -1 15 0 249.09 241.98 60.74 o 0 15 0 82.08 184.22 54.77 o 1 15 0 453.55 444.63 69.71 o 2 15 0 29.60 6.47 40.33 o 3 15 0 3.98 20.91 38.34 o 4 15 0 260.51 332.60 57.76 o 5 15 0 169.71 186.71 50.79 o 6 15 0 69.21 21.91 45.81 o 7 15 0 160.62 145.39 49.29 o -1 16 0 154.07 136.43 62.24 o 0 16 0 16.36 -5.97 47.80 o 1 16 0 111.73 165.80 57.76 o 2 16 0 469.53 459.07 74.19 o 3 16 0 29.90 31.37 45.81 o 4 16 0 2.12 1.00 44.81 o 5 16 0 165.45 169.79 54.77 o -4 -16 1 39.14 79.66 49.29 o -3 -16 1 1119.21 1389.15 117.51 o -2 -16 1 4.74 0.00 56.76 o -1 -16 1 760.05 727.44 90.12 o 0 -16 1 592.84 523.30 83.15 o -7 -15 1 229.63 202.15 55.27 o -6 -15 1 1044.24 998.80 92.11 o -5 -15 1 132.35 113.52 46.80 o -4 -15 1 895.42 862.37 87.63 o -3 -15 1 1316.88 1413.05 112.53 o -2 -15 1 233.62 207.13 58.25 o -1 -15 1 1713.27 1687.90 127.96 o 0 -15 1 314.63 261.90 61.24 o 1 -15 1 340.83 422.22 74.19 o 2 -15 1 1197.88 1458.36 129.46 o 3 -15 1 35.21 241.48 69.21 o -9 -14 1 373.70 378.41 65.72 o -8 -14 1 25.63 -17.92 41.33 o -7 -14 1 1183.93 1133.23 96.59 o -6 -14 1 423.48 436.16 62.24 o -5 -14 1 384.99 369.44 58.25 o -4 -14 1 1805.61 1987.14 128.46 o -3 -14 1 31.87 12.95 36.84 o -2 -14 1 828.88 865.86 83.65 o -1 -14 1 567.46 573.59 73.19 o 0 -14 1 214.87 193.19 53.28 o 1 -14 1 2833.22 3047.17 173.27 o 2 -14 1 68.50 145.39 51.78 o 3 -14 1 145.65 165.80 53.28 o 4 -14 1 1577.86 1655.53 135.43 o 5 -14 1 80.12 81.16 53.77 o -10 -13 1 1256.61 1355.79 79.17 o -9 -13 1 132.08 132.44 36.84 o -8 -13 1 284.42 274.84 40.83 o -7 -13 1 1446.67 1583.83 78.17 o -6 -13 1 42.95 55.77 26.89 o -5 -13 1 1587.97 1634.12 108.54 o -4 -13 1 650.37 634.33 71.70 o -3 -13 1 234.27 256.42 50.79 o -2 -13 1 2317.57 2268.45 135.43 o -1 -13 1 7.29 -17.92 37.84 o 0 -13 1 297.10 288.29 56.26 o 1 -13 1 2164.74 2162.40 135.93 o 2 -13 1 338.93 317.17 62.24 o 3 -13 1 871.08 855.40 89.62 o 4 -13 1 866.49 822.54 91.61 o 5 -13 1 199.72 155.35 56.26 o 6 -13 1 795.11 938.05 101.07 o 7 -13 1 2.55 23.90 50.29 o -11 -12 1 326.51 342.56 55.27 o -10 -12 1 410.14 338.08 57.76 o -9 -12 1 12.52 25.39 28.38 o -8 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