#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2214325.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_2214325_Fobs loop_ _publ_author_name 'Chen, Xue-Jun' 'Tan, Sheng' 'Shang, Zhen-Hua' 'Feng, Guang-Bin' _publ_section_title ; 1-[2-(2-Thienylcarbonyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium chloride ; _journal_coeditor_code LH2431 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3285 _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 90.000 _cell_angle_gamma 90.000 _cell_length_a 10.5715 _cell_length_b 10.4989 _cell_length_c 34.9658 _exptl_crystal_F_000 1680.00 _reflns_d_resolution_high 0.7965 _[local]_cod_data_source_file lh2431Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 51102A in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 451.40 _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 0 115.89 125.81 8.20 o 4 0 0 3330.67 3132.88 49.11 o 6 0 0 856.88 821.85 38.23 o 8 0 0 1592.62 1462.71 61.72 o 10 0 0 576.40 640.14 55.61 o 12 0 0 10.57 -42.75 85.23 o 1 1 0 137.29 75.16 10.43 o 2 1 0 2175.88 2245.39 65.52 o 3 1 0 135.14 145.07 9.61 o 4 1 0 1422.26 1400.40 26.08 o 5 1 0 163.67 134.36 12.43 o 6 1 0 199.52 178.00 15.03 o 7 1 0 8.83 -4.35 13.53 o 8 1 0 14.36 12.84 16.37 o 9 1 0 4.07 -8.58 18.86 o 10 1 0 26.68 73.45 23.67 o 11 1 0 0.00 -4.50 28.97 o 12 1 0 0.06 -32.78 32.78 o 13 1 0 1.22 1.64 44.34 o 0 2 0 154381.56 149196.14 3106.16 o 1 2 0 25139.98 26730.81 274.22 o 2 2 0 35187.05 37742.34 527.52 o 3 2 0 2613.48 3044.12 42.90 o 4 2 0 1479.27 1181.46 20.54 o 5 2 0 4442.68 4623.59 54.96 o 6 2 0 19.86 7.88 11.72 o 7 2 0 192.24 228.20 22.77 o 8 2 0 657.58 676.83 27.93 o 9 2 0 42.46 60.07 22.13 o 10 2 0 514.20 695.26 83.30 o 11 2 0 51.62 7.89 29.71 o 12 2 0 142.84 153.22 76.90 o 13 2 0 31.24 70.81 43.93 o 1 3 0 23460.99 24331.54 346.28 o 2 3 0 6624.51 7108.78 124.25 o 3 3 0 2222.87 2289.97 43.68 o 4 3 0 3226.27 3224.21 41.96 o 5 3 0 42.66 21.91 8.97 o 6 3 0 1077.64 1037.96 28.03 o 7 3 0 21.09 -13.65 13.65 o 8 3 0 249.42 250.97 35.84 o 9 3 0 464.41 520.33 40.27 o 10 3 0 214.36 217.09 34.58 o 11 3 0 0.85 -33.00 43.36 o 12 3 0 11.69 -0.89 36.13 o 0 4 0 3463.09 3143.33 62.81 o 1 4 0 2069.39 2095.04 42.16 o 2 4 0 68.44 64.11 14.88 o 3 4 0 5718.88 5261.38 74.87 o 4 4 0 2057.68 2349.56 43.23 o 5 4 0 571.46 497.85 17.06 o 6 4 0 72.93 38.07 14.49 o 7 4 0 10.08 4.76 19.15 o 8 4 0 0.93 6.55 44.82 o 9 4 0 736.93 760.82 49.27 o 10 4 0 46.02 12.12 29.10 o 11 4 0 7.09 -14.23 39.42 o 12 4 0 76.84 122.50 48.69 o 1 5 0 1221.51 1164.60 22.04 o 2 5 0 3704.40 3377.32 53.55 o 3 5 0 8475.04 8062.20 103.97 o 4 5 0 578.75 587.31 24.69 o 5 5 0 3.39 -10.44 13.97 o 6 5 0 0.95 -18.20 18.20 o 7 5 0 984.13 892.45 39.28 o 8 5 0 73.57 112.64 48.11 o 9 5 0 19.44 14.08 39.48 o 10 5 0 23.32 -15.21 36.04 o 11 5 0 433.22 497.60 83.88 o 12 5 0 0.80 3.17 83.74 o 0 6 0 847.37 761.66 32.21 o 1 6 0 175.70 173.42 13.94 o 2 6 0 695.70 844.98 27.43 o 3 6 0 50.85 86.48 17.37 o 4 6 0 34.22 49.60 16.13 o 5 6 0 362.02 390.78 26.68 o 6 6 0 1.72 11.77 21.31 o 7 6 0 543.36 618.09 39.16 o 8 6 0 3.69 15.12 29.23 o 9 6 0 107.87 71.83 37.43 o 10 6 0 10.01 21.85 40.29 o 11 6 0 0.14 13.87 43.01 o 1 7 0 983.34 905.10 34.51 o 2 7 0 1917.21 1898.25 42.54 o 3 7 0 1136.10 1227.84 35.12 o 4 7 0 2.36 22.45 29.89 o 5 7 0 326.03 374.12 32.26 o 6 7 0 27.84 20.43 24.27 o 7 7 0 77.34 7.69 27.71 o 8 7 0 11.07 -25.87 68.90 o 9 7 0 798.90 952.84 70.69 o 10 7 0 11.55 48.53 77.28 o 11 7 0 55.85 51.91 53.32 o 0 8 0 108.15 139.18 46.56 o 1 8 0 3.25 -10.43 19.77 o 2 8 0 0.87 6.41 17.70 o 3 8 0 3.48 27.46 19.30 o 4 8 0 0.58 21.16 24.48 o 5 8 0 6.23 22.58 21.54 o 6 8 0 8.77 1.33 26.51 o 7 8 0 1.95 -28.37 28.37 o 8 8 0 12.12 56.75 39.29 o 9 8 0 4.95 -35.59 40.28 o 10 8 0 3.38 34.08 81.81 o 1 9 0 1704.91 1680.96 72.27 o 2 9 0 67.21 66.71 27.91 o 3 9 0 267.04 318.55 37.92 o 4 9 0 46.37 16.41 25.59 o 5 9 0 108.83 89.42 26.81 o 6 9 0 442.66 480.19 42.58 o 7 9 0 539.21 389.81 55.94 o 8 9 0 28.73 55.12 38.39 o 9 9 0 0.81 -16.76 44.10 o 0 10 0 106.61 162.90 69.28 o 1 10 0 0.12 -12.39 68.16 o 2 10 0 74.34 50.39 59.35 o 3 10 0 7.98 51.59 44.16 o 4 10 0 22.59 33.57 26.15 o 5 10 0 13.37 6.57 27.95 o 6 10 0 0.72 -0.83 33.76 o 7 10 0 16.85 14.91 36.81 o 8 10 0 2.71 -22.39 42.16 o 1 11 0 163.19 148.28 50.73 o 2 11 0 11.87 5.71 47.99 o 3 11 0 0.14 -16.14 52.20 o 4 11 0 211.72 153.82 57.28 o 5 11 0 24.42 -18.75 85.54 o 6 11 0 30.50 61.13 40.34 o 7 11 0 3.54 -41.89 41.89 o 0 12 0 97.58 -25.70 77.10 o 1 12 0 0.75 18.31 51.44 o 2 12 0 83.61 46.35 57.12 o 3 12 0 24.29 -8.18 55.39 o 4 12 0 19.89 -2.71 59.93 o 5 12 0 34.91 -71.64 82.44 o 1 13 0 8.77 -7.03 61.66 o 2 13 0 16.85 104.78 96.46 o -13 0 1 2.61 -43.45 69.03 o -11 0 1 80.19 101.97 57.17 o -9 0 1 0.05 7.81 27.84 o -7 0 1 2.82 -19.22 19.22 o -5 0 1 14.36 1.29 10.52 o -3 0 1 1442.79 1503.70 29.34 o -1 0 1 8.53 0.87 2.98 o 3 0 1 1891.50 1857.52 35.90 o 5 0 1 0.37 1.69 8.53 o 7 0 1 13.35 23.28 20.66 o 9 0 1 38.75 24.78 28.50 o 11 0 1 41.61 34.11 37.96 o 13 0 1 26.20 29.18 77.84 o -13 1 1 35.68 -40.90 40.90 o -12 1 1 2.62 -33.24 33.24 o -11 1 1 254.34 253.81 38.12 o -10 1 1 625.12 700.69 37.03 o -9 1 1 201.65 288.29 26.87 o -8 1 1 297.25 363.23 31.85 o -7 1 1 40.47 35.12 14.51 o -6 1 1 889.44 805.30 25.90 o -5 1 1 1900.67 1703.10 26.26 o -4 1 1 5577.94 6067.59 93.43 o -3 1 1 6609.65 7334.45 74.23 o -2 1 1 5445.24 5637.87 64.60 o -1 1 1 850.32 752.81 17.92 o 0 1 1 1257.35 902.09 19.94 o 1 1 1 593.12 491.37 32.55 o 2 1 1 15130.89 15913.70 168.23 o 3 1 1 1255.45 1173.28 21.20 o 4 1 1 10165.81 9781.96 110.46 o 5 1 1 323.63 399.13 17.75 o 6 1 1 5213.38 5197.02 70.90 o 7 1 1 740.19 654.33 38.05 o 8 1 1 606.87 549.43 32.20 o 9 1 1 24.70 -3.07 19.06 o 10 1 1 228.27 234.59 28.18 o 11 1 1 137.05 162.09 30.15 o 12 1 1 170.28 127.25 39.03 o 13 1 1 73.75 23.13 42.67 o -13 2 1 2.63 -18.86 40.79 o -12 2 1 49.90 41.99 36.96 o -11 2 1 12.66 -29.61 29.61 o -10 2 1 110.30 111.18 30.28 o -9 2 1 74.19 86.59 22.11 o -8 2 1 85.08 46.79 18.21 o -7 2 1 11.56 -2.58 13.97 o -6 2 1 221.85 200.69 16.53 o -5 2 1 215.56 216.93 12.98 o -4 2 1 656.99 534.71 14.70 o -3 2 1 4.32 -4.67 6.14 o -2 2 1 489.20 577.94 25.57 o -1 2 1 195.17 238.98 9.50 o 0 2 1 5976.56 6045.70 103.13 o 1 2 1 7157.08 6914.44 78.10 o 2 2 1 28767.84 28731.37 419.62 o 3 2 1 342.94 434.89 13.50 o 4 2 1 7.93 -3.90 6.24 o 5 2 1 1094.64 1225.43 27.84 o 6 2 1 308.37 298.63 18.71 o 7 2 1 231.75 247.38 23.48 o 8 2 1 179.95 188.70 23.93 o 9 2 1 1.55 20.16 19.80 o 10 2 1 45.25 62.01 29.53 o 11 2 1 8.61 7.97 31.55 o 12 2 1 53.32 105.32 36.17 o 13 2 1 2.60 -11.66 41.32 o -12 3 1 93.54 91.56 46.89 o -11 3 1 32.92 18.12 32.74 o -10 3 1 49.63 29.45 27.58 o -9 3 1 1087.36 1028.69 54.36 o -8 3 1 891.09 933.61 61.61 o -7 3 1 49.15 5.53 14.05 o -6 3 1 2770.34 2769.61 48.08 o -5 3 1 315.41 315.86 14.17 o -4 3 1 6466.06 6712.86 98.62 o -3 3 1 3110.94 3466.28 50.59 o -2 3 1 689.28 800.23 31.92 o -1 3 1 12603.70 13481.53 171.88 o 0 3 1 3334.35 2755.42 37.48 o 1 3 1 53163.32 52921.96 542.74 o 2 3 1 22407.46 24372.09 256.55 o 3 3 1 4199.25 4731.17 63.55 o 4 3 1 3654.24 3794.20 48.42 o 5 3 1 833.84 847.94 19.67 o 6 3 1 775.90 603.18 22.88 o 7 3 1 12.08 11.14 15.08 o 8 3 1 0.01 -9.70 31.84 o 9 3 1 1707.12 1669.94 67.52 o 10 3 1 531.57 497.39 44.39 o 11 3 1 102.41 82.63 33.99 o 12 3 1 4.52 -2.55 37.41 o -12 4 1 22.02 6.51 44.00 o -11 4 1 63.96 36.19 40.69 o -10 4 1 113.77 57.79 35.73 o -9 4 1 294.06 388.91 44.96 o -8 4 1 0.20 -2.10 25.24 o -7 4 1 0.32 9.28 19.54 o -6 4 1 92.56 77.75 15.69 o -5 4 1 1036.20 996.17 21.92 o -4 4 1 928.54 1085.65 28.24 o -3 4 1 5305.93 5616.45 75.85 o -2 4 1 2.16 -3.80 10.08 o -1 4 1 17.56 7.09 8.09 o 0 4 1 4390.58 4243.41 55.49 o 1 4 1 960.71 981.65 22.49 o 2 4 1 1279.51 1390.81 28.89 o 3 4 1 8.73 13.57 11.72 o 4 4 1 2151.07 2326.06 42.98 o 5 4 1 201.70 201.91 14.70 o 6 4 1 18.05 31.47 18.33 o 7 4 1 193.51 190.73 25.01 o 8 4 1 77.29 115.42 34.28 o 9 4 1 505.39 555.57 50.58 o 10 4 1 86.27 48.92 45.89 o 11 4 1 0.01 -36.17 36.17 o 12 4 1 14.98 35.93 48.54 o -12 5 1 32.24 -44.34 44.34 o -11 5 1 201.02 271.52 50.95 o -10 5 1 0.05 -34.46 34.46 o -9 5 1 48.44 22.31 31.99 o -8 5 1 62.00 97.39 43.58 o -7 5 1 359.32 320.73 33.45 o -6 5 1 78.29 73.00 19.03 o -5 5 1 112.51 157.90 44.37 o -4 5 1 71.88 71.60 15.00 o -3 5 1 1748.67 1773.34 38.13 o -2 5 1 2609.00 2865.16 48.31 o -1 5 1 488.68 425.79 14.01 o 0 5 1 9.74 21.56 11.58 o 1 5 1 110.84 110.24 13.27 o 2 5 1 380.28 291.89 19.05 o 3 5 1 2291.50 2443.13 45.79 o 4 5 1 764.99 855.70 27.92 o 5 5 1 438.23 512.06 23.36 o 6 5 1 0.10 -9.67 21.42 o 7 5 1 280.57 286.49 31.53 o 8 5 1 82.08 82.32 30.83 o 9 5 1 55.91 64.97 32.78 o 10 5 1 4.05 31.99 36.12 o 11 5 1 560.82 634.92 63.85 o 12 5 1 23.87 45.42 49.16 o -11 6 1 19.35 33.64 45.25 o -10 6 1 0.11 1.12 39.13 o -9 6 1 4.90 -18.32 33.32 o -8 6 1 7.90 42.84 30.42 o -7 6 1 3727.59 3675.89 93.29 o -6 6 1 300.71 323.75 31.82 o -5 6 1 1557.94 1612.03 47.26 o -4 6 1 284.51 378.17 33.15 o -3 6 1 472.40 481.23 25.06 o -2 6 1 6666.49 6897.77 93.79 o -1 6 1 1648.33 1650.71 43.70 o 0 6 1 662.43 713.53 21.95 o 1 6 1 1618.36 1587.06 28.70 o 2 6 1 670.85 767.75 25.84 o 3 6 1 4280.02 4415.36 69.35 o 4 6 1 648.20 763.63 32.20 o 5 6 1 1550.70 1534.67 39.80 o 6 6 1 244.73 133.26 24.57 o 7 6 1 685.27 676.72 38.62 o 8 6 1 7.02 17.41 30.37 o 9 6 1 359.67 387.04 47.88 o 10 6 1 0.04 14.30 39.38 o 11 6 1 30.87 20.20 45.96 o -11 7 1 0.27 -3.07 46.25 o -10 7 1 0.01 23.95 42.65 o -9 7 1 81.17 117.79 41.88 o -8 7 1 8.44 18.02 36.08 o -7 7 1 54.90 29.04 26.66 o -6 7 1 7.77 33.27 24.14 o -5 7 1 45.98 38.73 20.52 o -4 7 1 8.80 5.18 19.00 o -3 7 1 46.85 50.22 17.87 o -2 7 1 130.30 126.46 20.11 o -1 7 1 1.09 10.66 17.33 o 0 7 1 67.95 59.51 16.03 o 1 7 1 146.39 84.38 29.78 o 2 7 1 28.13 22.89 15.68 o 3 7 1 193.82 187.77 20.82 o 4 7 1 2.21 -10.17 17.16 o 5 7 1 6.04 -8.92 18.61 o 6 7 1 6.60 -2.31 24.48 o 7 7 1 2.62 -0.93 26.24 o 8 7 1 0.17 -18.27 32.56 o 9 7 1 74.99 178.12 46.79 o 10 7 1 11.94 -40.95 40.95 o 11 7 1 1.91 30.02 46.40 o -10 8 1 1.56 -31.72 44.46 o -9 8 1 82.48 86.95 42.72 o -8 8 1 26.73 33.67 34.90 o -7 8 1 97.68 168.96 33.94 o -6 8 1 166.62 107.02 29.21 o -5 8 1 877.48 811.28 34.56 o -4 8 1 1.06 -18.52 18.52 o -3 8 1 603.88 601.87 31.86 o -2 8 1 2089.90 1952.57 45.97 o -1 8 1 146.29 136.07 26.14 o 0 8 1 216.98 232.10 38.15 o 1 8 1 393.72 497.04 42.07 o 2 8 1 1075.87 1010.41 33.44 o 3 8 1 1095.27 1097.93 35.89 o 4 8 1 10.49 -5.95 21.27 o 5 8 1 657.50 675.49 31.86 o 6 8 1 75.90 5.29 26.20 o 7 8 1 65.57 55.57 30.37 o 8 8 1 52.59 90.95 39.87 o 9 8 1 170.38 145.89 49.85 o 10 8 1 16.96 50.74 44.94 o -9 9 1 2.33 -44.85 44.85 o -8 9 1 9.38 27.81 40.15 o -7 9 1 11.10 69.96 32.94 o -6 9 1 3.15 -2.33 28.82 o -5 9 1 0.83 -23.94 23.94 o -4 9 1 21.45 -4.69 22.28 o -3 9 1 46.87 72.59 29.34 o -2 9 1 4.35 -18.64 43.69 o -1 9 1 30.89 169.64 40.16 o 0 9 1 31.42 32.75 35.50 o 1 9 1 33.26 53.97 34.84 o 2 9 1 0.05 -24.00 24.00 o 3 9 1 0.76 -25.79 25.94 o 4 9 1 16.70 7.91 23.60 o 5 9 1 31.66 2.92 24.79 o 6 9 1 14.87 19.09 31.63 o 7 9 1 5.35 2.97 44.51 o 8 9 1 4.88 -37.28 39.29 o 9 9 1 0.40 21.53 45.25 o -8 10 1 11.52 57.96 42.07 o -7 10 1 111.40 81.03 39.77 o -6 10 1 19.13 36.18 34.28 o -5 10 1 23.22 3.24 27.87 o -4 10 1 133.93 191.10 31.70 o -3 10 1 36.31 -7.90 42.40 o -2 10 1 83.43 129.07 44.77 o -1 10 1 2.84 -37.53 37.53 o 0 10 1 647.42 663.97 64.54 o 1 10 1 50.20 65.54 43.46 o 2 10 1 23.94 -2.14 41.45 o 3 10 1 27.92 -9.23 64.00 o 4 10 1 57.19 0.96 26.62 o 5 10 1 142.55 123.85 37.08 o 6 10 1 7.47 -32.03 32.03 o 7 10 1 154.91 164.65 53.91 o 8 10 1 104.32 79.93 41.80 o -7 11 1 1.25 -7.89 42.00 o -6 11 1 21.24 -38.60 38.60 o -5 11 1 8.52 -36.72 48.17 o -4 11 1 133.53 127.94 57.58 o -3 11 1 9.16 -45.67 45.67 o -2 11 1 35.27 34.20 46.68 o -1 11 1 7.48 80.70 50.13 o 0 11 1 7.81 4.26 46.75 o 1 11 1 49.99 10.02 45.98 o 2 11 1 29.14 24.28 47.97 o 3 11 1 0.21 -23.94 46.37 o 4 11 1 97.89 56.30 54.07 o 5 11 1 5.07 -74.61 74.61 o 6 11 1 13.94 3.68 49.57 o 7 11 1 11.32 -11.33 54.26 o -5 12 1 73.79 84.55 97.71 o -4 12 1 38.36 -0.31 63.90 o -3 12 1 15.98 -58.43 58.43 o -2 12 1 225.70 236.33 63.19 o -1 12 1 8.95 -84.73 84.73 o 0 12 1 130.33 179.78 58.29 o 1 12 1 10.16 -6.92 50.86 o 2 12 1 154.59 244.46 59.15 o 3 12 1 43.97 15.89 54.69 o 4 12 1 1.69 -28.13 56.10 o 5 12 1 28.79 156.93 98.58 o -2 13 1 15.55 -78.96 78.96 o -1 13 1 3.49 -17.19 60.00 o 0 13 1 11.39 -19.28 71.26 o 1 13 1 3.84 -43.53 62.65 o 2 13 1 29.25 -35.76 90.26 o -12 0 2 310.18 201.76 96.85 o -10 0 2 115.36 217.43 38.18 o -8 0 2 4065.01 4078.07 98.42 o -6 0 2 84.36 75.92 13.41 o -4 0 2 12912.74 13700.28 171.13 o -2 0 2 120.47 184.71 17.33 o 0 0 2 916.18 618.02 19.05 o 2 0 2 203759.61 157949.92 4685.86 o 4 0 2 431.65 464.14 31.18 o 6 0 2 26.16 23.46 24.09 o 8 0 2 765.64 829.76 45.22 o 10 0 2 1458.09 1569.23 67.26 o 12 0 2 147.59 122.56 46.64 o -13 1 2 1.90 -50.03 50.03 o -12 1 2 0.20 3.45 34.79 o -11 1 2 4.86 29.93 30.72 o -10 1 2 8.26 10.46 22.31 o -9 1 2 1.77 3.62 20.26 o -8 1 2 14.46 35.71 16.98 o -7 1 2 66.06 67.90 15.86 o -6 1 2 0.07 -7.97 7.97 o -5 1 2 75.11 61.52 7.91 o -4 1 2 43.39 47.83 6.76 o -3 1 2 17.25 8.57 5.65 o -2 1 2 1979.83 2078.35 39.61 o -1 1 2 221.90 196.63 9.19 o 0 1 2 162.21 167.23 7.93 o 1 1 2 4.52 1.09 4.35 o 2 1 2 1053.20 916.79 17.80 o 3 1 2 397.79 389.05 12.13 o 4 1 2 259.41 231.31 12.68 o 5 1 2 119.64 94.89 11.20 o 6 1 2 23.65 22.68 17.39 o 7 1 2 36.25 32.08 16.58 o 8 1 2 10.53 32.32 19.91 o 9 1 2 39.20 42.50 19.93 o 10 1 2 45.21 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