#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/75/2237515.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_2237515_Fobs loop_ _publ_author_name 'Brus, Diana Malgorzata' 'Czyrko, Justyna' 'Brzezinski, Krzysztof' _publ_section_title ; Tetraethylammonium toluene-4-sulfonate ; _journal_coeditor_code KP2445 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o324 _journal_volume 69 _journal_year 2013 _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 97.294 _cell_angle_gamma 90.000 _cell_length_a 16.8771 _cell_length_b 7.5371 _cell_length_c 26.2404 _exptl_crystal_F_000 1312.00 _reflns_d_resolution_high 0.8201 _[local]_cod_data_source_file kp2445Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 395.31 _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 4 0 0 10528.43 9876.73 72.26 o 6 0 0 17.29 14.14 3.67 o 8 0 0 7630.97 7827.66 89.55 o 10 0 0 5.81 18.85 6.81 o 12 0 0 2283.14 2320.86 64.41 o 14 0 0 46.57 102.11 15.71 o 16 0 0 1876.76 1849.04 76.98 o 18 0 0 0.00 14.14 9.95 o 20 0 0 636.82 612.68 63.89 o 1 1 0 1814.29 1779.39 25.14 o 2 1 0 112.96 127.25 6.28 o 3 1 0 10.19 278.59 9.43 o 4 1 0 9611.86 8867.64 63.89 o 5 1 0 1122.73 1090.26 22.52 o 6 1 0 94.28 142.96 8.90 o 7 1 0 3234.61 3400.12 47.13 o 8 1 0 9926.79 9498.65 86.40 o 9 1 0 1257.41 1320.67 33.51 o 10 1 0 13.29 39.80 5.76 o 11 1 0 26.10 28.28 4.71 o 12 1 0 839.50 1263.07 50.79 o 13 1 0 341.22 311.05 19.90 o 14 1 0 19.63 9.43 3.67 o 15 1 0 538.48 488.57 27.75 o 16 1 0 1468.17 1403.41 44.51 o 17 1 0 7.81 17.28 7.33 o 18 1 0 0.75 0.00 7.33 o 19 1 0 3.74 13.09 5.76 o 20 1 0 33.27 27.23 7.85 o 0 2 0 156266.58 150983.48 421.55 o 1 2 0 30738.06 34466.20 149.77 o 2 2 0 3989.68 4029.56 48.18 o 3 2 0 2639.85 3256.11 38.75 o 4 2 0 25748.66 25906.99 109.44 o 5 2 0 177.19 167.57 7.85 o 6 2 0 39.49 26.71 3.67 o 7 2 0 187.84 214.70 12.04 o 8 2 0 56.29 45.03 5.76 o 9 2 0 1622.57 1594.54 36.66 o 10 2 0 332.39 344.04 17.80 o 11 2 0 125.50 152.38 13.09 o 12 2 0 5286.94 5146.00 77.50 o 13 2 0 9.35 16.76 4.71 o 14 2 0 10.18 21.99 6.81 o 15 2 0 87.05 82.21 12.57 o 16 2 0 1693.22 1623.34 59.17 o 17 2 0 293.17 297.44 26.18 o 18 2 0 5.82 -1.57 5.76 o 19 2 0 60.01 59.70 8.90 o 1 3 0 714.31 750.40 21.47 o 2 3 0 3098.72 3002.14 47.65 o 3 3 0 1322.86 2486.86 31.94 o 4 3 0 234.91 370.23 17.80 o 5 3 0 2312.06 2780.63 44.51 o 6 3 0 136.66 237.74 9.95 o 7 3 0 1969.05 2210.36 36.13 o 8 3 0 9094.11 9162.46 80.64 o 9 3 0 3913.62 4079.30 72.26 o 10 3 0 179.92 213.13 16.76 o 11 3 0 1149.37 1086.59 40.85 o 12 3 0 3346.78 3381.27 74.36 o 13 3 0 787.83 698.04 35.09 o 14 3 0 88.78 70.17 11.52 o 15 3 0 674.86 666.62 37.18 o 16 3 0 363.59 423.64 30.37 o 17 3 0 10.06 12.57 7.85 o 18 3 0 0.12 11.00 7.85 o 19 3 0 2.04 0.52 11.52 o 0 4 0 845.80 694.37 36.13 o 1 4 0 2229.22 3133.58 55.51 o 2 4 0 186.00 359.23 17.28 o 3 4 0 9475.45 9258.82 74.88 o 4 4 0 5298.85 5653.95 77.50 o 5 4 0 1256.20 1390.84 39.27 o 6 4 0 20.55 63.36 8.90 o 7 4 0 930.81 893.89 34.04 o 8 4 0 495.70 516.85 25.66 o 9 4 0 201.47 166.52 15.19 o 10 4 0 646.21 590.69 29.85 o 11 4 0 249.48 323.10 23.04 o 12 4 0 955.00 827.91 38.23 o 13 4 0 690.25 726.32 37.18 o 14 4 0 0.65 33.51 9.95 o 15 4 0 379.94 407.93 34.56 o 16 4 0 1098.71 1004.38 56.56 o 17 4 0 52.61 52.89 11.52 o 18 4 0 0.22 -0.52 8.38 o 1 5 0 390.06 472.86 23.56 o 2 5 0 2468.90 2227.65 50.79 o 3 5 0 363.07 680.76 27.23 o 4 5 0 2208.20 2055.36 47.13 o 5 5 0 2341.03 2363.80 57.08 o 6 5 0 1374.29 1435.35 45.56 o 7 5 0 18.29 192.18 17.80 o 8 5 0 1865.21 1802.96 53.94 o 9 5 0 751.07 790.20 40.85 o 10 5 0 271.59 297.96 25.66 o 11 5 0 790.51 833.67 45.03 o 12 5 0 226.93 337.76 29.85 o 13 5 0 303.77 339.85 30.90 o 14 5 0 2.11 9.95 6.81 o 15 5 0 955.35 939.97 54.98 o 16 5 0 373.66 455.58 39.27 o 17 5 0 76.63 125.15 21.99 o 0 6 0 3451.95 4037.94 108.92 o 1 6 0 5650.87 5433.49 91.64 o 2 6 0 1453.98 1771.54 50.27 o 3 6 0 3930.88 3955.72 76.45 o 4 6 0 1.09 24.61 6.81 o 5 6 0 2.37 14.66 8.38 o 6 6 0 958.84 953.06 37.18 o 7 6 0 94.88 104.73 13.62 o 8 6 0 629.22 540.42 36.13 o 9 6 0 0.37 20.95 5.76 o 10 6 0 29.63 16.76 7.85 o 11 6 0 37.61 50.79 14.14 o 12 6 0 37.38 872.42 69.12 o 13 6 0 273.54 289.58 34.56 o 14 6 0 147.40 155.53 26.71 o 15 6 0 305.79 306.86 38.23 o 1 7 0 58.94 206.85 26.71 o 2 7 0 869.17 783.92 48.18 o 3 7 0 1099.55 868.23 59.17 o 4 7 0 1408.03 1299.20 59.17 o 5 7 0 419.17 546.70 38.75 o 6 7 0 2095.64 2284.72 89.02 o 7 7 0 317.86 344.04 31.42 o 8 7 0 1066.89 987.10 53.94 o 9 7 0 617.75 588.07 49.75 o 10 7 0 0.43 0.52 17.28 o 11 7 0 8.88 7.33 7.85 o 12 7 0 89.69 81.69 22.52 o 13 7 0 113.98 180.66 37.18 o 0 8 0 127.98 206.85 52.89 o 1 8 0 3493.21 3453.53 147.15 o 2 8 0 143.44 428.88 42.94 o 3 8 0 617.14 695.42 56.56 o 4 8 0 0.69 28.80 11.00 o 5 8 0 163.97 165.48 25.66 o 6 8 0 803.64 695.94 60.22 o 7 8 0 76.22 62.84 18.33 o 8 8 0 60.88 49.75 14.14 o 9 8 0 51.98 19.90 12.57 o 10 8 0 381.19 343.00 42.94 o 1 9 0 162.67 299.53 43.99 o 2 9 0 111.15 138.77 32.99 o 3 9 0 152.08 74.36 16.23 o 4 9 0 46.40 29.32 8.90 o -19 0 1 4.36 11.00 8.38 o -17 0 1 110.34 145.05 22.52 o -15 0 1 2.42 2.62 7.85 o -13 0 1 59.22 117.30 15.71 o -11 0 1 2.01 7.33 4.71 o -9 0 1 3442.80 3800.19 68.60 o -7 0 1 57.31 54.46 7.33 o -5 0 1 13755.92 12428.00 96.88 o -3 0 1 7.55 40.32 4.71 o 3 0 1 7283.14 6678.75 74.88 o 5 0 1 53.61 52.89 5.76 o 7 0 1 6042.57 5910.54 70.17 o 9 0 1 5.47 7.33 2.62 o 11 0 1 4472.59 4752.21 87.97 o 13 0 1 60.10 49.22 11.00 o 15 0 1 5690.53 5420.40 112.06 o 17 0 1 3.31 25.14 11.52 o 19 0 1 55.47 36.13 14.14 o -20 1 1 44.43 41.37 9.43 o -19 1 1 2.92 5.24 6.28 o -18 1 1 70.13 77.50 13.62 o -17 1 1 2319.06 2158.52 62.84 o -16 1 1 313.18 298.49 21.99 o -15 1 1 113.72 108.92 12.57 o -14 1 1 915.53 793.34 32.99 o -13 1 1 8.09 15.19 4.71 o -12 1 1 33.61 38.23 6.81 o -11 1 1 32.91 28.80 5.24 o -10 1 1 314.27 360.80 18.33 o -9 1 1 67.07 125.68 9.95 o -8 1 1 286.31 365.51 16.23 o -7 1 1 152.02 197.42 11.52 o -6 1 1 3119.55 3235.69 42.42 o -5 1 1 10.68 13.09 3.67 o -4 1 1 4066.48 4412.88 41.37 o -3 1 1 136.08 151.34 6.81 o -2 1 1 2496.08 2676.42 25.14 o -1 1 1 10074.28 11348.74 89.55 o 0 1 1 232.33 343.52 13.62 o 1 1 1 67.18 81.17 5.24 o 2 1 1 5145.50 5557.59 43.46 o 3 1 1 77392.77 74051.68 161.29 o 4 1 1 5844.84 5859.75 49.75 o 5 1 1 41.47 59.70 5.76 o 6 1 1 1612.67 1503.43 30.90 o 7 1 1 1426.62 1368.84 31.94 o 8 1 1 1583.52 1586.16 37.18 o 9 1 1 59.97 63.36 7.33 o 10 1 1 623.11 618.44 24.09 o 11 1 1 79.18 84.31 9.43 o 12 1 1 39.01 31.94 6.28 o 13 1 1 0.48 -2.09 4.71 o 14 1 1 24.27 28.28 6.81 o 15 1 1 1015.55 1009.09 38.75 o 16 1 1 181.16 163.91 16.76 o 17 1 1 35.88 54.46 10.47 o 18 1 1 175.36 157.10 17.80 o 19 1 1 585.58 612.68 39.27 o 20 1 1 63.98 48.18 10.47 o -19 2 1 0.01 22.52 7.85 o -18 2 1 101.80 86.93 14.14 o -17 2 1 351.59 292.73 25.66 o -16 2 1 44.85 50.27 9.95 o -15 2 1 45.94 48.70 9.43 o -14 2 1 78.01 67.55 10.47 o -13 2 1 583.77 603.26 31.94 o -12 2 1 608.21 559.27 25.14 o -11 2 1 33.84 46.08 6.81 o -10 2 1 861.80 983.43 30.37 o -9 2 1 6576.77 6128.38 73.84 o -8 2 1 633.98 691.23 23.04 o -7 2 1 56.13 69.65 6.81 o -6 2 1 1022.90 1059.89 24.61 o -5 2 1 686.16 521.56 15.19 o -4 2 1 997.47 1406.55 25.66 o -3 2 1 273.94 329.38 9.95 o -1 2 1 2107.40 1861.61 29.32 o 0 2 1 9481.72 11423.62 71.22 o 1 2 1 9429.55 9387.11 57.08 o 2 2 1 16272.92 17255.61 116.78 o 3 2 1 1.54 19.38 3.14 o 4 2 1 4677.54 5104.11 51.84 o 5 2 1 513.46 487.00 14.66 o 6 2 1 730.78 854.61 21.47 o 7 2 1 1565.40 1447.92 30.37 o 8 2 1 7.98 6.81 3.14 o 9 2 1 52.10 103.68 8.90 o 10 2 1 1993.85 1965.82 42.94 o 11 2 1 6855.52 7499.85 90.59 o 12 2 1 1012.30 1037.37 34.56 o 13 2 1 0.43 -4.19 6.28 o 14 2 1 314.28 326.76 24.61 o 15 2 1 776.11 743.60 38.23 o 16 2 1 0.96 3.14 5.24 o 17 2 1 12.94 36.66 9.95 o 18 2 1 28.96 39.27 11.00 o 19 2 1 5.74 0.00 7.33 o -19 3 1 5.25 10.47 6.28 o -18 3 1 145.68 166.52 23.04 o -17 3 1 1373.74 1395.03 57.60 o -16 3 1 651.93 666.09 38.75 o -15 3 1 1.41 40.85 6.81 o -14 3 1 2318.68 2101.97 63.89 o -13 3 1 2462.69 2433.44 65.46 o -12 3 1 240.58 204.23 18.33 o -11 3 1 30.25 56.03 8.38 o -10 3 1 494.41 494.33 26.18 o -9 3 1 91.64 95.83 11.00 o -8 3 1 738.55 1125.87 28.80 o -7 3 1 1369.85 1332.19 27.75 o -6 3 1 578.64 920.59 21.47 o -5 3 1 18702.54 19055.96 123.06 o -4 3 1 746.72 867.70 20.42 o -3 3 1 2514.08 2662.28 35.09 o -2 3 1 5168.11 5836.70 64.93 o -1 3 1 4655.75 4270.44 56.03 o 0 3 1 1095.67 1163.57 24.61 o 1 3 1 214.93 257.12 14.14 o 2 3 1 2250.95 2834.04 46.08 o 3 3 1 1202.61 1299.72 35.09 o 4 3 1 6971.91 7443.29 80.64 o 5 3 1 276.89 424.69 17.28 o 6 3 1 11203.23 11625.75 96.35 o 7 3 1 16661.06 17272.37 108.92 o 8 3 1 2723.77 2767.54 57.08 o 9 3 1 259.55 297.96 19.90 o 10 3 1 460.64 488.57 26.18 o 11 3 1 1554.37 1468.86 47.13 o 12 3 1 1499.69 1402.88 48.18 o 13 3 1 84.65 116.78 14.14 o 14 3 1 188.06 164.43 17.80 o 15 3 1 781.42 753.55 39.27 o 16 3 1 192.63 202.13 24.09 o 17 3 1 5.48 1.05 6.28 o 18 3 1 219.52 241.41 28.80 o 19 3 1 266.76 290.11 32.47 o -18 4 1 0.04 0.00 8.90 o -17 4 1 217.97 184.85 24.61 o -16 4 1 34.48 17.28 8.90 o -15 4 1 6.53 21.99 7.85 o -14 4 1 5.72 23.56 7.33 o -13 4 1 1302.84 1345.28 50.27 o -12 4 1 1182.45 1085.02 43.99 o -11 4 1 9.52 27.75 5.76 o -10 4 1 723.90 775.02 34.04 o -9 4 1 1193.49 1137.91 39.80 o -8 4 1 420.96 372.32 19.90 o -7 4 1 124.59 134.58 13.09 o -6 4 1 959.52 891.27 32.47 o -5 4 1 233.24 261.31 16.76 o -4 4 1 2161.41 2385.79 37.18 o -3 4 1 2308.31 2223.98 35.61 o -2 4 1 1766.52 1742.74 38.75 o -1 4 1 380.47 365.51 16.23 o 1 4 1 3942.19 3665.09 59.17 o 2 4 1 286.01 965.63 31.94 o 3 4 1 1741.17 1628.06 27.23 o 4 4 1 424.04 355.56 19.90 o 5 4 1 306.56 330.95 19.38 o 6 4 1 15.25 6.28 4.19 o 7 4 1 121.66 119.92 12.04 o 8 4 1 511.42 478.62 25.14 o 9 4 1 190.23 232.50 18.33 o 10 4 1 1520.12 1439.54 46.61 o 11 4 1 577.01 603.78 31.42 o 12 4 1 262.68 301.10 23.56 o 13 4 1 27.89 17.28 7.85 o 14 4 1 330.20 380.70 32.47 o 15 4 1 1.65 23.56 12.04 o 16 4 1 4.17 -7.33 8.90 o 17 4 1 0.09 -5.24 7.85 o 18 4 1 14.39 24.61 11.00 o -17 5 1 1014.02 1237.93 101.07 o -16 5 1 243.00 252.93 32.47 o -15 5 1 24.33 31.94 12.57 o -14 5 1 738.11 671.33 43.99 o -13 5 1 302.63 980.81 72.26 o -12 5 1 485.53 406.88 32.47 o -11 5 1 272.82 359.75 25.14 o -10 5 1 1540.75 1431.68 56.56 o -9 5 1 137.47 113.11 13.62 o -8 5 1 2.28 39.80 8.38 o -7 5 1 55.75 104.73 13.62 o -6 5 1 1502.83 1651.62 48.70 o -5 5 1 76.34 116.78 13.09 o -4 5 1 5842.32 5781.20 79.60 o -3 5 1 167.65 407.93 20.42 o -2 5 1 2417.74 2580.59 49.22 o -1 5 1 1717.68 1696.13 45.56 o 0 5 1 2931.23 2796.86 59.70 o 1 5 1 110.90 306.86 18.85 o 2 5 1 3062.17 3157.14 61.27 o 3 5 1 383.84 381.75 22.52 o 4 5 1 340.08 447.20 24.61 o 5 5 1 501.82 672.38 30.90 o 6 5 1 2633.13 2714.13 62.84 o 7 5 1 1044.91 1353.14 48.70 o 8 5 1 149.97 118.35 13.62 o 9 5 1 416.82 424.16 30.90 o 10 5 1 132.82 116.78 16.23 o 11 5 1 12.61 20.42 5.24 o 12 5 1 539.05 484.91 36.13 o 13 5 1 269.83 234.60 25.66 o 14 5 1 0.61 14.14 7.85 o 15 5 1 48.59 43.46 11.52 o 16 5 1 51.11 68.08 16.23 o 17 5 1 18.28 14.66 13.09 o -15 6 1 53.08 60.22 18.85 o -14 6 1 33.67 32.99 11.00 o -13 6 1 60.41 92.69 19.90 o -12 6 1 624.11 528.37 45.03 o -11 6 1 69.57 78.55 17.28 o -10 6 1 115.20 113.11 19.90 o -9 6 1 91.26 67.03 13.09 o -8 6 1 375.16 395.89 30.37 o -7 6 1 116.90 161.29 19.90 o -6 6 1 2293.80 2129.20 61.27 o -5 6 1 221.41 248.74 21.47 o -4 6 1 481.29 526.28 29.85 o -3 6 1 5956.77 5546.60 92.69 o -2 6 1 3481.95 3342.52 71.22 o -1 6 1 798.50 848.33 35.61 o 0 6 1 70.55 259.73 19.90 o 1 6 1 1481.62 1210.18 41.89 o 2 6 1 165.76 279.63 19.90 o 3 6 1 462.48 472.34 25.14 o 4 6 1 1357.32 1328.00 42.94 o 5 6 1 684.00 841.00 38.23 o 6 6 1 2295.17 2371.65 74.36 o 7 6 1 5.12 26.18 7.85 o 8 6 1 3.32 6.81 7.33 o 9 6 1 0.32 -2.62 5.24 o 10 6 1 72.26 108.40 16.76 o 11 6 1 2.41 9.43 7.33 o 12 6 1 125.31 153.96 25.14 o 13 6 1 35.93 63.36 16.23 o 14 6 1 454.61 506.38 47.65 o 15 6 1 33.91 53.41 15.19 o -13 7 1 147.87 171.76 36.13 o -12 7 1 106.28 180.14 28.28 o -11 7 1 132.91 193.23 28.80 o -10 7 1 248.68 181.71 21.99 o -9 7 1 550.80 496.95 33.51 o -8 7 1 142.78 161.81 22.52 o -7 7 1 68.14 53.94 11.52 o -6 7 1 39.13 72.79 17.28 o -5 7 1 554.84 496.95 37.18 o -4 7 1 689.03 660.33 42.94 o -3 7 1 1229.34 1139.48 49.22 o -2 7 1 1102.22 1057.79 47.65 o -1 7 1 112.11 134.58 18.33 o 0 7 1 822.68 1041.03 56.56 o 1 7 1 334.64 538.32 40.32 o 2 7 1 2262.54 2381.08 97.92 o 3 7 1 160.26 225.70 30.90 o 4 7 1 321.84 255.55 33.51 o 5 7 1 1460.74 1223.27 72.26 o 6 7 1 168.42 190.61 27.23 o 7 7 1 329.25 335.67 37.18 o 8 7 1 441.16 358.71 32.47 o 9 7 1 257.78 269.68 33.51 o 10 7 1 15.14 25.14 8.90 o 11 7 1 10.04 66.50 23.56 o 12 7 1 6.54 13.62 6.81 o 13 7 1 169.36 166.00 36.13 o -10 8 1 674.51 646.20 69.65 o -9 8 1 3.35 10.47 6.28 o -8 8 1 594.85 633.63 58.13 o -7 8 1 653.82 543.03 53.41 o -6 8 1 218.99 248.21 36.66 o -5 8 1 65.77 36.13 9.95 o -4 8 1 445.29 578.12 52.89 o -3 8 1 3486.82 3044.55 134.06 o -2 8 1 379.81 585.97 61.79 o -1 8 1 546.49 542.51 57.60 o 0 8 1 218.72 184.85 35.09 o 1 8 1 1744.96 1664.71 85.36 o 2 8 1 207.42 250.83 33.51 o 3 8 1 24.85 30.37 12.04 o 4 8 1 407.79 422.59 46.08 o 5 8 1 36.75 43.46 12.04 o 6 8 1 413.35 368.66 44.51 o 7 8 1 23.42 6.81 11.52 o 8 8 1 8.86 38.23 12.57 o 9 8 1 0.20 6.28 9.95 o -4 9 1 2.87 47.13 26.71 o -3 9 1 0.07 0.00 21.99 o -2 9 1 59.45 61.27 19.90 o -1 9 1 755.91 769.78 71.74 o 0 9 1 161.03 149.24 31.94 o 1 9 1 290.71 248.74 40.32 o 2 9 1 28.73 27.23 12.57 o 3 9 1 219.03 193.23 36.13 o 4 9 1 677.16 508.47 62.32 o -20 0 2 9.50 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