#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:21:17 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180779 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/10/2011035.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_2011035_Fobs loop_ _publ_author_name 'Schulze-Matth\"ai, Kerstin' 'Bendig, J\"urgen' 'Neubauer, Petra' 'Ziemer, Burkhard' _publ_section_title ; Dimethylphenylsulfonium trifluoromethanesulfonate and methyldiphenylsulfonium trifluoromethanesulfonate ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first e257 _journal_page_last e258 _journal_volume 56 _journal_year 2000 _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 108.205 _cell_angle_gamma 90.000 _cell_length_a 13.6590 _cell_length_b 10.0447 _cell_length_c 9.4366 _exptl_crystal_F_000 592.00 _reflns_d_resolution_high 0.8255 _cod_data_source_file qa0284Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SCHULZ1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 101.91 _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 3 0 0 3266.82 3606.25 88.38 o 5 0 0 5891.74 7199.52 29.38 o 6 0 0 1902.27 2250.06 73.41 o 7 0 0 3440.28 4187.49 130.37 o 8 0 0 230.73 273.74 10.56 o 9 0 0 220.48 221.26 8.51 o 10 0 0 41.19 43.32 4.30 o 11 0 0 70.42 73.73 8.33 o 12 0 0 6.35 2.33 3.23 o 13 0 0 0.54 0.52 2.29 o 14 0 0 8.13 1.49 3.96 o 15 0 0 12.12 20.23 4.73 o 1 1 0 60.96 61.86 3.19 o 2 1 0 618.78 456.56 24.00 o 3 1 0 3408.50 3380.64 75.26 o 4 1 0 2766.00 3006.65 126.30 o 5 1 0 105.78 159.38 5.78 o 6 1 0 77.89 97.30 2.80 o 7 1 0 1.29 2.79 1.72 o 8 1 0 1.51 4.48 1.32 o 9 1 0 650.86 761.37 28.93 o 10 1 0 418.24 444.21 22.45 o 11 1 0 178.83 177.44 8.05 o 12 1 0 291.22 291.17 11.50 o 13 1 0 197.38 205.97 11.66 o 14 1 0 350.07 403.36 34.99 o 15 1 0 37.37 26.96 2.87 o 0 2 0 4162.98 4400.14 62.61 o 1 2 0 2034.62 1892.91 38.30 o 2 2 0 847.30 878.86 41.18 o 3 2 0 9673.79 7964.67 31.80 o 4 2 0 3064.09 3106.03 161.23 o 5 2 0 7142.31 7695.61 255.09 o 6 2 0 1394.90 1507.42 56.49 o 7 2 0 35.17 29.70 2.29 o 8 2 0 38.72 42.17 5.03 o 9 2 0 979.07 994.30 47.45 o 10 2 0 3.90 9.42 2.42 o 11 2 0 326.60 321.70 17.53 o 12 2 0 14.25 19.41 2.68 o 13 2 0 0.54 2.16 2.90 o 14 2 0 81.49 77.16 4.24 o 15 2 0 229.78 252.09 11.98 o 1 3 0 888.00 786.18 16.34 o 2 3 0 23.79 29.94 1.99 o 3 3 0 1148.00 1146.01 58.08 o 4 3 0 95.30 84.76 5.29 o 5 3 0 38.50 50.34 2.49 o 6 3 0 2330.89 2301.42 100.16 o 7 3 0 5.88 8.24 2.09 o 8 3 0 322.28 332.40 8.55 o 9 3 0 267.90 252.79 9.45 o 10 3 0 1114.12 1091.86 48.12 o 11 3 0 34.81 55.53 3.06 o 12 3 0 833.95 782.23 64.65 o 13 3 0 269.88 332.82 15.75 o 14 3 0 457.56 503.17 16.49 o 15 3 0 81.21 93.05 6.93 o 0 4 0 224.76 332.17 18.75 o 1 4 0 1056.08 1096.95 33.19 o 2 4 0 1173.83 1084.12 35.91 o 3 4 0 495.64 599.22 63.49 o 4 4 0 228.85 208.70 11.13 o 5 4 0 3167.94 3028.86 149.85 o 6 4 0 671.25 658.94 32.24 o 7 4 0 612.29 538.24 28.87 o 8 4 0 2096.79 2112.86 28.54 o 9 4 0 94.97 109.96 3.65 o 10 4 0 46.47 41.95 2.86 o 11 4 0 204.63 209.80 9.74 o 12 4 0 445.61 439.51 24.69 o 13 4 0 26.30 26.62 3.33 o 14 4 0 222.28 201.84 9.41 o 1 5 0 976.08 1077.47 34.97 o 2 5 0 605.66 609.04 11.38 o 3 5 0 311.69 294.27 11.36 o 4 5 0 159.22 125.35 6.44 o 5 5 0 1091.51 971.40 49.54 o 6 5 0 14.89 10.05 2.29 o 7 5 0 77.32 81.80 4.67 o 8 5 0 22.90 28.73 2.15 o 9 5 0 686.58 716.37 21.41 o 10 5 0 462.02 508.54 12.42 o 11 5 0 28.75 27.45 2.45 o 12 5 0 25.74 25.61 2.45 o 13 5 0 9.80 9.84 2.68 o 14 5 0 22.57 18.85 3.53 o 0 6 0 38.46 20.97 4.92 o 1 6 0 82.05 74.48 4.03 o 2 6 0 25.19 34.77 1.94 o 3 6 0 0.82 -1.41 1.87 o 4 6 0 89.88 79.77 4.49 o 5 6 0 31.96 35.06 2.29 o 6 6 0 130.76 127.61 7.10 o 7 6 0 195.78 202.73 11.84 o 8 6 0 21.34 16.96 1.95 o 9 6 0 20.48 24.09 2.16 o 10 6 0 0.01 -1.55 2.30 o 11 6 0 93.30 91.64 3.39 o 12 6 0 1.82 1.58 2.88 o 13 6 0 1.12 3.60 2.88 o 1 7 0 849.58 818.30 38.84 o 2 7 0 1028.90 1069.47 49.39 o 3 7 0 87.33 77.91 3.25 o 4 7 0 289.55 301.27 12.01 o 5 7 0 898.86 871.12 31.62 o 6 7 0 139.25 130.00 3.75 o 7 7 0 61.14 63.13 3.77 o 8 7 0 203.28 211.25 6.95 o 9 7 0 477.40 443.76 38.65 o 10 7 0 150.77 141.67 8.66 o 11 7 0 16.80 14.41 2.20 o 12 7 0 112.85 112.49 4.35 o 0 8 0 51.93 74.31 5.33 o 1 8 0 134.81 122.01 4.13 o 2 8 0 5.74 6.56 2.17 o 3 8 0 226.97 192.73 7.11 o 4 8 0 10.03 9.90 1.86 o 5 8 0 510.67 530.19 19.56 o 6 8 0 52.73 48.23 2.87 o 7 8 0 265.85 256.99 11.37 o 8 8 0 917.81 809.73 96.72 o 9 8 0 40.09 44.96 2.75 o 10 8 0 18.25 16.96 2.21 o 11 8 0 246.56 262.24 14.68 o 1 9 0 0.20 0.00 2.17 o 2 9 0 26.40 39.76 3.28 o 3 9 0 26.79 28.34 2.62 o 4 9 0 0.11 2.64 2.39 o 5 9 0 0.16 -1.44 2.55 o 6 9 0 125.03 107.67 7.48 o 7 9 0 110.45 134.71 7.44 o 8 9 0 9.05 9.02 2.96 o 9 9 0 411.33 419.97 30.60 o 10 9 0 113.61 110.78 7.18 o 0 10 0 519.76 569.28 60.66 o 1 10 0 127.87 135.15 7.35 o 2 10 0 16.36 21.92 2.65 o 3 10 0 264.81 270.53 12.62 o 4 10 0 117.43 129.25 7.73 o 5 10 0 52.53 50.31 4.65 o 6 10 0 44.92 56.96 4.09 o 7 10 0 5.63 6.57 3.07 o 8 10 0 48.02 61.49 3.02 o 1 11 0 157.82 182.46 9.21 o 2 11 0 296.24 274.92 21.79 o 3 11 0 98.99 101.87 7.06 o 4 11 0 13.32 14.53 3.05 o 5 11 0 107.73 106.06 7.47 o 6 11 0 204.80 197.92 11.67 o 0 12 0 1464.50 1466.39 42.44 o 1 12 0 85.58 87.03 3.80 o 2 12 0 233.90 222.31 9.25 o -16 1 1 303.61 264.05 7.35 o -15 1 1 1.89 3.15 2.70 o -14 1 1 401.89 469.59 25.98 o -13 1 1 76.65 85.50 3.73 o -12 1 1 468.03 410.27 21.45 o -11 1 1 498.49 564.24 24.18 o -10 1 1 1901.79 1956.56 75.87 o -9 1 1 4.57 9.50 1.94 o -8 1 1 0.35 1.51 1.64 o -7 1 1 2332.40 2730.79 107.88 o -6 1 1 3664.68 3482.50 259.69 o -5 1 1 2568.91 3302.99 34.83 o -4 1 1 1511.62 1357.91 47.24 o -3 1 1 9729.70 9796.49 37.73 o -2 1 1 1674.06 1722.00 63.18 o -1 1 1 1829.19 1669.79 63.38 o 0 1 1 49.40 42.14 2.84 o 1 1 1 635.46 791.66 34.75 o 2 1 1 411.87 400.47 27.28 o 3 1 1 19.31 6.95 1.54 o 4 1 1 4142.38 4703.13 140.00 o 5 1 1 1392.14 1542.79 44.38 o 6 1 1 3577.58 3926.71 184.96 o 7 1 1 1718.10 1849.69 59.00 o 8 1 1 140.64 135.63 8.63 o 9 1 1 1435.65 1497.80 87.49 o 10 1 1 2459.87 2687.98 135.95 o 11 1 1 16.61 25.38 2.79 o 12 1 1 277.06 287.43 25.60 o 13 1 1 717.48 836.93 71.83 o 14 1 1 701.45 829.94 113.58 o 15 1 1 201.56 215.91 22.14 o -15 2 1 110.20 93.36 4.75 o -14 2 1 25.80 20.43 3.26 o -13 2 1 175.79 156.52 9.41 o -12 2 1 28.59 38.32 2.10 o -11 2 1 12.31 12.99 2.44 o -10 2 1 0.04 3.02 2.29 o -9 2 1 101.44 130.13 8.21 o -8 2 1 313.01 330.12 13.80 o -7 2 1 1613.44 1965.80 93.13 o -6 2 1 100.25 101.98 3.15 o -5 2 1 2756.31 3356.20 75.44 o -4 2 1 1726.98 1940.05 102.05 o -3 2 1 1226.86 1054.06 128.61 o -2 2 1 7600.14 6538.27 204.04 o -1 2 1 3252.20 3235.64 175.97 o 1 2 1 2568.94 2508.11 97.85 o 2 2 1 604.35 489.60 24.96 o 3 2 1 113.62 109.58 6.99 o 4 2 1 1326.30 1075.19 89.97 o 5 2 1 2110.98 2138.62 130.33 o 6 2 1 829.32 873.96 26.06 o 7 2 1 827.38 862.72 33.62 o 8 2 1 3.39 4.95 2.25 o 9 2 1 544.15 555.61 34.15 o 10 2 1 6.35 5.06 2.10 o 11 2 1 163.89 171.00 9.64 o 12 2 1 15.53 16.74 3.42 o 13 2 1 72.70 75.43 3.60 o 14 2 1 118.45 118.38 10.65 o -15 3 1 6.75 10.41 2.65 o -14 3 1 34.38 29.56 3.10 o -13 3 1 33.52 28.35 3.47 o -12 3 1 28.05 29.39 2.99 o -11 3 1 62.15 63.62 3.61 o -10 3 1 16.51 16.79 2.62 o -9 3 1 302.02 313.20 16.23 o -8 3 1 39.72 33.72 2.36 o -7 3 1 228.64 237.62 19.24 o -6 3 1 7.43 8.44 2.59 o -5 3 1 1398.87 1298.98 68.16 o -4 3 1 1124.58 1058.71 53.00 o -3 3 1 284.59 211.90 10.86 o -2 3 1 1498.39 1351.31 61.34 o -1 3 1 5509.13 5703.63 202.58 o 0 3 1 548.95 647.69 12.54 o 1 3 1 157.78 124.43 8.42 o 2 3 1 7814.20 7869.46 318.39 o 3 3 1 99.77 100.51 4.63 o 4 3 1 10385.67 9964.71 523.09 o 5 3 1 1351.18 1317.54 67.85 o 6 3 1 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o -1 8 8 10.84 11.13 2.81 o 0 8 8 435.49 397.39 16.09 o -13 1 9 44.77 49.71 3.48 o -12 1 9 8.96 15.48 3.11 o -11 1 9 1.18 3.45 3.11 o -10 1 9 2.95 2.30 2.96 o -9 1 9 22.04 18.25 2.64 o -8 1 9 116.05 108.94 4.84 o -7 1 9 258.42 246.15 6.25 o -6 1 9 0.54 -0.74 2.49 o -5 1 9 287.58 249.00 8.11 o -4 1 9 419.06 391.61 23.35 o -3 1 9 518.46 641.04 20.10 o -2 1 9 845.59 828.99 36.02 o -1 1 9 1038.83 1043.07 21.00 o 0 1 9 86.59 86.32 7.69 o 1 1 9 342.22 301.25 22.15 o -13 2 9 0.01 3.68 2.54 o -12 2 9 142.74 127.24 6.68 o -11 2 9 288.37 309.95 11.14 o -10 2 9 298.02 364.15 18.09 o -9 2 9 0.58 2.32 3.14 o -8 2 9 954.26 1003.57 53.34 o -7 2 9 232.60 275.14 11.11 o -6 2 9 14.37 7.33 2.48 o -5 2 9 16.03 15.81 2.44 o -4 2 9 23.24 39.63 2.57 o -3 2 9 478.23 570.38 17.98 o -2 2 9 5.66 6.62 2.68 o -1 2 9 719.96 743.09 7.43 o 0 2 9 36.10 34.84 5.73 o 1 2 9 16.64 13.41 5.42 o 2 2 9 4.26 4.34 6.02 o -12 3 9 465.85 427.73 31.10 o -11 3 9 0.42 2.04 2.64 o -10 3 9 291.53 310.59 12.06 o -9 3 9 155.18 159.92 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4.90 o -2 5 9 335.11 310.34 8.37 o -1 5 9 10.30 10.05 2.63 o 0 5 9 1.28 0.75 2.90 o 1 5 9 11.21 7.54 4.09 o 2 5 9 13.18 7.65 5.71 o 3 5 9 41.90 37.60 5.34 o -9 6 9 5.78 -0.03 4.27 o -8 6 9 43.08 29.94 2.73 o -7 6 9 161.11 151.05 5.65 o -6 6 9 144.04 146.22 11.66 o -5 6 9 0.50 1.37 3.02 o -4 6 9 321.32 293.20 15.05 o -3 6 9 396.40 432.83 14.04 o -2 6 9 256.36 300.07 16.39 o -1 6 9 19.47 23.82 4.16 o 0 6 9 758.76 775.67 22.99 o 1 6 9 329.65 319.83 10.90 o -7 7 9 86.65 77.66 3.57 o -6 7 9 0.02 0.87 3.61 o -5 7 9 8.80 11.64 3.24 o -4 7 9 5.85 10.77 3.70 o -3 7 9 45.66 51.55 3.36 o -2 7 9 0.25 0.99 2.97 o -1 7 9 1.97 2.29 3.73 o -12 0 10 405.61 343.42 30.09 o -11 0 10 261.96 286.11 18.51 o -10 0 10 228.69 279.53 9.13 o -9 0 10 109.46 99.53 6.10 o -8 0 10 1443.78 1480.71 89.41 o -7 0 10 85.20 110.61 4.95 o -6 0 10 89.91 66.73 5.76 o -5 0 10 415.59 429.09 22.85 o -4 0 10 238.98 290.91 37.49 o -3 0 10 321.47 364.24 39.45 o -2 0 10 577.98 713.48 84.92 o -1 0 10 730.45 680.31 11.63 o 0 0 10 19.60 0.42 7.30 o -12 1 10 37.81 22.51 3.25 o -11 1 10 8.81 9.04 2.35 o -10 1 10 0.14 1.88 2.49 o -9 1 10 36.05 29.70 3.32 o -8 1 10 59.49 43.96 3.98 o -7 1 10 0.14 0.37 2.98 o -6 1 10 82.03 67.45 3.94 o -5 1 10 2.08 6.17 2.34 o -4 1 10 12.55 11.19 2.97 o -3 1 10 18.82 23.70 3.03 o -2 1 10 310.37 313.50 15.12 o -1 1 10 41.81 53.23 3.85 o 0 1 10 34.63 33.86 5.24 o -11 2 10 12.61 17.91 3.07 o -10 2 10 2.28 0.64 2.73 o -9 2 10 38.76 37.39 3.18 o -8 2 10 127.21 148.95 5.80 o -7 2 10 77.01 86.74 5.93 o -6 2 10 44.70 33.23 3.19 o -5 2 10 250.26 261.56 7.79 o -4 2 10 15.70 21.68 2.74 o -3 2 10 72.24 75.01 4.46 o -2 2 10 20.54 21.73 3.08 o -1 2 10 2.47 9.63 3.27 o 0 2 10 32.64 29.66 5.13 o 1 2 10 217.25 229.77 33.79 o -11 3 10 0.21 4.19 2.71 o -10 3 10 4.99 -0.28 3.18 o -9 3 10 28.11 8.26 2.66 o -8 3 10 2.36 1.00 2.50 o -7 3 10 3.25 5.14 2.62 o -6 3 10 2.93 -0.94 2.79 o -5 3 10 68.55 51.79 3.19 o -4 3 10 87.23 91.97 5.65 o -3 3 10 0.85 0.57 2.53 o -2 3 10 337.31 327.33 10.65 o -1 3 10 35.15 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