#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:18:30 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180999 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/79/2207905.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_2207905_Fobs loop_ _publ_author_name 'Gokul Raj, Srinivasan' 'Kumar, Gubendiran Ramesh' 'Mohan, Rajagopal' 'Jayavel, Ramasamy' _publ_section_title ; L-Histidinium trifluoroacetate ; _journal_coeditor_code SU6250 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o5 _journal_page_last o7 _journal_volume 62 _journal_year 2006 _space_group_IT_number 1 _symmetry_space_group_name_Hall 'P 1' _symmetry_space_group_name_H-M 'P 1' _cell_angle_alpha 96.193 _cell_angle_beta 99.853 _cell_angle_gamma 102.106 _cell_length_a 5.1724 _cell_length_b 8.8183 _cell_length_c 12.4807 _exptl_crystal_F_000 276.00 _reflns_d_resolution_high 0.8317 _cod_data_source_file su6250Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' LHTFA/MOHAN' _shelx_refln_list_code 4 _shelx_f_calc_maximum 62.78 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, 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 2 2 -14 13.04 15.44 0.33 o 0 3 -14 8.30 7.84 0.21 o 1 3 -14 15.40 17.13 0.34 o 0 4 -14 1.92 2.32 0.10 o 1 4 -14 9.34 9.86 0.25 o 2 2 -13 13.31 13.46 0.36 o 1 3 -13 2.24 2.56 0.12 o 2 3 -13 78.56 92.63 0.87 o 3 3 -13 0.32 0.67 0.08 o 0 4 -13 19.82 20.19 0.41 o 1 4 -13 30.60 30.85 0.49 o 2 4 -13 28.83 33.10 0.50 o 0 5 -13 21.45 23.20 0.40 o 1 5 -13 11.05 11.21 0.28 o 2 5 -13 3.29 3.08 0.11 o 0 6 -13 0.47 0.88 0.08 o 1 6 -13 2.46 2.72 0.11 o 2 3 -12 13.02 12.86 0.37 o 3 3 -12 32.69 32.47 0.51 o 2 4 -12 18.12 16.48 0.39 o 3 4 -12 42.35 39.39 0.51 o 0 5 -12 18.29 19.06 0.43 o 1 5 -12 42.07 44.02 0.62 o 2 5 -12 33.29 35.48 0.51 o 3 5 -12 6.39 7.97 0.21 o 0 6 -12 5.54 7.17 0.22 o 1 6 -12 64.22 70.29 0.72 o 2 6 -12 2.11 3.11 0.11 o 0 7 -12 49.09 48.66 0.53 o 1 7 -12 2.40 2.15 0.10 o 2 4 -11 40.49 38.87 0.63 o 0 5 -11 2.44 2.40 0.12 o 2 5 -11 7.54 7.27 0.15 o 3 5 -11 12.15 13.01 0.30 o 0 6 -11 14.28 14.29 0.38 o 1 6 -11 38.80 43.20 0.63 o 2 6 -11 68.51 61.99 0.66 o 1 7 -11 13.31 15.51 0.33 o 2 7 -11 13.35 11.45 0.24 o 0 8 -11 32.90 38.17 0.44 o 3 5 -10 8.31 6.78 0.20 o 1 6 -10 1.30 1.20 0.10 o 2 6 -10 50.18 42.89 0.60 o 3 6 -10 24.23 25.40 0.39 o 0 7 -10 17.10 18.33 0.42 o 1 7 -10 3.76 4.10 0.14 o 2 7 -10 3.36 3.79 0.13 o 0 8 -10 3.36 3.61 0.13 o 1 8 -10 8.09 12.61 0.28 o 2 7 -9 0.96 1.62 0.10 o 0 -10 0 2.53 2.34 0.10 o 1 -10 0 3.72 3.87 0.13 o 2 -10 0 5.51 6.95 0.21 o 3 -10 0 6.54 5.75 0.17 o -1 -9 0 7.86 7.43 0.23 o 0 -9 0 2.70 2.23 0.12 o 1 -9 0 27.30 28.32 0.54 o 2 -9 0 11.56 13.51 0.37 o 3 -9 0 22.52 23.69 0.45 o 4 -9 0 8.80 7.84 0.20 o -2 -8 0 24.48 23.79 0.45 o -1 -8 0 71.45 71.28 0.86 o 0 -8 0 64.60 59.21 0.80 o 1 -8 0 6.71 5.70 0.17 o 2 -8 0 35.25 38.48 0.65 o 3 -8 0 18.83 18.35 0.45 o 4 -8 0 18.99 18.10 0.40 o -3 -7 0 8.82 7.87 0.23 o -2 -7 0 16.96 16.39 0.43 o -1 -7 0 45.92 47.27 0.71 o 0 -7 0 5.76 4.69 0.14 o 1 -7 0 24.69 26.27 0.51 o 2 -7 0 35.73 41.18 0.65 o 3 -7 0 22.93 22.42 0.50 o 4 -7 0 20.59 20.42 0.47 o 5 -7 0 3.21 3.23 0.12 o -4 -6 0 0.72 1.02 0.08 o -3 -6 0 23.93 23.83 0.49 o -2 -6 0 19.55 18.39 0.45 o -1 -6 0 131.30 122.47 1.06 o 0 -6 0 90.80 90.03 0.85 o 1 -6 0 165.86 151.48 1.09 o 2 -6 0 3.11 3.55 0.11 o 3 -6 0 3.73 3.49 0.12 o 4 -6 0 111.77 109.69 1.09 o 5 -6 0 3.17 4.06 0.14 o -4 -5 0 2.22 2.39 0.11 o -3 -5 0 17.54 20.48 0.47 o -2 -5 0 51.46 54.08 0.71 o -1 -5 0 295.77 294.81 1.46 o 0 -5 0 616.46 620.81 10.44 o 1 -5 0 372.42 326.69 1.40 o 2 -5 0 122.71 121.05 0.91 o 3 -5 0 3.64 3.06 0.10 o 4 -5 0 30.87 28.63 0.56 o 5 -5 0 1.49 1.82 0.11 o -4 -4 0 24.28 24.86 0.50 o -3 -4 0 126.49 120.45 1.11 o -2 -4 0 25.31 23.72 0.43 o -1 -4 0 96.34 105.81 0.74 o 0 -4 0 54.60 44.97 0.44 o 1 -4 0 69.95 58.42 0.50 o 2 -4 0 262.80 267.08 1.22 o 3 -4 0 95.37 95.63 0.85 o 4 -4 0 48.60 51.74 0.73 o 5 -4 0 3.28 2.08 0.11 o 6 -4 0 1.93 2.56 0.10 o -5 -3 0 3.80 3.33 0.13 o -4 -3 0 7.62 8.79 0.28 o -3 -3 0 56.26 56.59 0.72 o -2 -3 0 63.22 71.21 0.65 o -1 -3 0 230.27 222.57 0.93 o 0 -3 0 369.72 348.45 5.43 o 1 -3 0 671.62 594.39 7.53 o 2 -3 0 491.44 454.30 7.68 o 3 -3 0 74.74 74.91 0.71 o 4 -3 0 2.69 3.46 0.12 o 5 -3 0 13.21 13.97 0.39 o 6 -3 0 18.08 17.14 0.32 o -5 -2 0 17.04 18.09 0.40 o -4 -2 0 50.75 46.48 0.71 o -3 -2 0 57.92 52.45 0.64 o -2 -2 0 86.83 83.75 0.63 o -1 -2 0 37.99 44.53 0.35 o 0 -2 0 3263.17 3307.00 16.54 o 1 -2 0 3223.16 3207.22 17.59 o 2 -2 0 517.14 486.85 7.35 o 3 -2 0 16.23 15.71 0.32 o 4 -2 0 67.59 63.95 0.78 o 5 -2 0 3.18 2.79 0.13 o 6 -2 0 1.46 1.50 0.09 o -5 -1 0 14.92 20.70 0.46 o -4 -1 0 2.51 4.08 0.14 o -3 -1 0 172.53 156.25 1.03 o -2 -1 0 175.26 178.92 0.84 o -1 -1 0 446.90 393.78 4.80 o 0 -1 0 220.64 203.46 2.32 o 1 -1 0 586.79 468.26 4.91 o 2 -1 0 321.47 321.61 5.59 o 3 -1 0 279.45 272.99 1.28 o 4 -1 0 70.62 69.09 0.81 o 5 -1 0 5.52 6.42 0.19 o 6 -1 0 18.60 17.27 0.32 o -5 0 0 38.56 34.04 0.60 o -4 0 0 81.08 73.69 0.84 o -3 0 0 47.57 45.93 0.53 o -2 0 0 357.07 369.68 6.08 o -1 0 0 1288.87 1272.74 8.44 o 1 0 0 1286.68 1202.43 8.20 o 2 0 0 357.70 358.95 5.99 o 3 0 0 48.47 45.62 0.53 o 4 0 0 80.22 68.08 0.81 o 5 0 0 38.06 31.88 0.58 o -6 1 0 18.71 18.61 0.33 o -5 1 0 5.41 6.50 0.19 o -4 1 0 70.56 72.36 0.83 o -3 1 0 279.59 288.93 1.32 o -2 1 0 320.57 332.26 5.70 o -1 1 0 581.23 497.07 5.06 o 1 1 0 450.65 389.13 4.76 o 2 1 0 174.62 172.58 0.82 o 3 1 0 171.22 148.34 1.01 o 4 1 0 2.69 3.92 0.13 o 5 1 0 14.88 19.28 0.45 o -6 2 0 1.56 1.83 0.10 o -5 2 0 3.18 2.98 0.13 o -4 2 0 66.86 70.67 0.82 o -3 2 0 15.41 15.61 0.32 o -2 2 0 513.02 496.50 7.41 o -1 2 0 3221.36 3354.77 17.99 o 0 2 0 3251.72 3285.27 16.48 o 1 2 0 37.89 43.29 0.34 o 2 2 0 87.29 83.61 0.63 o 3 2 0 58.36 52.49 0.64 o 4 2 0 49.99 44.89 0.69 o 5 2 0 17.49 17.98 0.41 o -6 3 0 17.87 17.88 0.33 o -5 3 0 13.44 15.45 0.41 o -4 3 0 2.89 3.71 0.13 o -3 3 0 73.17 77.09 0.72 o -2 3 0 493.52 484.48 7.90 o -1 3 0 674.68 642.03 7.82 o 0 3 0 369.55 361.48 5.54 o 1 3 0 231.45 223.32 0.93 o 2 3 0 63.62 70.51 0.64 o 3 3 0 56.35 55.63 0.71 o 4 3 0 8.00 8.63 0.25 o 5 3 0 3.89 3.23 0.13 o -6 4 0 1.97 2.66 0.10 o -5 4 0 3.41 2.38 0.12 o -4 4 0 48.20 54.37 0.75 o -3 4 0 94.67 100.95 0.88 o -2 4 0 263.81 276.59 1.23 o -1 4 0 67.29 57.67 0.50 o 0 4 0 54.08 44.77 0.44 o 1 4 0 97.71 108.07 0.75 o 2 4 0 24.97 24.13 0.43 o 3 4 0 126.35 118.39 1.10 o 4 4 0 23.89 24.61 0.50 o -5 5 0 1.45 1.75 0.11 o -4 5 0 31.04 30.86 0.58 o -3 5 0 3.59 3.00 0.10 o -2 5 0 122.35 122.09 0.91 o -1 5 0 371.68 336.53 1.42 o 0 5 0 616.30 636.33 10.55 o 1 5 0 295.36 297.35 1.46 o 2 5 0 51.29 54.22 0.71 o 3 5 0 17.25 18.80 0.46 o 4 5 0 2.22 2.54 0.11 o -5 6 0 3.14 4.10 0.14 o -4 6 0 111.42 113.49 1.10 o -3 6 0 3.95 3.66 0.13 o -2 6 0 2.97 3.71 0.11 o -1 6 0 164.51 150.36 1.08 o 0 6 0 90.23 88.79 0.85 o 1 6 0 130.55 121.30 1.05 o 2 6 0 19.01 16.58 0.44 o 3 6 0 23.72 23.03 0.48 o 4 6 0 0.72 0.86 0.08 o -5 7 0 3.32 3.26 0.12 o -4 7 0 20.97 21.63 0.48 o -3 7 0 22.75 22.71 0.50 o -2 7 0 36.25 44.21 0.66 o -1 7 0 24.98 28.05 0.53 o 0 7 0 5.76 4.61 0.14 o 1 7 0 45.59 46.32 0.71 o 2 7 0 16.93 16.80 0.42 o 3 7 0 8.84 8.03 0.22 o -4 8 0 18.92 18.45 0.41 o -3 8 0 19.22 19.84 0.47 o -2 8 0 35.52 39.72 0.65 o -1 8 0 6.69 6.23 0.19 o 0 8 0 63.97 59.38 0.80 o 1 8 0 71.92 72.54 0.86 o 2 8 0 24.45 24.17 0.45 o -4 9 0 8.83 8.07 0.24 o -3 9 0 22.49 25.28 0.47 o -2 9 0 11.45 13.94 0.37 o -1 9 0 27.07 27.99 0.53 o 0 9 0 2.83 2.56 0.12 o 1 9 0 8.02 7.84 0.23 o -3 10 0 6.42 5.88 0.17 o -2 10 0 5.61 7.08 0.21 o -1 10 0 3.56 3.82 0.13 o 0 10 0 2.54 2.33 0.10 o 0 -10 1 11.77 10.50 0.27 o 1 -10 1 12.65 15.01 0.34 o 2 -10 1 1.23 1.57 0.10 o 3 -10 1 6.26 5.76 0.17 o -2 -9 1 13.81 13.57 0.27 o -1 -9 1 6.58 6.38 0.19 o 0 -9 1 21.67 23.56 0.48 o 1 -9 1 107.96 110.37 1.04 o 2 -9 1 14.17 16.66 0.41 o 3 -9 1 39.31 34.90 0.55 o 4 -9 1 24.37 23.31 0.38 o -2 -8 1 5.92 5.94 0.17 o -1 -8 1 1.81 1.57 0.10 o 0 -8 1 158.65 162.64 1.32 o 1 -8 1 40.26 32.54 0.60 o 2 -8 1 72.98 68.46 0.87 o 3 -8 1 20.47 20.53 0.47 o 4 -8 1 4.54 5.17 0.15 o -3 -7 1 6.24 6.09 0.19 o -2 -7 1 16.95 17.08 0.44 o -1 -7 1 66.74 64.20 0.82 o 0 -7 1 15.58 13.83 0.38 o 1 -7 1 31.92 33.12 0.57 o 2 -7 1 101.55 94.30 0.98 o 3 -7 1 24.74 21.36 0.49 o 4 -7 1 31.06 31.84 0.57 o 5 -7 1 3.83 2.91 0.12 o -4 -6 1 2.07 1.30 0.09 o -3 -6 1 1.73 1.41 0.10 o -2 -6 1 167.41 169.21 1.33 o -1 -6 1 206.15 207.34 1.36 o 0 -6 1 11.35 11.68 0.31 o 1 -6 1 44.48 53.67 0.65 o 2 -6 1 161.80 169.63 1.20 o 3 -6 1 56.83 55.44 0.76 o 4 -6 1 51.11 53.73 0.77 o 5 -6 1 11.38 11.30 0.32 o -4 -5 1 1.60 1.56 0.10 o -3 -5 1 23.90 18.91 0.46 o -2 -5 1 123.10 132.61 1.09 o -1 -5 1 97.79 97.98 0.82 o 0 -5 1 82.01 86.18 0.71 o 1 -5 1 232.35 240.95 1.19 o 2 -5 1 406.22 388.67 1.66 o 3 -5 1 44.54 48.53 0.66 o 4 -5 1 50.09 45.33 0.70 o 5 -5 1 12.93 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154.21 174.40 1.32 o -3 -1 1 62.64 65.77 0.66 o -2 -1 1 127.72 113.14 0.66 o -1 -1 1 434.46 463.30 5.14 o 0 -1 1 15.32 17.74 0.13 o 1 -1 1 1404.27 1462.66 9.81 o 2 -1 1 1201.01 1206.37 11.84 o 3 -1 1 264.20 260.90 1.28 o 4 -1 1 197.91 189.44 1.36 o 5 -1 1 5.91 7.29 0.21 o -6 0 1 1.66 2.33 0.10 o -5 0 1 29.07 31.60 0.58 o -4 0 1 61.86 72.74 0.83 o -3 0 1 69.02 76.37 0.68 o -2 0 1 337.32 359.65 5.93 o -1 0 1 471.57 408.13 4.44 o 0 0 1 382.13 370.97 2.75 o 1 0 1 2235.35 2470.28 13.30 o 2 0 1 1561.25 1629.27 14.23 o 3 0 1 0.70 1.18 0.06 o 4 0 1 71.92 82.37 0.90 o 5 0 1 36.49 35.16 0.61 o -6 1 1 8.92 9.14 0.24 o -5 1 1 18.32 22.46 0.49 o -4 1 1 26.49 24.49 0.49 o -3 1 1 190.95 178.36 1.03 o -2 1 1 242.23 263.24 5.01 o -1 1 1 857.62 839.42 6.94 o 0 1 1 549.56 488.75 4.27 o 1 1 1 1039.39 1115.46 9.00 o 2 1 1 280.62 287.63 1.11 o 3 1 1 137.44 144.12 1.02 o 4 1 1 43.81 46.13 0.70 o 5 1 1 47.99 46.43 0.66 o -6 2 1 4.47 4.19 0.13 o -5 2 1 2.60 3.16 0.14 o -4 2 1 99.90 101.70 0.97 o -3 2 1 237.92 271.88 1.30 o -2 2 1 200.62 219.16 0.91 o -1 2 1 889.69 866.21 8.08 o 0 2 1 1935.43 1951.84 12.27 o 1 2 1 478.25 459.93 6.40 o 2 2 1 173.29 164.09 0.91 o 3 2 1 46.07 43.84 0.60 o 4 2 1 57.65 53.77 0.77 o 5 2 1 16.43 13.88 0.35 o -6 3 1 6.99 6.61 0.19 o -5 3 1 35.13 40.53 0.66 o -4 3 1 88.70 92.05 0.94 o -3 3 1 354.05 362.79 1.58 o -2 3 1 254.85 274.86 1.11 o -1 3 1 323.97 305.11 5.36 o 0 3 1 46.75 49.02 0.39 o 1 3 1 128.12 106.19 0.66 o 2 3 1 156.08 131.86 0.91 o 3 3 1 42.22 36.78 0.59 o 4 3 1 8.58 8.93 0.26 o 5 3 1 79.58 77.89 0.70 o -6 4 1 2.55 2.77 0.11 o -5 4 1 10.78 12.01 0.32 o -4 4 1 95.73 99.56 1.00 o -3 4 1 92.51 105.27 0.89 o -2 4 1 149.13 143.59 0.88 o -1 4 1 17.51 20.66 0.30 o 0 4 1 274.70 278.74 1.13 o 1 4 1 802.81 735.61 11.24 o 2 4 1 42.55 40.00 0.57 o 3 4 1 121.18 113.22 1.09 o 4 4 1 2.36 3.08 0.12 o -5 5 1 16.08 19.94 0.45 o -4 5 1 51.49 49.91 0.73 o -3 5 1 97.25 102.31 0.94 o -2 5 1 413.82 391.00 1.65 o -1 5 1 49.97 43.98 0.52 o 0 5 1 147.90 148.50 0.96 o 1 5 1 23.33 22.05 0.41 o 2 5 1 220.92 203.45 1.40 o 3 5 1 30.32 29.71 0.57 o 4 5 1 5.11 6.41 0.18 o -5 6 1 23.71 20.32 0.43 o -4 6 1 11.10 9.51 0.30 o -3 6 1 17.07 15.50 0.40 o -2 6 1 28.22 22.85 0.44 o -1 6 1 109.04 133.79 1.03 o 0 6 1 60.04 71.04 0.77 o 1 6 1 4.51 5.62 0.17 o 2 6 1 74.22 69.19 0.86 o 3 6 1 23.27 24.71 0.49 o -5 7 1 1.44 1.42 0.10 o -4 7 1 5.94 4.59 0.15 o -3 7 1 76.39 78.85 0.92 o -2 7 1 6.91 5.80 0.18 o -1 7 1 14.72 14.02 0.38 o 0 7 1 90.67 86.19 0.94 o 1 7 1 1.98 2.17 0.10 o 2 7 1 31.42 34.24 0.59 o 3 7 1 5.87 6.88 0.20 o -4 8 1 12.66 12.54 0.34 o -3 8 1 35.40 37.05 0.63 o -2 8 1 46.85 43.68 0.69 o -1 8 1 1.35 1.39 0.09 o 0 8 1 3.16 2.97 0.13 o 1 8 1 20.36 21.53 0.47 o 2 8 1 19.00 18.80 0.39 o -4 9 1 5.27 5.77 0.17 o -3 9 1 32.92 32.53 0.52 o -2 9 1 28.59 27.38 0.51 o -1 9 1 57.95 61.00 0.76 o 0 9 1 12.20 12.09 0.34 o 1 9 1 57.44 59.52 0.65 o -3 10 1 4.87 4.46 0.13 o -2 10 1 7.08 6.80 0.20 o -1 10 1 12.64 10.54 0.28 o 0 10 1 1.84 2.70 0.10 o 0 -10 2 18.45 19.78 0.36 o 1 -10 2 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