#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/69/2216934.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_2216934_Fobs loop_ _publ_author_name 'Li, Jiang-Sheng' 'Yang, Dao-Wu' 'Liu, Wei-Dong' _publ_section_title ; 1-Isopropyl-4-tosylpiperazin-1-ium trifluoroacetate ; _journal_coeditor_code BT2629 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o22 _journal_volume 64 _journal_year 2008 _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 105.872 _cell_angle_gamma 90.000 _cell_length_a 11.6585 _cell_length_b 8.4274 _cell_length_c 19.4041 _exptl_crystal_F_000 832.00 _reflns_d_resolution_high 0.8403 _[local]_cod_data_source_file bt2629Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' R71106E in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 231.06 _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 7852.44 6700.01 71.35 o 4 0 0 14.19 10.72 7.03 o 6 0 0 1081.59 1013.64 39.82 o 8 0 0 276.89 258.04 29.71 o 10 0 0 258.02 284.01 123.42 o 12 0 0 792.82 508.11 160.30 o 1 1 0 424.36 443.26 11.23 o 2 1 0 45.57 37.18 7.01 o 3 1 0 785.37 722.18 22.67 o 4 1 0 520.29 514.54 22.36 o 5 1 0 121.04 123.82 13.61 o 6 1 0 1061.25 972.44 34.73 o 7 1 0 246.84 279.15 29.31 o 8 1 0 145.89 162.74 16.52 o 9 1 0 816.84 818.06 28.01 o 10 1 0 219.72 214.63 17.02 o 11 1 0 62.65 81.04 22.48 o 12 1 0 101.78 94.45 78.62 o 13 1 0 287.86 353.03 62.96 o 1 2 0 6637.13 6168.37 50.51 o 2 2 0 3099.52 2927.12 23.48 o 3 2 0 297.88 302.51 13.17 o 4 2 0 402.53 331.72 14.05 o 5 2 0 2387.90 2485.30 37.27 o 6 2 0 18.80 14.13 12.07 o 7 2 0 4.45 7.75 7.29 o 8 2 0 867.64 776.63 34.18 o 9 2 0 570.45 547.43 39.15 o 10 2 0 20.05 21.55 26.65 o 11 2 0 23.69 34.60 14.42 o 12 2 0 779.15 894.01 103.01 o 13 2 0 26.56 32.08 46.99 o 1 3 0 14.86 -2.36 7.90 o 2 3 0 111.44 106.88 17.26 o 3 3 0 281.88 327.13 16.64 o 4 3 0 1128.09 1244.02 20.96 o 5 3 0 511.44 507.83 12.82 o 6 3 0 1047.33 992.41 21.95 o 7 3 0 424.16 416.18 13.59 o 8 3 0 196.80 169.26 20.72 o 9 3 0 20.01 24.84 21.15 o 10 3 0 5.73 3.00 20.47 o 11 3 0 586.74 607.12 72.49 o 12 3 0 48.39 1.97 27.43 o 0 4 0 1817.83 1704.58 59.33 o 1 4 0 6.40 14.81 7.61 o 2 4 0 216.20 229.47 13.57 o 3 4 0 7.53 23.43 6.50 o 4 4 0 133.20 141.03 17.02 o 5 4 0 355.05 364.46 21.57 o 6 4 0 9.01 21.11 10.64 o 7 4 0 498.56 511.00 26.93 o 8 4 0 12.66 28.83 8.35 o 9 4 0 336.77 326.91 28.46 o 10 4 0 110.89 124.78 21.68 o 11 4 0 34.25 37.48 18.02 o 12 4 0 0.00 59.51 41.22 o 1 5 0 84.56 51.37 10.20 o 2 5 0 307.33 334.07 20.45 o 3 5 0 2392.31 2563.12 75.08 o 4 5 0 836.83 847.87 30.33 o 5 5 0 303.82 297.87 17.10 o 6 5 0 4.23 14.53 7.98 o 7 5 0 1052.17 1002.95 48.35 o 8 5 0 68.56 65.72 11.22 o 9 5 0 6.93 10.60 15.74 o 10 5 0 428.54 446.83 35.59 o 11 5 0 48.93 41.44 19.22 o 0 6 0 1527.73 1508.60 93.43 o 1 6 0 156.44 134.55 39.33 o 2 6 0 40.50 32.07 14.22 o 3 6 0 26.99 23.82 8.20 o 4 6 0 132.69 136.92 13.89 o 5 6 0 1618.80 1578.71 60.44 o 6 6 0 47.04 34.53 9.57 o 7 6 0 139.44 119.12 21.73 o 8 6 0 38.31 42.28 11.78 o 9 6 0 4.02 5.91 7.31 o 10 6 0 62.66 59.76 16.58 o 1 7 0 36.08 38.55 14.30 o 2 7 0 2436.00 2481.28 105.48 o 3 7 0 174.87 171.42 28.28 o 4 7 0 1721.49 1630.14 71.89 o 5 7 0 7.85 19.54 13.90 o 6 7 0 9.25 34.31 19.07 o 7 7 0 445.45 431.69 29.97 o 8 7 0 9.26 20.35 9.06 o 9 7 0 3.59 10.19 14.30 o 0 8 0 414.56 449.99 43.87 o 1 8 0 170.85 135.13 38.29 o 2 8 0 157.20 134.27 23.52 o 3 8 0 2.78 -10.27 14.61 o 4 8 0 385.60 408.15 26.68 o 5 8 0 2.08 12.27 11.35 o 6 8 0 0.07 29.14 11.83 o 7 8 0 771.42 778.68 72.36 o 8 8 0 89.39 74.71 22.77 o 1 9 0 161.58 181.56 46.47 o 2 9 0 35.84 23.38 12.00 o 3 9 0 121.10 60.04 24.97 o 4 9 0 127.87 116.08 21.61 o 5 9 0 27.12 38.27 16.25 o 0 10 0 521.34 578.53 96.59 o 1 10 0 51.96 45.39 17.41 o -13 0 1 710.60 550.96 115.78 o -11 0 1 1769.12 2231.13 119.60 o -9 0 1 193.59 210.54 24.37 o -7 0 1 3065.03 3152.22 71.21 o -5 0 1 1831.03 1641.68 42.10 o -3 0 1 1748.26 1804.84 54.62 o -1 0 1 1358.44 1195.72 70.14 o 1 0 1 905.14 904.21 26.82 o 3 0 1 872.25 913.28 46.01 o 5 0 1 3134.26 3314.54 74.03 o 7 0 1 736.64 672.22 51.32 o 9 0 1 5679.42 6109.89 165.61 o 11 0 1 88.90 128.22 35.00 o 13 0 1 13.98 176.14 85.14 o -13 1 1 10.00 75.49 41.30 o -12 1 1 1.28 19.81 42.05 o -11 1 1 115.05 64.62 67.72 o -10 1 1 115.27 96.27 18.16 o -9 1 1 1030.61 995.08 31.42 o -8 1 1 88.68 77.15 14.51 o -7 1 1 1254.74 1208.95 39.61 o -6 1 1 982.71 952.52 31.80 o -5 1 1 762.97 729.30 23.82 o -4 1 1 4436.81 4603.43 31.53 o -3 1 1 4423.60 4144.87 40.47 o -2 1 1 148.07 136.84 6.38 o -1 1 1 1547.57 1513.20 11.04 o 1 1 1 2488.80 2668.83 18.84 o 2 1 1 6353.16 6142.42 51.61 o 3 1 1 1051.50 1042.55 33.18 o 4 1 1 174.67 174.75 15.92 o 5 1 1 372.08 361.06 18.38 o 6 1 1 174.62 182.94 20.95 o 7 1 1 141.94 146.17 22.27 o 8 1 1 179.72 209.76 20.76 o 9 1 1 6257.57 6565.61 257.69 o 10 1 1 17.58 11.73 19.33 o 11 1 1 77.61 47.30 13.61 o 12 1 1 3.19 -6.79 45.53 o 13 1 1 3.53 97.19 64.64 o -13 2 1 112.04 193.84 70.98 o -12 2 1 63.34 99.95 66.88 o -11 2 1 1327.98 1285.11 104.49 o -10 2 1 1677.04 1777.49 47.86 o -9 2 1 187.32 169.30 37.95 o -8 2 1 215.95 226.56 11.45 o -7 2 1 58.18 68.01 13.98 o -6 2 1 418.71 380.27 26.66 o -5 2 1 507.26 420.22 16.17 o -4 2 1 130.55 170.31 8.88 o -3 2 1 821.36 762.39 22.75 o -2 2 1 29.67 58.15 8.09 o -1 2 1 7.88 6.39 5.94 o 0 2 1 2749.29 2807.53 79.55 o 1 2 1 5.83 6.80 3.79 o 2 2 1 102.71 129.74 8.45 o 3 2 1 1216.27 1251.48 42.16 o 4 2 1 6.00 3.42 3.78 o 5 2 1 279.87 294.79 13.29 o 6 2 1 203.87 196.41 15.38 o 7 2 1 13.45 15.78 16.74 o 8 2 1 606.09 559.20 25.30 o 9 2 1 529.67 532.95 27.34 o 10 2 1 1003.45 1038.98 71.01 o 11 2 1 46.68 52.58 16.39 o 12 2 1 26.59 29.32 39.25 o -12 3 1 103.15 63.14 37.88 o -11 3 1 109.68 131.54 23.25 o -10 3 1 324.75 317.45 44.40 o -9 3 1 4.05 4.52 11.62 o -8 3 1 674.20 681.22 42.87 o -7 3 1 734.79 667.71 34.23 o -6 3 1 1359.02 1268.91 39.73 o -5 3 1 56.03 66.90 9.68 o -4 3 1 1599.60 1674.91 42.47 o -3 3 1 872.21 893.55 27.67 o -2 3 1 870.93 853.30 26.73 o -1 3 1 192.84 205.99 18.40 o 0 3 1 779.06 663.79 29.85 o 1 3 1 1860.83 2088.23 62.18 o 2 3 1 1666.81 1499.02 21.98 o 3 3 1 4.23 9.55 6.38 o 4 3 1 75.77 67.51 8.82 o 5 3 1 69.85 46.89 10.51 o 6 3 1 129.67 116.29 15.44 o 7 3 1 152.14 161.45 15.22 o 8 3 1 108.31 114.98 14.29 o 9 3 1 935.48 894.78 37.75 o 10 3 1 50.39 47.22 15.42 o 11 3 1 16.98 42.38 28.54 o 12 3 1 5.08 -28.31 39.03 o -12 4 1 85.19 68.94 30.09 o -11 4 1 3.59 17.07 23.84 o -10 4 1 582.98 570.35 48.79 o -9 4 1 159.01 141.74 17.09 o -8 4 1 32.60 44.93 24.59 o -7 4 1 11.51 18.39 7.90 o -6 4 1 54.10 61.32 12.40 o -5 4 1 173.42 198.26 18.43 o -4 4 1 3.72 8.44 7.73 o -3 4 1 37.05 45.81 9.32 o -2 4 1 0.47 11.38 4.39 o -1 4 1 885.72 1015.86 30.59 o 0 4 1 3.44 14.46 7.60 o 1 4 1 83.29 62.09 12.48 o 2 4 1 161.53 160.01 17.30 o 3 4 1 190.63 212.80 16.03 o 4 4 1 342.47 283.16 17.17 o 5 4 1 286.37 330.91 22.76 o 6 4 1 374.33 371.84 14.52 o 7 4 1 183.03 185.37 16.60 o 8 4 1 72.09 77.11 11.36 o 9 4 1 48.41 41.97 14.76 o 10 4 1 5.94 7.55 13.18 o 11 4 1 34.62 29.43 29.42 o 12 4 1 224.96 200.21 53.84 o -11 5 1 336.68 295.06 46.56 o -10 5 1 0.19 17.98 10.22 o -9 5 1 179.69 134.48 25.53 o -8 5 1 973.08 960.73 26.16 o -7 5 1 49.57 53.33 14.39 o -6 5 1 298.59 327.28 20.45 o -5 5 1 50.42 56.53 8.56 o -4 5 1 448.37 468.35 17.34 o -3 5 1 263.38 245.32 14.72 o -2 5 1 170.29 212.03 32.92 o -1 5 1 138.74 132.42 28.51 o 0 5 1 27.23 21.11 21.00 o 1 5 1 1476.05 1506.74 36.75 o 2 5 1 467.09 514.62 14.16 o 3 5 1 13.83 18.10 7.44 o 4 5 1 2.32 8.99 6.06 o 5 5 1 0.83 3.16 8.76 o 6 5 1 736.44 730.56 33.81 o 7 5 1 46.47 46.48 11.77 o 8 5 1 28.94 16.43 11.08 o 9 5 1 131.99 121.91 25.33 o 10 5 1 237.26 279.99 17.84 o 11 5 1 0.52 24.47 52.81 o -10 6 1 11.79 16.40 10.34 o -9 6 1 127.30 129.08 23.78 o -8 6 1 1.68 21.87 12.46 o -7 6 1 76.92 86.72 14.96 o -6 6 1 35.06 24.33 8.38 o -5 6 1 1406.13 1467.26 54.07 o -4 6 1 301.09 344.44 16.34 o -3 6 1 560.74 593.60 27.16 o -2 6 1 1114.86 1154.45 45.22 o -1 6 1 9.19 17.05 10.15 o 0 6 1 137.54 120.09 31.34 o 1 6 1 227.57 254.91 22.38 o 2 6 1 136.76 115.66 12.40 o 3 6 1 415.78 404.73 25.23 o 4 6 1 230.22 237.87 14.76 o 5 6 1 663.87 686.45 33.25 o 6 6 1 18.15 13.88 7.10 o 7 6 1 927.68 977.37 42.08 o 8 6 1 71.95 57.40 23.33 o 9 6 1 22.82 25.02 14.65 o 10 6 1 88.24 92.33 20.88 o -9 7 1 83.41 74.41 20.28 o -8 7 1 11.17 48.15 11.58 o -7 7 1 308.70 309.51 28.81 o -6 7 1 193.08 199.01 21.72 o -5 7 1 374.06 390.89 16.97 o -4 7 1 580.61 525.97 28.02 o -3 7 1 2177.48 2241.26 81.77 o -2 7 1 70.20 54.94 16.86 o -1 7 1 82.45 118.10 20.43 o 0 7 1 562.71 585.51 50.16 o 1 7 1 45.87 63.61 16.40 o 2 7 1 1619.48 1618.60 71.66 o 3 7 1 4.08 8.93 4.97 o 4 7 1 5.08 9.53 7.86 o 5 7 1 939.00 958.27 68.77 o 6 7 1 338.51 373.60 37.96 o 7 7 1 214.42 238.65 31.54 o 8 7 1 103.70 97.08 21.46 o 9 7 1 230.96 210.41 31.72 o -8 8 1 12.36 27.12 8.16 o -7 8 1 231.18 234.57 30.26 o -6 8 1 162.85 136.73 23.78 o -5 8 1 985.03 1010.88 67.26 o -4 8 1 48.95 51.06 20.33 o -3 8 1 0.20 -2.62 13.40 o -2 8 1 55.84 64.51 12.02 o -1 8 1 503.25 527.77 42.38 o 0 8 1 83.63 60.57 21.07 o 1 8 1 31.98 36.48 17.05 o 2 8 1 8.80 3.73 12.38 o 3 8 1 188.98 236.80 30.92 o 4 8 1 314.54 292.33 49.06 o 5 8 1 14.79 12.28 11.18 o 6 8 1 73.17 40.24 29.20 o 7 8 1 630.18 646.75 65.40 o -6 9 1 9.11 7.79 10.98 o -5 9 1 11.73 18.34 19.48 o -4 9 1 30.20 21.62 12.08 o -3 9 1 162.57 157.27 38.80 o -2 9 1 17.77 36.51 16.02 o -1 9 1 714.61 775.65 53.90 o 0 9 1 0.95 2.97 6.27 o 1 9 1 25.28 14.16 16.43 o 2 9 1 227.44 227.58 50.81 o 3 9 1 72.22 116.31 20.57 o 4 9 1 8.22 22.67 12.28 o 5 9 1 223.35 201.24 57.00 o -1 10 1 399.96 439.44 76.29 o 0 10 1 34.58 4.84 16.58 o -12 0 2 0.13 41.08 56.91 o -10 0 2 4231.26 4554.16 240.23 o -8 0 2 231.90 244.69 24.08 o -6 0 2 1129.98 1274.44 32.91 o -4 0 2 2739.02 2664.88 33.23 o -2 0 2 2306.19 2244.38 30.13 o 0 0 2 155.53 103.24 5.96 o 2 0 2 53390.63 49998.19 165.61 o 4 0 2 8290.39 8642.64 161.70 o 6 0 2 1822.42 1739.91 100.09 o 8 0 2 129.61 133.33 33.18 o 10 0 2 17.66 9.48 10.43 o 12 0 2 502.62 384.32 82.81 o -13 1 2 69.81 144.41 44.75 o -12 1 2 12.19 23.49 44.60 o -11 1 2 467.52 443.35 53.25 o -10 1 2 1361.32 1369.93 48.77 o -9 1 2 272.93 267.98 13.08 o -8 1 2 1044.57 1015.54 37.20 o -7 1 2 81.76 98.92 18.02 o -6 1 2 68.50 53.88 12.23 o -5 1 2 72.28 60.32 16.04 o -4 1 2 5363.42 5353.31 34.02 o -3 1 2 1907.83 1860.48 30.64 o -1 1 2 3093.85 2844.94 22.05 o 0 1 2 613.77 545.09 19.17 o 1 1 2 22.27 18.62 5.05 o 2 1 2 5222.28 5216.32 44.78 o 3 1 2 533.02 488.04 17.85 o 4 1 2 6406.95 6205.83 68.62 o 5 1 2 17.39 18.07 9.33 o 6 1 2 110.41 91.37 13.94 o 7 1 2 105.42 100.27 19.45 o 8 1 2 1825.72 1823.97 68.28 o 9 1 2 417.42 411.24 21.78 o 10 1 2 111.42 103.67 17.38 o 11 1 2 131.11 114.70 35.20 o 12 1 2 476.49 581.59 83.27 o -13 2 2 0.40 17.70 52.02 o -12 2 2 35.99 96.28 44.16 o -11 2 2 128.03 58.35 65.02 o -10 2 2 1936.11 1991.39 79.74 o -9 2 2 15.67 17.54 7.40 o -8 2 2 72.24 57.05 16.85 o -7 2 2 259.27 231.08 31.52 o -6 2 2 67.49 47.22 16.74 o -5 2 2 1876.88 1934.13 48.68 o -4 2 2 34.21 25.94 4.27 o -3 2 2 4.88 -3.90 4.27 o -2 2 2 1326.21 1259.59 19.08 o -1 2 2 13250.13 13325.41 143.54 o 0 2 2 3422.88 3351.55 71.12 o 1 2 2 1249.47 1179.40 41.36 o 2 2 2 1366.86 1254.98 17.90 o 3 2 2 1.45 4.95 6.62 o 4 2 2 263.49 223.08 18.32 o 5 2 2 58.47 51.33 12.72 o 6 2 2 834.41 841.09 26.04 o 7 2 2 1651.90 1638.24 53.37 o 8 2 2 61.72 57.89 12.03 o 9 2 2 105.87 116.54 19.33 o 10 2 2 126.44 135.37 24.72 o 11 2 2 115.76 142.40 22.08 o 12 2 2 94.84 87.38 42.52 o -13 3 2 58.54 50.54 42.04 o -12 3 2 23.82 113.26 44.49 o -11 3 2 17.90 60.86 62.15 o -10 3 2 723.09 713.05 21.43 o -9 3 2 569.30 595.83 61.42 o -8 3 2 145.39 156.34 19.30 o -7 3 2 916.75 871.61 32.30 o -6 3 2 33.72 65.01 10.92 o -5 3 2 178.34 129.40 10.36 o -4 3 2 3656.75 3820.96 75.65 o -3 3 2 76.07 64.77 9.80 o -2 3 2 673.11 655.21 23.64 o -1 3 2 110.59 73.89 19.33 o 0 3 2 789.23 743.16 32.79 o 1 3 2 1705.50 1890.70 27.29 o 2 3 2 438.33 436.97 15.69 o 3 3 2 360.94 463.93 21.88 o 4 3 2 191.55 162.03 17.35 o 5 3 2 119.90 135.42 14.99 o 6 3 2 23.32 30.70 12.85 o 7 3 2 72.80 98.65 18.06 o 8 3 2 3.50 12.49 22.16 o 9 3 2 139.33 142.73 23.31 o 10 3 2 94.12 106.68 22.80 o 11 3 2 150.93 137.65 22.45 o 12 3 2 162.98 102.89 46.82 o -12 4 2 22.57 -6.29 36.89 o -11 4 2 363.65 422.67 57.36 o -10 4 2 0.01 14.14 11.43 o -9 4 2 15.84 18.00 5.80 o -8 4 2 492.40 487.78 24.47 o -7 4 2 316.12 300.72 32.14 o -6 4 2 7.45 27.75 14.43 o -5 4 2 169.22 193.23 11.68 o -4 4 2 119.23 134.30 17.26 o -3 4 2 610.51 517.18 27.20 o -2 4 2 1221.37 1335.22 28.56 o -1 4 2 3667.67 3725.83 76.11 o 0 4 2 1652.88 1775.08 59.52 o 1 4 2 1406.64 1427.54 28.21 o 2 4 2 1349.35 1281.89 22.69 o 3 4 2 43.94 62.39 7.90 o 4 4 2 300.62 338.21 18.55 o 5 4 2 182.54 167.39 19.07 o 6 4 2 30.87 18.88 10.70 o 7 4 2 223.17 229.44 12.53 o 8 4 2 25.75 39.30 10.96 o 9 4 2 528.24 549.42 28.09 o 10 4 2 6.05 14.63 30.57 o 11 4 2 647.55 599.60 119.78 o -11 5 2 90.40 85.86 25.75 o -10 5 2 20.55 60.00 20.18 o -9 5 2 189.40 188.21 29.11 o -8 5 2 415.07 393.89 21.29 o -7 5 2 118.57 109.66 10.86 o -6 5 2 80.79 56.94 7.81 o -5 5 2 409.96 427.36 15.59 o -4 5 2 0.07 6.03 6.69 o -3 5 2 129.11 147.69 19.68 o -2 5 2 68.76 53.18 11.84 o -1 5 2 165.80 159.65 27.31 o 0 5 2 72.60 83.75 15.34 o 1 5 2 388.10 443.30 25.24 o 2 5 2 152.21 174.50 13.22 o 3 5 2 116.10 80.76 12.41 o 4 5 2 555.69 604.92 27.76 o 5 5 2 183.87 231.79 20.88 o 6 5 2 0.66 25.94 10.92 o 7 5 2 19.99 9.15 16.56 o 8 5 2 176.81 172.89 25.90 o 9 5 2 78.95 76.13 17.65 o 10 5 2 6.08 12.59 14.06 o 11 5 2 4.77 9.00 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