#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/95/2209573.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_2209573_Fobs loop_ _publ_author_name 'Suresh, J.' 'Krishnakumar, R. V.' 'Natarajan, S.' _publ_section_title ; L-Argininium trifluoroacetate ; _journal_coeditor_code KJ2012 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3127 _journal_page_last o3129 _journal_volume 62 _journal_year 2006 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.770 _cell_angle_gamma 90.000 _cell_length_a 10.5860 _cell_length_b 5.6880 _cell_length_c 10.8780 _exptl_crystal_F_000 300.00 _reflns_d_resolution_high 0.8398 _[local]_cod_data_source_file kj2012Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' LARGTFA IN P 21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 91.40 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' 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 1 0 0 545.77 720.01 2.17 o 2 0 0 1346.90 1727.82 4.71 o 3 0 0 707.93 846.62 4.15 o 4 0 0 40.37 57.76 1.51 o 5 0 0 381.43 445.39 4.02 o 6 0 0 11.40 8.60 0.53 o 7 0 0 1.69 2.77 0.58 o 8 0 0 4.90 3.87 0.62 o 9 0 0 18.15 17.35 0.80 o 10 0 0 0.06 0.00 1.43 o 11 0 0 72.00 66.72 1.92 o 12 0 0 3.96 2.95 1.88 o 1 1 0 27.67 34.27 0.71 o 2 1 0 884.81 830.43 94.85 o 3 1 0 2.11 1.45 0.36 o 4 1 0 64.51 108.55 5.76 o 5 1 0 420.29 554.66 5.50 o 6 1 0 132.42 162.77 2.03 o 7 1 0 95.79 121.77 1.99 o 8 1 0 181.62 219.59 2.76 o 9 1 0 122.74 127.93 2.35 o 10 1 0 19.84 20.80 1.66 o 11 1 0 1.62 2.12 0.69 o 0 2 0 987.10 787.55 3.93 o 1 2 0 589.43 484.37 3.47 o 2 2 0 797.15 643.38 4.27 o 3 2 0 559.40 495.94 4.04 o 4 2 0 221.36 211.02 3.00 o 5 2 0 145.99 141.12 2.70 o 6 2 0 44.28 40.81 1.22 o 7 2 0 47.78 53.57 1.59 o 8 2 0 13.35 13.60 0.77 o 9 2 0 143.10 135.49 3.56 o 10 2 0 19.53 18.99 0.92 o 11 2 0 4.99 4.66 0.82 o 1 3 0 65.24 71.10 1.87 o 2 3 0 64.36 58.91 1.59 o 3 3 0 348.83 306.63 3.85 o 4 3 0 107.39 90.36 2.43 o 5 3 0 116.39 98.13 2.62 o 6 3 0 6.84 5.81 0.68 o 7 3 0 80.63 64.08 2.03 o 8 3 0 102.69 84.22 2.56 o 9 3 0 11.54 9.17 0.81 o 10 3 0 2.01 2.26 1.64 o 0 4 0 259.71 221.17 3.25 o 1 4 0 51.15 48.81 1.45 o 2 4 0 54.18 51.00 1.54 o 3 4 0 42.62 45.47 1.35 o 4 4 0 107.97 95.68 2.48 o 5 4 0 35.36 30.94 0.93 o 6 4 0 131.55 115.67 3.28 o 7 4 0 12.84 10.76 0.84 o 8 4 0 3.76 0.23 1.76 o 9 4 0 15.23 13.72 0.96 o 1 5 0 17.81 14.63 0.82 o 2 5 0 8.13 10.79 0.77 o 3 5 0 53.11 54.26 1.68 o 4 5 0 14.86 19.35 0.94 o 5 5 0 1.21 1.18 1.69 o 6 5 0 14.51 13.45 0.93 o 7 5 0 5.22 4.52 0.81 o 8 5 0 16.73 18.40 1.00 o 0 6 0 9.22 11.22 0.80 o 1 6 0 1.14 -0.30 1.78 o 2 6 0 4.76 5.72 0.86 o 3 6 0 29.65 28.33 1.15 o 4 6 0 13.72 14.96 1.01 o 5 6 0 30.24 31.13 1.19 o -12 0 1 0.10 -0.09 1.62 o -11 0 1 0.03 -1.67 1.67 o -10 0 1 23.92 22.87 0.88 o -9 0 1 1.47 0.67 1.42 o -8 0 1 1.52 1.95 0.59 o -7 0 1 96.28 116.91 2.72 o -6 0 1 106.41 106.48 2.34 o -5 0 1 340.55 423.17 3.82 o -4 0 1 21.89 35.52 1.10 o -3 0 1 144.99 210.53 2.14 o -2 0 1 215.02 212.17 1.72 o -1 0 1 48.96 64.43 0.85 o 1 0 1 25.90 28.99 0.75 o 2 0 1 576.99 677.59 3.32 o 3 0 1 1.70 3.45 0.39 o 4 0 1 85.03 148.39 2.25 o 5 0 1 127.52 208.68 2.94 o 6 0 1 696.80 831.16 6.18 o 7 0 1 19.38 20.22 0.72 o 8 0 1 210.31 236.54 3.99 o 9 0 1 45.74 40.14 1.18 o 10 0 1 39.81 49.79 1.40 o 11 0 1 3.83 2.19 1.63 o -12 1 1 3.64 2.47 0.73 o -11 1 1 80.74 85.22 3.90 o -10 1 1 74.82 75.07 3.93 o -9 1 1 153.30 151.51 2.46 o -8 1 1 177.18 184.99 2.53 o -7 1 1 59.64 67.66 1.36 o -6 1 1 336.18 396.09 5.93 o -5 1 1 2027.61 2570.04 42.47 o -4 1 1 54.30 71.11 1.62 o -3 1 1 306.88 335.27 29.46 o -2 1 1 1805.94 1538.76 21.05 o -1 1 1 487.24 377.78 7.05 o 0 1 1 1047.39 825.81 11.10 o 1 1 1 2209.07 1923.56 181.39 o 2 1 1 327.60 341.31 66.32 o 3 1 1 280.07 291.03 43.08 o 4 1 1 242.12 274.99 3.12 o 5 1 1 1.21 1.51 0.50 o 6 1 1 156.47 191.47 3.63 o 7 1 1 164.32 186.56 5.33 o 8 1 1 171.48 177.03 2.57 o 9 1 1 121.95 128.91 2.36 o 10 1 1 45.29 46.79 1.26 o 11 1 1 27.18 25.76 0.72 o -11 2 1 17.85 13.01 0.87 o -10 2 1 55.34 65.72 1.94 o -9 2 1 44.05 45.09 1.34 o -8 2 1 22.31 24.56 0.85 o -7 2 1 100.38 107.33 2.84 o -6 2 1 98.10 109.82 2.62 o -5 2 1 13.82 13.15 0.57 o -4 2 1 301.01 262.49 3.25 o -3 2 1 230.03 187.59 2.55 o -2 2 1 1234.16 1070.35 5.32 o -1 2 1 2564.47 2025.39 6.74 o 0 2 1 71.93 60.87 0.96 o 1 2 1 205.16 172.18 2.26 o 2 2 1 753.06 668.18 4.51 o 3 2 1 93.83 92.64 2.02 o 4 2 1 807.33 726.79 5.52 o 5 2 1 123.86 114.37 2.65 o 6 2 1 153.16 173.81 3.29 o 7 2 1 85.78 91.32 2.41 o 8 2 1 107.51 115.27 3.16 o 9 2 1 59.96 64.86 1.97 o 10 2 1 129.57 124.41 3.71 o 11 2 1 10.74 11.42 0.89 o -11 3 1 20.98 16.97 0.99 o -10 3 1 50.64 45.64 1.24 o -9 3 1 11.04 13.16 0.85 o -8 3 1 12.09 11.12 0.79 o -7 3 1 30.69 25.37 0.85 o -6 3 1 230.06 188.99 3.66 o -5 3 1 66.64 64.75 1.97 o -4 3 1 55.49 51.43 1.52 o -3 3 1 7.26 6.94 0.55 o -2 3 1 69.38 71.24 1.93 o -1 3 1 191.33 174.98 2.60 o 0 3 1 253.02 217.33 6.34 o 1 3 1 156.80 148.76 2.63 o 2 3 1 117.42 121.97 2.57 o 3 3 1 174.22 154.69 2.91 o 4 3 1 457.81 429.56 4.92 o 5 3 1 8.67 7.77 0.67 o 6 3 1 0.39 -0.58 1.47 o 7 3 1 51.94 48.19 1.42 o 8 3 1 15.01 11.42 0.80 o 9 3 1 21.48 22.88 0.96 o 10 3 1 4.33 1.13 1.79 o -9 4 1 27.23 23.34 1.04 o -8 4 1 27.10 21.56 0.93 o -7 4 1 11.59 11.12 0.80 o -6 4 1 24.57 25.00 0.87 o -5 4 1 60.76 59.14 1.86 o -4 4 1 33.02 32.57 0.92 o -3 4 1 65.79 67.71 2.06 o -2 4 1 109.29 93.17 2.57 o -1 4 1 49.66 48.95 1.48 o 0 4 1 14.96 14.23 0.42 o 1 4 1 251.86 243.20 3.94 o 2 4 1 139.60 130.04 3.06 o 3 4 1 20.61 23.00 0.83 o 4 4 1 20.95 18.37 0.82 o 5 4 1 74.15 68.47 2.03 o 6 4 1 110.61 100.53 2.73 o 7 4 1 4.54 4.72 0.78 o 8 4 1 13.35 12.77 0.89 o 9 4 1 11.67 12.88 0.94 o -8 5 1 4.14 2.47 0.83 o -7 5 1 14.40 14.89 0.96 o -6 5 1 25.19 25.85 1.02 o -5 5 1 21.74 18.88 0.95 o -4 5 1 48.23 45.35 1.35 o -3 5 1 104.72 108.57 3.15 o -2 5 1 88.68 98.20 2.93 o -1 5 1 170.38 175.66 3.59 o 0 5 1 23.34 24.81 0.82 o 1 5 1 87.25 87.46 2.56 o 2 5 1 19.14 19.72 0.92 o 3 5 1 22.08 25.05 0.98 o 4 5 1 42.50 37.80 1.20 o 5 5 1 22.40 24.63 1.02 o 6 5 1 3.06 3.67 0.80 o 7 5 1 10.51 10.17 0.91 o -5 6 1 6.86 7.32 0.91 o -4 6 1 0.28 1.26 1.73 o -3 6 1 4.05 2.63 0.88 o -2 6 1 2.60 1.55 1.79 o -1 6 1 1.63 1.41 1.62 o 0 6 1 1.22 0.99 1.01 o 1 6 1 2.45 3.34 0.89 o 2 6 1 4.83 8.47 0.89 o 3 6 1 8.53 9.90 0.96 o 4 6 1 0.16 0.35 1.83 o 5 6 1 9.94 12.01 1.04 o -12 0 2 6.41 4.81 0.87 o -11 0 2 22.88 24.38 0.96 o -10 0 2 206.48 187.41 3.96 o -9 0 2 23.26 21.63 0.81 o -8 0 2 182.59 207.04 3.66 o -7 0 2 13.67 12.99 0.63 o -6 0 2 3.07 3.02 0.44 o -5 0 2 196.59 261.28 3.01 o -4 0 2 227.74 309.30 2.92 o -3 0 2 739.85 893.86 4.23 o -2 0 2 972.20 1285.63 4.32 o -1 0 2 62.89 45.00 0.79 o 0 0 2 448.64 417.70 1.29 o 1 0 2 8354.29 6588.93 8.53 o 2 0 2 75.95 90.06 1.47 o 3 0 2 603.01 797.78 4.57 o 4 0 2 470.27 599.32 4.51 o 5 0 2 502.88 599.87 4.98 o 6 0 2 11.87 14.13 0.60 o 7 0 2 31.82 36.86 1.11 o 8 0 2 20.45 20.55 0.80 o 9 0 2 1.44 2.12 1.51 o 10 0 2 33.74 33.78 1.07 o 11 0 2 0.95 0.35 1.59 o -12 1 2 15.74 15.91 1.09 o -11 1 2 79.04 77.08 2.49 o -10 1 2 2.61 2.74 1.11 o -9 1 2 32.22 33.49 0.73 o -8 1 2 35.12 35.87 0.74 o -7 1 2 91.04 109.02 2.34 o -6 1 2 176.54 216.58 2.25 o -5 1 2 176.58 244.33 2.15 o -4 1 2 173.61 224.94 4.60 o -3 1 2 151.51 155.38 11.78 o -2 1 2 1438.47 1482.18 117.03 o -1 1 2 2962.53 2645.69 47.57 o 0 1 2 1667.55 1365.24 21.65 o 1 1 2 413.85 349.45 15.63 o 2 1 2 122.00 136.36 9.88 o 3 1 2 468.63 537.26 43.89 o 4 1 2 226.88 276.41 2.29 o 5 1 2 339.09 427.15 4.57 o 6 1 2 34.83 43.96 2.25 o 7 1 2 99.63 123.79 2.09 o 8 1 2 22.13 24.96 0.58 o 9 1 2 12.09 13.06 0.57 o 10 1 2 37.74 35.51 0.77 o 11 1 2 12.13 12.24 0.65 o -11 2 2 3.35 -0.25 1.65 o -10 2 2 15.23 15.35 0.85 o -9 2 2 140.94 146.21 3.52 o -8 2 2 133.62 124.91 3.18 o -7 2 2 52.79 50.93 1.50 o -6 2 2 10.63 9.33 0.59 o -5 2 2 94.62 78.70 2.05 o -4 2 2 37.09 33.97 0.93 o -3 2 2 256.08 222.10 2.76 o -2 2 2 817.21 686.77 4.31 o -1 2 2 1096.20 954.67 4.38 o 0 2 2 333.01 270.99 6.15 o 1 2 2 6.86 4.52 0.36 o 2 2 2 424.39 393.81 3.64 o 3 2 2 281.52 266.25 3.25 o 4 2 2 292.88 279.99 3.62 o 5 2 2 227.20 211.40 3.51 o 6 2 2 74.85 68.46 2.04 o 7 2 2 57.73 56.86 1.82 o 8 2 2 12.16 14.39 0.81 o 9 2 2 6.54 7.82 0.79 o 10 2 2 12.03 10.61 0.87 o -11 3 2 23.13 25.07 1.06 o -10 3 2 33.07 27.83 1.04 o -9 3 2 16.76 17.06 0.90 o -8 3 2 106.61 98.62 2.65 o -7 3 2 431.70 366.89 5.07 o -6 3 2 195.98 156.24 3.37 o -5 3 2 187.45 162.38 3.26 o -4 3 2 214.55 194.30 3.30 o -3 3 2 447.80 406.94 4.25 o -2 3 2 298.42 274.22 3.35 o -1 3 2 141.93 134.92 2.17 o 0 3 2 419.15 340.21 4.10 o 1 3 2 348.51 307.30 3.67 o 2 3 2 55.50 55.53 1.70 o 3 3 2 129.88 130.70 2.85 o 4 3 2 51.56 55.85 1.59 o 5 3 2 36.38 31.64 0.99 o 6 3 2 94.10 85.61 2.38 o 7 3 2 33.85 25.49 0.93 o 8 3 2 69.77 61.19 1.75 o 9 3 2 8.18 8.23 0.83 o 10 3 2 41.62 35.78 1.18 o -10 4 2 1.51 0.90 1.68 o -9 4 2 2.59 3.22 1.64 o -8 4 2 20.60 18.22 0.92 o -7 4 2 19.39 15.48 0.87 o -6 4 2 7.39 5.91 0.69 o -5 4 2 74.82 67.87 1.97 o -4 4 2 64.34 63.38 1.93 o -3 4 2 14.16 12.82 0.71 o -2 4 2 28.98 25.84 0.79 o -1 4 2 7.65 6.64 0.50 o 0 4 2 54.32 49.55 1.00 o 1 4 2 80.18 82.08 2.20 o 2 4 2 113.38 114.34 2.98 o 3 4 2 36.72 33.51 1.05 o 4 4 2 8.99 11.27 0.76 o 5 4 2 55.74 47.64 1.45 o 6 4 2 12.81 11.37 0.84 o 7 4 2 9.35 9.37 0.83 o 8 4 2 26.36 23.47 1.03 o -8 5 2 17.83 18.18 1.03 o -7 5 2 30.61 30.87 1.09 o -6 5 2 11.47 12.60 0.91 o -5 5 2 12.60 15.47 0.88 o -4 5 2 12.18 11.04 0.82 o -3 5 2 44.01 44.03 1.43 o -2 5 2 5.47 6.74 0.74 o -1 5 2 24.25 21.73 0.73 o 0 5 2 12.39 12.57 0.47 o 1 5 2 59.55 65.15 1.92 o 2 5 2 164.74 181.43 4.00 o 3 5 2 4.05 0.77 1.70 o 4 5 2 89.99 104.52 3.02 o 5 5 2 20.07 19.44 1.02 o 6 5 2 5.62 5.47 0.87 o 7 5 2 1.53 -1.36 1.83 o -5 6 2 11.05 8.71 0.96 o -4 6 2 30.04 34.20 1.16 o -3 6 2 12.97 14.33 0.96 o -2 6 2 10.85 10.29 0.85 o -1 6 2 3.46 5.86 0.67 o 0 6 2 38.20 45.43 3.12 o 1 6 2 1.86 2.96 1.96 o 2 6 2 14.62 14.61 1.05 o 3 6 2 3.39 1.74 1.94 o 4 6 2 18.62 20.16 1.10 o -12 0 3 5.46 5.70 0.83 o -11 0 3 1.73 2.48 1.54 o -10 0 3 162.83 168.07 3.78 o -9 0 3 5.30 6.19 0.66 o -8 0 3 53.28 61.41 1.93 o -7 0 3 121.81 147.80 2.90 o -6 0 3 244.61 294.61 3.57 o -5 0 3 50.72 61.31 1.67 o -4 0 3 5.81 7.92 0.42 o -3 0 3 955.77 1246.33 5.27 o -2 0 3 257.48 288.46 2.24 o -1 0 3 1973.83 1565.13 4.29 o 0 0 3 520.49 400.51 1.57 o 1 0 3 1871.01 1735.57 5.05 o 2 0 3 978.79 987.88 4.51 o 3 0 3 235.87 304.74 3.01 o 4 0 3 142.49 163.62 2.52 o 5 0 3 56.92 55.27 1.59 o 6 0 3 49.18 64.98 1.81 o 7 0 3 12.72 10.72 0.68 o 8 0 3 0.12 -0.06 1.32 o 9 0 3 72.06 78.04 2.43 o 10 0 3 20.83 20.85 0.93 o -12 1 3 5.86 5.31 0.58 o -11 1 3 4.86 2.11 1.25 o -10 1 3 111.94 117.24 2.37 o -9 1 3 138.63 150.39 3.02 o -8 1 3 75.98 83.15 1.57 o -7 1 3 34.47 34.96 0.73 o -6 1 3 63.53 68.42 1.43 o -5 1 3 75.13 93.24 1.61 o -4 1 3 52.66 61.75 1.15 o -3 1 3 630.24 746.52 12.28 o -2 1 3 3955.13 4214.61 231.38 o -1 1 3 1782.45 1493.63 35.18 o 0 1 3 25.25 22.03 0.33 o 1 1 3 733.42 659.54 18.07 o 2 1 3 97.20 89.72 1.73 o 3 1 3 55.19 63.40 1.55 o 4 1 3 243.78 267.91 3.20 o 5 1 3 132.63 152.38 2.93 o 6 1 3 7.60 8.05 0.91 o 7 1 3 427.49 481.15 3.93 o 8 1 3 32.46 33.74 0.85 o 9 1 3 268.18 278.42 3.51 o 10 1 3 25.00 27.49 0.70 o -11 2 3 8.60 6.65 0.79 o -10 2 3 81.18 77.46 2.30 o -9 2 3 189.35 205.49 4.15 o -8 2 3 76.94 84.64 2.28 o -7 2 3 41.24 43.46 1.46 o -6 2 3 95.05 112.16 2.62 o -5 2 3 86.33 87.42 2.20 o -4 2 3 497.58 529.70 4.62 o -3 2 3 113.83 121.56 2.17 o -2 2 3 275.53 242.51 2.64 o -1 2 3 155.39 129.67 1.71 o 0 2 3 583.06 524.20 10.87 o 1 2 3 72.13 53.80 1.35 o 2 2 3 389.72 340.29 3.42 o 3 2 3 150.02 123.86 2.39 o 4 2 3 11.88 10.98 0.59 o 5 2 3 163.60 157.20 3.14 o 6 2 3 11.02 9.77 0.69 o 7 2 3 70.37 68.36 2.01 o 8 2 3 74.66 76.75 2.24 o 9 2 3 8.91 9.48 0.81 o 10 2 3 6.30 3.47 1.81 o -11 3 3 8.17 9.23 0.85 o -10 3 3 8.86 9.22 0.83 o -9 3 3 94.87 95.43 2.83 o -8 3 3 0.49 1.93 1.42 o -7 3 3 24.42 22.37 0.84 o -6 3 3 30.38 25.18 0.80 o -5 3 3 90.22 81.86 2.08 o -4 3 3 166.31 158.67 3.01 o -3 3 3 119.59 115.51 2.45 o -2 3 3 93.04 91.11 1.99 o -1 3 3 10.27 11.32 0.41 o 0 3 3 214.81 198.07 5.70 o 1 3 3 64.71 52.93 1.46 o 2 3 3 51.68 59.11 1.69 o 3 3 3 95.79 93.66 2.58 o 4 3 3 74.00 70.88 2.09 o 5 3 3 27.58 24.33 0.83 o 6 3 3 18.94 14.78 0.78 o 7 3 3 30.81 27.39 0.97 o 8 3 3 1.56 0.68 1.48 o 9 3 3 3.27 2.02 1.80 o -10 4 3 4.63 5.94 0.83 o -9 4 3 0.33 -0.49 1.61 o -8 4 3 30.83 27.69 1.03 o -7 4 3 83.30 68.75 2.15 o -6 4 3 16.31 13.03 0.81 o -5 4 3 24.23 25.20 0.83 o -4 4 3 51.45 48.07 1.45 o -3 4 3 70.24 67.94 2.03 o -2 4 3 1.08 0.08 1.12 o -1 4 3 9.38 7.17 0.50 o 0 4 3 89.02 90.36 1.48 o 1 4 3 31.35 25.79 0.80 o 2 4 3 239.08 230.33 4.04 o 3 4 3 74.42 70.49 2.23 o 4 4 3 98.09 87.76 2.53 o 5 4 3 25.04 22.39 0.90 o 6 4 3 29.26 28.63 1.01 o 7 4 3 34.70 33.28 1.10 o 8 4 3 9.38 8.74 0.85 o -8 5 3 3.34 1.05 1.77 o -7 5 3 9.51 13.05 0.88 o -6 5 3 2.33 -0.53 1.77 o -5 5 3 13.38 9.52 0.86 o -4 5 3 30.49 27.82 0.93 o -3 5 3 34.65 30.96 0.95 o -2 5 3 55.56 56.28 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