#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:24:27 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181039 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/19/2211939.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_2211939_Fobs loop_ _publ_author_name 'Li, Hui' 'Jiang, Shende' _publ_section_title ; (2-Methoxy-5-methylphenyl)(4-methoxyphenyl)iodonium trifluoroacetate ; _journal_coeditor_code SJ2177 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o83 _journal_page_last o85 _journal_volume 63 _journal_year 2007 _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 109.803 _cell_angle_gamma 90.000 _cell_length_a 12.8047 _cell_length_b 10.6197 _cell_length_c 14.3341 _exptl_crystal_F_000 920.00 _reflns_d_resolution_high 0.7986 _cod_data_source_file sj2177Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 61109B in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 336.36 _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 2732.80 2709.06 64.59 o 4 0 0 12708.04 12581.22 152.50 o 6 0 0 13959.50 14290.09 344.66 o 8 0 0 4183.48 4176.66 72.84 o 10 0 0 2094.87 2233.02 73.78 o 12 0 0 2225.29 2228.12 118.67 o 14 0 0 165.94 168.13 75.69 o 1 1 0 7823.32 8525.22 124.97 o 2 1 0 2761.84 2652.95 130.00 o 3 1 0 9412.76 9174.47 87.50 o 4 1 0 27.25 23.74 5.83 o 5 1 0 5350.37 5682.36 57.02 o 6 1 0 274.54 265.74 12.40 o 7 1 0 3571.48 3464.92 43.72 o 8 1 0 20.34 2.04 9.50 o 9 1 0 4613.27 4649.64 58.16 o 10 1 0 18.29 19.83 17.57 o 11 1 0 215.34 149.79 28.56 o 12 1 0 10.95 8.22 28.11 o 13 1 0 486.36 496.54 56.71 o 14 1 0 11.05 -26.67 43.47 o 15 1 0 467.81 348.17 95.22 o 0 2 0 113138.18 115539.88 2217.72 o 1 2 0 1296.10 1249.84 22.03 o 2 2 0 461.15 437.77 14.40 o 3 2 0 30.11 21.17 5.78 o 4 2 0 3470.81 3463.34 46.45 o 5 2 0 12.34 27.90 8.12 o 6 2 0 14227.82 14424.13 186.12 o 7 2 0 3984.57 3944.77 52.97 o 8 2 0 2594.35 2673.92 44.01 o 9 2 0 64.55 50.73 13.90 o 10 2 0 1709.42 1707.97 53.39 o 11 2 0 2.23 -4.86 23.83 o 12 2 0 1570.38 1437.12 56.59 o 13 2 0 0.42 -31.13 31.13 o 14 2 0 52.03 41.37 71.07 o 1 3 0 13525.69 14048.72 436.03 o 2 3 0 4393.56 4614.58 143.20 o 3 3 0 26047.99 27384.46 689.34 o 4 3 0 588.25 620.71 17.15 o 5 3 0 500.76 528.42 39.08 o 6 3 0 525.36 514.64 19.11 o 7 3 0 4576.75 4419.85 64.45 o 8 3 0 68.38 31.16 16.93 o 9 3 0 3971.98 3809.10 227.41 o 10 3 0 3.07 1.09 28.47 o 11 3 0 211.33 165.54 36.28 o 12 3 0 1.75 5.62 32.81 o 13 3 0 593.36 602.95 58.90 o 14 3 0 3.82 27.79 96.83 o 0 4 0 9387.17 9576.45 209.27 o 1 4 0 576.73 548.47 19.03 o 2 4 0 3946.74 4245.17 64.19 o 3 4 0 226.54 219.48 14.40 o 4 4 0 1279.61 1154.49 28.24 o 5 4 0 0.85 1.12 8.96 o 6 4 0 7035.83 6938.76 88.63 o 7 4 0 811.73 771.82 34.20 o 8 4 0 515.92 512.23 38.71 o 9 4 0 59.42 53.63 28.45 o 10 4 0 576.04 532.67 81.99 o 11 4 0 4.67 -8.49 30.60 o 12 4 0 702.72 794.87 59.19 o 13 4 0 3.06 -0.91 41.62 o 14 4 0 41.46 32.82 46.80 o 1 5 0 145.19 96.09 12.33 o 2 5 0 1786.92 1909.43 53.27 o 3 5 0 12579.38 12508.36 160.99 o 4 5 0 355.51 403.57 19.55 o 5 5 0 590.00 630.39 26.78 o 6 5 0 167.54 169.37 21.71 o 7 5 0 2519.58 2409.92 65.96 o 8 5 0 115.39 116.30 21.99 o 9 5 0 2590.58 2512.06 82.24 o 10 5 0 133.17 137.11 48.65 o 11 5 0 73.16 81.86 35.83 o 12 5 0 6.62 23.94 37.25 o 13 5 0 503.21 598.59 63.27 o 0 6 0 2909.80 2772.83 68.55 o 1 6 0 10.09 5.43 10.58 o 2 6 0 911.99 890.29 30.38 o 3 6 0 1.19 -19.81 19.81 o 4 6 0 1804.76 1683.88 40.36 o 5 6 0 143.60 179.04 25.90 o 6 6 0 3337.29 3432.14 73.38 o 7 6 0 49.69 47.08 20.59 o 8 6 0 252.74 289.07 30.67 o 9 6 0 0.44 12.71 27.88 o 10 6 0 361.34 428.75 95.16 o 11 6 0 17.16 20.70 35.53 o 12 6 0 419.67 551.96 90.83 o 13 6 0 4.85 -19.13 45.11 o 1 7 0 98.70 106.01 14.80 o 2 7 0 201.98 264.17 21.95 o 3 7 0 2221.36 2138.27 52.77 o 4 7 0 62.08 56.86 21.52 o 5 7 0 5.68 32.17 23.20 o 6 7 0 188.72 164.59 30.48 o 7 7 0 1049.39 913.94 41.61 o 8 7 0 38.27 46.04 25.62 o 9 7 0 543.05 663.63 55.84 o 10 7 0 38.29 56.17 36.40 o 11 7 0 3.04 -38.89 38.89 o 12 7 0 5.36 -2.19 46.82 o 0 8 0 4254.55 4206.29 118.56 o 1 8 0 237.83 311.82 22.60 o 2 8 0 413.86 479.88 27.74 o 3 8 0 4.39 8.19 21.73 o 4 8 0 696.73 614.27 40.18 o 5 8 0 19.01 40.02 36.86 o 6 8 0 1966.87 2026.09 218.92 o 7 8 0 1.40 35.63 31.30 o 8 8 0 460.74 482.09 49.79 o 9 8 0 27.17 12.48 35.24 o 10 8 0 203.64 193.17 68.52 o 11 8 0 44.23 -7.61 62.51 o 12 8 0 226.70 289.69 83.31 o 1 9 0 105.90 145.27 20.61 o 2 9 0 9.09 26.57 21.12 o 3 9 0 406.69 554.53 46.11 o 4 9 0 0.72 5.54 23.76 o 5 9 0 53.77 80.43 30.02 o 6 9 0 47.32 33.87 32.07 o 7 9 0 182.63 192.37 32.00 o 8 9 0 0.72 31.79 35.86 o 9 9 0 131.14 115.18 41.86 o 10 9 0 8.10 -32.22 41.41 o 11 9 0 5.66 21.38 45.07 o 0 10 0 1972.47 1890.28 83.08 o 1 10 0 353.83 434.69 37.80 o 2 10 0 105.31 163.68 28.14 o 3 10 0 51.91 31.42 24.78 o 4 10 0 107.57 91.92 26.98 o 5 10 0 24.16 68.92 33.33 o 6 10 0 361.30 373.82 46.66 o 7 10 0 33.40 62.24 29.84 o 8 10 0 41.37 86.53 40.22 o 9 10 0 0.30 -39.03 39.03 o 1 11 0 99.25 55.21 36.32 o 2 11 0 20.96 52.17 27.90 o 3 11 0 138.79 161.84 42.15 o 4 11 0 3.95 -28.67 28.67 o 5 11 0 16.89 32.87 31.11 o 6 11 0 4.99 -21.28 58.87 o 7 11 0 64.45 56.65 36.69 o 8 11 0 7.03 13.87 60.67 o 0 12 0 133.14 175.41 66.21 o 1 12 0 13.00 20.15 39.76 o 2 12 0 15.20 38.12 42.35 o 3 12 0 0.79 -4.77 31.71 o 4 12 0 3.07 26.12 44.29 o 5 12 0 0.06 -37.88 37.88 o 6 12 0 79.45 53.17 39.74 o 1 13 0 30.96 -44.96 44.96 o 2 13 0 67.82 84.43 45.83 o 3 13 0 51.25 3.86 46.18 o -15 0 1 227.58 189.16 77.19 o -13 0 1 1333.79 1266.48 96.83 o -11 0 1 69.51 19.72 26.45 o -9 0 1 7513.94 7636.16 115.80 o -7 0 1 13816.29 14982.61 189.31 o -5 0 1 1824.35 1751.75 34.24 o -3 0 1 752.78 828.10 19.35 o -1 0 1 14822.23 15970.88 323.09 o 1 0 1 83.33 73.61 11.32 o 3 0 1 11654.79 11556.09 173.22 o 5 0 1 357.51 340.77 16.09 o 7 0 1 173.46 142.55 16.01 o 9 0 1 4830.62 4803.77 109.95 o 11 0 1 223.05 248.16 55.41 o 13 0 1 527.76 541.14 84.01 o -15 1 1 13.77 -49.78 49.78 o -14 1 1 40.63 8.01 42.45 o -13 1 1 2.18 -38.10 38.10 o -12 1 1 2582.66 2555.20 69.86 o -11 1 1 0.72 -21.19 21.19 o -10 1 1 3852.51 3914.14 77.10 o -9 1 1 3.17 -7.57 11.23 o -8 1 1 182.47 175.86 13.02 o -7 1 1 76.55 53.45 9.16 o -6 1 1 17652.01 18244.77 156.34 o -5 1 1 540.30 564.10 13.44 o -4 1 1 4089.23 4214.56 42.45 o -3 1 1 1765.50 1762.28 20.94 o -2 1 1 5175.45 5347.01 116.61 o -1 1 1 97.71 112.33 7.48 o 0 1 1 36276.01 36381.65 503.29 o 1 1 1 485.34 491.25 14.63 o 2 1 1 42677.85 42646.74 803.27 o 3 1 1 5437.00 5769.04 68.07 o 4 1 1 7619.60 7685.37 102.93 o 5 1 1 139.84 128.35 10.15 o 6 1 1 18778.38 19357.74 183.48 o 7 1 1 14.13 3.97 11.19 o 8 1 1 546.71 497.21 21.38 o 9 1 1 65.01 58.07 17.23 o 10 1 1 1395.02 1353.75 41.31 o 11 1 1 4.15 -26.18 26.18 o 12 1 1 1554.05 1406.58 54.88 o 13 1 1 0.97 -13.52 43.17 o 14 1 1 152.82 139.57 53.27 o -15 2 1 305.41 326.90 84.59 o -14 2 1 9.73 -45.96 45.96 o -13 2 1 942.91 933.83 56.47 o -12 2 1 7.75 0.07 26.99 o -11 2 1 110.48 58.58 25.32 o -10 2 1 54.80 24.16 17.76 o -9 2 1 6013.69 6100.26 88.37 o -8 2 1 6.59 8.40 9.72 o -7 2 1 7502.46 7773.72 112.65 o -6 2 1 0.24 -7.07 7.07 o -5 2 1 861.98 816.45 18.97 o -4 2 1 860.37 897.39 22.08 o -3 2 1 8900.63 9252.26 301.42 o -2 2 1 2227.67 2357.72 47.60 o -1 2 1 38173.27 37285.25 694.95 o 0 2 1 1700.38 1575.85 30.47 o 1 2 1 808.97 825.21 21.97 o 2 2 1 111.25 117.71 7.77 o 3 2 1 16684.39 17222.70 176.59 o 4 2 1 746.72 846.15 23.65 o 5 2 1 2226.03 2303.60 37.61 o 6 2 1 313.11 333.19 16.05 o 7 2 1 1466.61 1487.50 30.35 o 8 2 1 8.71 -4.45 13.34 o 9 2 1 4723.69 4589.48 75.73 o 10 2 1 0.04 -22.14 22.14 o 11 2 1 75.45 60.42 27.01 o 12 2 1 8.01 -28.92 28.92 o 13 2 1 279.68 297.72 40.86 o 14 2 1 0.46 -71.18 71.18 o -14 3 1 1.16 -24.37 41.54 o -13 3 1 0.86 -2.34 102.03 o -12 3 1 972.39 872.83 85.05 o -11 3 1 48.02 51.40 31.45 o -10 3 1 2728.09 2757.53 83.57 o -9 3 1 99.27 74.98 20.02 o -8 3 1 194.45 199.78 22.10 o -7 3 1 400.04 411.24 19.15 o -6 3 1 14178.45 14455.87 157.96 o -5 3 1 680.64 662.67 19.45 o -4 3 1 7842.27 8069.11 105.27 o -3 3 1 873.67 792.21 24.55 o -2 3 1 966.08 953.17 20.74 o -1 3 1 235.82 185.33 17.24 o 0 3 1 16676.72 16311.39 251.11 o 1 3 1 675.14 685.09 25.48 o 2 3 1 13586.59 14526.46 175.65 o 3 3 1 211.95 202.85 11.75 o 4 3 1 3433.63 3306.49 47.65 o 5 3 1 29.87 20.62 9.00 o 6 3 1 9567.52 9814.20 116.11 o 7 3 1 87.01 54.78 13.12 o 8 3 1 1393.34 1325.34 40.80 o 9 3 1 95.73 135.40 43.39 o 10 3 1 168.95 174.67 35.58 o 11 3 1 23.56 -11.18 36.86 o 12 3 1 1252.62 1208.27 195.23 o 13 3 1 0.02 44.28 42.97 o 14 3 1 135.79 118.20 66.79 o -14 4 1 48.94 4.89 58.30 o -13 4 1 779.90 751.88 59.71 o -12 4 1 1.55 8.02 34.73 o -11 4 1 269.30 319.30 44.12 o -10 4 1 17.82 52.24 27.30 o -9 4 1 3434.91 3283.01 71.92 o -8 4 1 132.94 94.96 20.19 o -7 4 1 3974.67 3981.62 75.68 o -6 4 1 38.82 43.81 10.05 o -5 4 1 1249.47 1295.26 29.22 o -4 4 1 2.96 0.17 7.18 o -3 4 1 21443.50 21757.90 258.47 o -2 4 1 797.45 727.45 20.75 o -1 4 1 4198.96 3909.50 60.17 o 0 4 1 0.37 11.76 7.60 o 1 4 1 6730.66 6505.16 96.42 o 2 4 1 668.41 685.87 21.77 o 3 4 1 5278.96 4903.91 73.84 o 4 4 1 191.33 213.96 20.00 o 5 4 1 3315.67 3205.93 50.49 o 6 4 1 4.68 -1.35 11.02 o 7 4 1 1828.11 1751.24 46.86 o 8 4 1 6.10 17.17 24.57 o 9 4 1 4081.59 3999.96 105.93 o 10 4 1 11.39 -2.41 29.70 o 11 4 1 1.50 -16.49 46.97 o 12 4 1 2.39 -14.85 35.79 o 13 4 1 243.51 194.47 123.87 o 14 4 1 7.93 41.23 81.23 o -14 5 1 0.34 0.91 45.72 o -13 5 1 19.12 36.28 52.40 o -12 5 1 456.92 444.15 52.96 o -11 5 1 44.28 17.10 33.51 o -10 5 1 1137.04 1123.16 65.63 o -9 5 1 38.86 -14.35 25.61 o -8 5 1 9.48 14.17 28.12 o -7 5 1 80.60 69.89 19.17 o -6 5 1 3796.21 3742.13 73.55 o -5 5 1 13.39 15.09 16.36 o -4 5 1 4025.31 3727.21 60.78 o -3 5 1 580.43 613.99 26.87 o -2 5 1 653.88 699.03 27.74 o -1 5 1 3.36 9.61 8.50 o 0 5 1 13435.53 13251.20 169.55 o 1 5 1 526.71 577.89 22.18 o 2 5 1 8453.62 8906.50 121.89 o 3 5 1 85.96 67.28 13.26 o 4 5 1 2640.96 2781.04 53.30 o 5 5 1 54.99 46.72 11.98 o 6 5 1 5507.50 5526.50 95.04 o 7 5 1 71.72 90.68 20.21 o 8 5 1 807.79 814.46 78.17 o 9 5 1 0.22 -2.78 46.28 o 10 5 1 103.40 65.43 34.32 o 11 5 1 27.83 29.90 43.85 o 12 5 1 769.98 739.49 65.17 o 13 5 1 3.71 -42.00 64.42 o -13 6 1 344.62 360.80 57.44 o -12 6 1 5.71 -8.01 38.85 o -11 6 1 113.93 168.34 39.27 o -10 6 1 17.50 -11.74 32.12 o -9 6 1 1187.42 1193.99 55.35 o -8 6 1 157.42 184.92 26.52 o -7 6 1 1656.91 1684.32 51.89 o -6 6 1 38.70 40.87 21.51 o -5 6 1 428.85 491.13 35.16 o -4 6 1 362.32 427.03 22.04 o -3 6 1 9152.41 9098.59 126.06 o -2 6 1 1106.98 1144.53 32.14 o -1 6 1 4194.55 3913.96 67.83 o 0 6 1 94.89 100.72 16.25 o 1 6 1 1785.20 1754.47 37.11 o 2 6 1 179.03 213.49 21.58 o 3 6 1 4046.59 3925.65 69.15 o 4 6 1 232.93 226.13 19.81 o 5 6 1 786.51 739.46 33.15 o 6 6 1 22.66 22.43 17.92 o 7 6 1 406.13 413.39 31.51 o 8 6 1 346.51 399.08 45.13 o 9 6 1 1424.35 1443.34 65.98 o 10 6 1 0.09 -32.59 32.59 o 11 6 1 17.24 -8.05 55.70 o 12 6 1 0.77 9.12 41.39 o 13 6 1 87.65 84.86 49.79 o -13 7 1 0.13 14.71 51.40 o -12 7 1 281.59 257.73 52.17 o -11 7 1 46.66 57.49 37.95 o -10 7 1 339.94 320.25 47.47 o -9 7 1 7.72 17.81 24.23 o -8 7 1 173.37 178.00 28.46 o -7 7 1 161.81 159.78 27.33 o -6 7 1 4654.99 4261.65 105.98 o -5 7 1 19.82 64.34 23.04 o -4 7 1 1615.82 1538.32 57.82 o -3 7 1 0.61 -9.75 12.96 o -2 7 1 1363.37 1369.70 38.47 o -1 7 1 387.09 414.34 23.77 o 0 7 1 3271.73 3198.08 56.48 o 1 7 1 0.76 18.83 12.46 o 2 7 1 1727.53 1727.66 39.84 o 3 7 1 65.74 63.51 16.39 o 4 7 1 924.32 817.96 62.86 o 5 7 1 22.90 49.30 22.67 o 6 7 1 2846.36 2743.70 91.92 o 7 7 1 61.16 105.22 24.68 o 8 7 1 1036.79 1056.87 58.87 o 9 7 1 0.94 6.55 33.66 o 10 7 1 65.01 34.76 38.28 o 11 7 1 8.91 -1.57 55.06 o 12 7 1 249.43 345.07 65.00 o -12 8 1 0.06 45.71 48.53 o -11 8 1 0.78 -15.57 39.86 o -10 8 1 25.64 96.72 38.32 o -9 8 1 201.19 288.02 44.11 o -8 8 1 209.40 208.42 31.42 o -7 8 1 474.09 530.32 57.31 o -6 8 1 0.03 -16.53 27.33 o -5 8 1 4.55 10.74 23.81 o -4 8 1 77.60 167.13 30.19 o -3 8 1 556.70 561.73 45.53 o -2 8 1 14.25 39.41 16.27 o -1 8 1 2050.34 1934.04 51.58 o 0 8 1 646.39 641.44 27.69 o 1 8 1 156.44 128.50 18.35 o 2 8 1 209.29 274.33 22.20 o 3 8 1 2174.99 2265.58 72.95 o 4 8 1 424.45 525.72 39.97 o 5 8 1 10.31 10.07 25.53 o 6 8 1 0.15 18.94 22.89 o 7 8 1 141.91 118.25 28.06 o 8 8 1 18.65 -3.33 31.90 o 9 8 1 474.30 449.76 51.46 o 10 8 1 1.91 -20.77 39.17 o 11 8 1 31.21 91.71 73.84 o -11 9 1 20.45 -31.79 44.19 o -10 9 1 140.68 255.34 83.31 o -9 9 1 0.38 -20.52 36.64 o -8 9 1 5.92 10.27 28.82 o -7 9 1 3.08 -8.92 32.88 o -6 9 1 848.53 823.33 51.86 o -5 9 1 24.48 39.46 28.23 o -4 9 1 219.77 207.40 39.87 o -3 9 1 91.33 85.95 27.99 o -2 9 1 498.45 557.45 46.20 o -1 9 1 341.80 421.71 28.12 o 0 9 1 1453.66 1460.00 44.73 o 1 9 1 152.97 236.21 23.06 o 2 9 1 426.09 416.28 34.31 o 3 9 1 29.24 41.59 22.48 o 4 9 1 435.12 371.05 34.55 o 5 9 1 134.67 157.20 34.73 o 6 9 1 731.83 787.40 47.40 o 7 9 1 37.77 51.61 36.53 o 8 9 1 157.65 181.19 43.74 o 9 9 1 42.48 59.95 39.35 o 10 9 1 89.35 81.32 62.46 o -10 10 1 0.20 -7.83 44.52 o -9 10 1 126.72 124.19 52.12 o -8 10 1 99.37 132.39 36.57 o -7 10 1 234.40 204.77 44.53 o -6 10 1 2.61 -0.19 33.38 o -5 10 1 33.10 -28.74 28.74 o -4 10 1 23.16 39.15 30.85 o -3 10 1 136.69 126.45 34.33 o -2 10 1 100.12 25.82 39.92 o -1 10 1 316.39 313.94 33.23 o 0 10 1 262.35 304.50 44.45 o 1 10 1 23.13 37.38 24.05 o 2 10 1 63.20 56.70 31.45 o 3 10 1 386.66 387.75 35.61 o 4 10 1 8.53 74.79 27.01 o 5 10 1 58.71 74.94 39.02 o 6 10 1 0.18 -5.73 27.86 o 7 10 1 4.05 -26.66 35.87 o 8 10 1 2.61 -6.08 38.83 o 9 10 1 133.76 138.67 49.56 o -8 11 1 0.34 -6.15 45.98 o -7 11 1 17.58 155.08 46.09 o -6 11 1 123.13 34.29 38.95 o -5 11 1 6.06 11.98 47.78 o -4 11 1 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