#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/83/2208348.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_2208348_Fobs loop_ _publ_author_name 'Gokul Raj, S.' 'Ramesh Kumar, G.' 'Raghavalu, Thenneti' 'Mohan, R.' 'Jayavel, R.' _publ_section_title ; L-Histidinium tetrafluoroborate ; _journal_coeditor_code HG6303 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1178 _journal_page_last o1180 _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 93.482 _cell_angle_gamma 90.000 _cell_length_a 5.0259 _cell_length_b 9.0894 _cell_length_c 10.2178 _exptl_crystal_F_000 248.00 _reflns_d_resolution_high 0.8322 _[local]_cod_data_source_file hg6303Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' MOHAN HFB' _shelx_refln_list_code 4 _shelx_f_calc_maximum 64.54 _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 0 127.88 137.55 1.28 o 2 0 0 100.07 84.19 1.48 o 3 0 0 29.53 27.21 0.21 o 4 0 0 66.33 67.15 0.42 o 5 0 0 96.11 94.74 0.52 o 6 0 0 25.54 25.81 0.20 o 1 1 0 1657.37 1643.42 5.81 o 2 1 0 7.56 6.32 0.08 o 3 1 0 71.67 69.18 0.34 o 4 1 0 0.79 0.79 0.03 o 5 1 0 17.64 16.45 0.22 o 6 1 0 7.80 7.10 0.11 o 0 2 0 879.79 828.26 3.75 o 1 2 0 461.11 426.64 2.92 o 2 2 0 366.15 382.74 3.54 o 3 2 0 234.68 221.67 3.42 o 4 2 0 27.36 28.02 0.28 o 5 2 0 16.20 17.73 0.22 o 1 3 0 113.24 112.78 1.67 o 2 3 0 216.62 212.56 2.85 o 3 3 0 42.13 43.66 0.30 o 4 3 0 150.76 150.23 0.66 o 5 3 0 37.61 39.81 0.33 o 0 4 0 1433.10 1452.39 7.42 o 1 4 0 78.05 70.93 0.29 o 2 4 0 220.24 218.35 3.23 o 3 4 0 44.94 42.28 0.32 o 4 4 0 155.18 163.18 0.70 o 5 4 0 37.43 36.82 0.30 o 1 5 0 173.55 171.08 2.79 o 2 5 0 171.40 150.96 0.56 o 3 5 0 175.10 168.97 0.68 o 4 5 0 22.39 20.48 0.25 o 5 5 0 60.21 63.69 0.36 o 0 6 0 43.70 43.45 0.29 o 1 6 0 17.98 20.39 0.21 o 2 6 0 131.72 136.18 0.59 o 3 6 0 137.28 127.06 0.61 o 4 6 0 1.11 1.17 0.04 o 5 6 0 8.17 9.23 0.12 o 1 7 0 1.58 1.15 0.03 o 2 7 0 1.73 2.13 0.06 o 3 7 0 178.27 181.48 0.73 o 4 7 0 31.92 36.12 0.29 o 0 8 0 84.69 87.28 0.50 o 1 8 0 142.47 139.83 0.64 o 2 8 0 23.72 23.93 0.26 o 3 8 0 11.36 10.02 0.17 o 4 8 0 3.91 4.64 0.09 o 1 9 0 37.58 37.65 0.32 o 2 9 0 105.26 104.62 0.51 o 3 9 0 17.68 19.02 0.19 o 0 10 0 0.50 0.66 0.03 o 1 10 0 0.79 0.52 0.03 o 2 10 0 17.67 17.00 0.17 o -6 0 1 0.20 0.58 0.03 o -5 0 1 23.77 22.51 0.26 o -4 0 1 110.94 109.48 0.53 o -3 0 1 1234.16 1277.76 8.38 o -2 0 1 335.84 348.68 3.12 o -1 0 1 28.60 22.89 0.10 o 0 0 1 20.65 17.23 0.09 o 1 0 1 5.34 7.30 0.06 o 2 0 1 398.48 384.56 3.38 o 3 0 1 96.80 91.31 0.40 o 4 0 1 12.55 11.17 0.17 o 5 0 1 17.11 15.32 0.21 o -6 1 1 5.92 4.14 0.09 o -5 1 1 73.50 71.03 0.45 o -4 1 1 74.27 77.24 0.45 o -3 1 1 41.85 37.78 0.25 o -2 1 1 107.10 113.44 1.78 o -1 1 1 1342.55 1290.38 5.13 o 0 1 1 131.75 129.69 6.60 o 1 1 1 1139.91 1134.79 4.85 o 2 1 1 1796.52 1850.15 8.52 o 3 1 1 60.96 50.95 0.30 o 4 1 1 35.52 35.96 0.31 o 5 1 1 45.95 42.39 0.34 o -5 2 1 10.99 12.96 0.19 o -4 2 1 101.75 106.92 0.54 o -3 2 1 70.49 66.08 0.35 o -2 2 1 783.74 769.93 5.26 o -1 2 1 870.99 783.20 4.23 o 0 2 1 1496.15 1444.91 15.55 o 1 2 1 748.65 704.90 4.06 o 2 2 1 113.39 110.95 1.92 o 3 2 1 175.47 166.64 3.02 o 4 2 1 22.84 20.83 0.24 o 5 2 1 27.02 26.78 0.27 o -5 3 1 25.21 27.63 0.28 o -4 3 1 28.02 26.71 0.28 o -3 3 1 53.17 53.19 0.33 o -2 3 1 66.99 67.72 0.30 o -1 3 1 183.45 185.55 2.19 o 0 3 1 1264.52 1229.62 8.35 o 1 3 1 9.67 10.44 0.10 o 2 3 1 69.70 70.77 0.31 o 3 3 1 43.30 43.73 0.31 o 4 3 1 184.40 175.99 0.71 o 5 3 1 17.42 17.76 0.22 o -5 4 1 4.95 4.85 0.12 o -4 4 1 2.26 2.19 0.07 o -3 4 1 71.27 72.61 0.42 o -2 4 1 494.18 481.62 4.88 o -1 4 1 257.84 248.52 2.96 o 0 4 1 513.38 512.21 2.94 o 1 4 1 843.32 849.54 5.86 o 2 4 1 38.61 41.91 0.27 o 3 4 1 318.30 309.24 4.64 o 4 4 1 15.98 17.57 0.23 o 5 4 1 35.37 36.57 0.29 o -5 5 1 10.02 9.54 0.15 o -4 5 1 114.07 111.11 0.58 o -3 5 1 126.13 129.75 0.59 o -2 5 1 91.67 92.36 0.44 o -1 5 1 109.17 107.24 0.42 o 0 5 1 44.60 43.56 1.12 o 1 5 1 522.80 528.77 5.14 o 2 5 1 308.77 305.05 4.34 o 3 5 1 58.58 56.25 0.39 o 4 5 1 50.39 52.62 0.39 o 5 5 1 39.58 39.65 0.28 o -5 6 1 24.17 23.30 0.19 o -4 6 1 27.22 28.31 0.28 o -3 6 1 9.46 10.14 0.18 o -2 6 1 121.94 120.57 0.55 o -1 6 1 14.34 13.57 0.17 o 0 6 1 176.33 179.67 1.02 o 1 6 1 112.74 110.39 0.49 o 2 6 1 61.82 64.74 0.41 o 3 6 1 2.53 2.22 0.07 o 4 6 1 8.27 9.19 0.16 o -4 7 1 0.13 0.04 0.05 o -3 7 1 6.32 8.21 0.16 o -2 7 1 2.88 2.76 0.09 o -1 7 1 187.75 180.51 0.69 o 0 7 1 116.05 118.28 3.88 o 1 7 1 57.17 57.13 0.39 o 2 7 1 75.75 68.68 0.44 o 3 7 1 97.95 101.28 0.54 o 4 7 1 55.33 60.73 0.37 o -4 8 1 5.18 4.45 0.09 o -3 8 1 52.40 54.86 0.37 o -2 8 1 4.50 5.32 0.13 o -1 8 1 288.87 281.92 0.92 o 0 8 1 38.83 39.80 0.24 o 1 8 1 17.22 15.43 0.22 o 2 8 1 36.97 32.91 0.31 o 3 8 1 23.47 26.71 0.26 o 4 8 1 13.05 12.63 0.14 o -3 9 1 9.06 10.37 0.14 o -2 9 1 37.11 35.74 0.30 o -1 9 1 50.73 50.96 0.37 o 0 9 1 123.39 120.26 0.41 o 1 9 1 15.04 15.80 0.21 o 2 9 1 14.19 13.38 0.18 o 3 9 1 24.90 24.67 0.21 o -2 10 1 17.76 16.88 0.17 o -1 10 1 18.17 15.40 0.18 o 0 10 1 28.71 26.67 0.24 o 1 10 1 9.26 8.40 0.13 o 2 10 1 3.86 4.18 0.09 o -6 0 2 6.56 8.92 0.12 o -5 0 2 1.72 1.59 0.05 o -4 0 2 27.17 27.28 0.27 o -3 0 2 80.01 83.89 0.39 o -2 0 2 22.29 16.56 0.13 o -1 0 2 1262.87 1215.23 5.36 o 0 0 2 12.85 11.51 0.13 o 1 0 2 1.21 1.12 0.03 o 2 0 2 13.53 13.81 0.13 o 3 0 2 1516.96 1539.03 9.92 o 4 0 2 40.91 37.77 0.32 o 5 0 2 0.56 0.30 0.03 o -5 1 2 78.68 79.40 0.48 o -4 1 2 41.81 41.13 0.34 o -3 1 2 107.85 96.19 0.42 o -2 1 2 614.57 621.48 4.61 o -1 1 2 2853.06 2764.89 9.28 o 0 1 2 224.72 258.25 8.60 o 1 1 2 509.57 492.25 3.32 o 2 1 2 517.56 503.96 4.25 o 3 1 2 36.78 41.33 0.28 o 4 1 2 3.09 3.27 0.09 o 5 1 2 26.19 26.38 0.27 o -5 2 2 17.69 16.99 0.22 o -4 2 2 17.72 18.21 0.23 o -3 2 2 230.42 232.80 3.59 o -2 2 2 63.13 58.65 0.27 o -1 2 2 160.42 163.83 1.93 o 0 2 2 1809.13 1911.61 74.35 o 1 2 2 1826.20 1803.70 7.70 o 2 2 2 114.50 125.15 2.16 o 3 2 2 230.37 213.92 3.56 o 4 2 2 113.36 111.50 0.56 o 5 2 2 9.46 8.10 0.15 o -5 3 2 68.33 70.07 0.43 o -4 3 2 143.32 143.09 0.65 o -3 3 2 35.28 34.39 0.27 o -2 3 2 152.17 153.31 2.53 o -1 3 2 553.58 538.23 4.11 o 0 3 2 408.52 431.62 9.50 o 1 3 2 1471.91 1469.18 7.52 o 2 3 2 17.24 17.03 0.16 o 3 3 2 38.70 35.30 0.28 o 4 3 2 70.84 68.79 0.45 o 5 3 2 9.70 9.40 0.16 o -5 4 2 52.62 52.97 0.36 o -4 4 2 36.88 40.97 0.35 o -3 4 2 95.28 90.19 0.47 o -2 4 2 210.05 202.25 3.22 o -1 4 2 96.34 96.90 0.36 o 0 4 2 677.32 683.97 4.78 o 1 4 2 137.42 141.51 2.37 o 2 4 2 208.40 199.54 3.27 o 3 4 2 115.06 97.88 0.50 o 4 4 2 43.99 50.26 0.39 o 5 4 2 15.78 13.18 0.17 o -5 5 2 33.00 36.36 0.27 o -4 5 2 6.67 7.11 0.15 o -3 5 2 64.77 64.65 0.43 o -2 5 2 141.94 141.02 0.56 o -1 5 2 183.06 183.80 3.01 o 0 5 2 32.85 45.78 7.72 o 1 5 2 277.10 257.90 3.66 o 2 5 2 25.22 23.51 0.23 o 3 5 2 84.57 86.40 0.49 o 4 5 2 100.00 98.34 0.53 o 5 5 2 26.06 31.45 0.24 o -5 6 2 4.40 6.00 0.10 o -4 6 2 71.08 75.31 0.45 o -3 6 2 49.89 51.60 0.40 o -2 6 2 42.95 46.23 0.35 o -1 6 2 73.65 70.16 0.39 o 0 6 2 529.60 526.22 11.93 o 1 6 2 82.80 74.01 0.41 o 2 6 2 106.73 102.17 0.52 o 3 6 2 6.14 5.47 0.14 o 4 6 2 1.24 1.70 0.05 o -4 7 2 25.78 27.12 0.25 o -3 7 2 16.20 16.31 0.22 o -2 7 2 16.99 14.87 0.21 o -1 7 2 130.70 127.74 0.59 o 0 7 2 259.81 251.65 4.17 o 1 7 2 34.45 29.15 0.28 o 2 7 2 4.95 4.52 0.12 o 3 7 2 16.01 15.60 0.22 o 4 7 2 16.82 18.66 0.20 o -4 8 2 44.27 43.52 0.26 o -3 8 2 38.29 43.41 0.33 o -2 8 2 12.27 12.64 0.20 o -1 8 2 183.32 178.41 0.73 o 0 8 2 74.29 70.51 0.72 o 1 8 2 8.17 9.81 0.18 o 2 8 2 21.67 20.30 0.25 o 3 8 2 11.90 11.60 0.17 o -3 9 2 19.31 20.41 0.19 o -2 9 2 59.41 61.56 0.39 o -1 9 2 5.65 6.83 0.14 o 0 9 2 53.73 50.74 0.83 o 1 9 2 34.80 32.47 0.30 o 2 9 2 70.55 72.46 0.41 o 3 9 2 15.84 16.83 0.17 o -2 10 2 13.77 12.39 0.15 o -1 10 2 4.26 4.16 0.10 o 0 10 2 15.02 14.34 0.49 o 1 10 2 19.93 18.00 0.19 o 2 10 2 28.73 28.69 0.21 o -5 0 3 0.33 0.57 0.04 o -4 0 3 240.75 244.39 0.84 o -3 0 3 196.31 189.57 3.28 o -2 0 3 0.85 1.61 0.04 o -1 0 3 3031.29 2986.92 10.90 o 0 0 3 4165.29 4470.70 46.69 o 1 0 3 426.52 456.10 3.55 o 2 0 3 457.95 439.06 4.24 o 3 0 3 50.34 55.53 0.34 o 4 0 3 28.90 27.48 0.28 o 5 0 3 128.90 129.06 0.58 o -5 1 3 29.16 28.24 0.29 o -4 1 3 5.78 5.74 0.14 o -3 1 3 17.79 23.26 0.22 o -2 1 3 18.82 18.03 0.15 o -1 1 3 1424.75 1449.22 6.88 o 0 1 3 319.26 335.48 3.73 o 1 1 3 135.35 140.56 1.95 o 2 1 3 10.50 12.01 0.13 o 3 1 3 93.75 90.42 0.44 o 4 1 3 110.50 108.18 0.57 o 5 1 3 41.35 40.89 0.32 o -5 2 3 13.43 11.31 0.18 o -4 2 3 12.37 12.36 0.19 o -3 2 3 215.21 208.46 3.59 o -2 2 3 17.99 20.72 0.17 o -1 2 3 629.85 628.27 4.45 o 0 2 3 223.24 239.19 4.16 o 1 2 3 1053.55 1071.27 6.23 o 2 2 3 20.20 20.66 0.18 o 3 2 3 103.43 104.35 0.49 o 4 2 3 20.18 21.07 0.25 o 5 2 3 5.60 6.95 0.14 o -5 3 3 16.70 19.02 0.22 o -4 3 3 276.05 271.94 0.92 o -3 3 3 65.58 70.83 0.41 o -2 3 3 382.82 382.12 4.34 o -1 3 3 370.82 389.13 3.75 o 0 3 3 161.53 159.41 1.64 o 1 3 3 637.34 649.03 5.10 o 2 3 3 145.75 139.90 2.65 o 3 3 3 192.83 182.07 0.68 o 4 3 3 46.47 41.43 0.35 o 5 3 3 15.01 14.63 0.19 o -5 4 3 2.16 1.72 0.05 o -4 4 3 38.45 39.35 0.35 o -3 4 3 58.42 53.76 0.38 o -2 4 3 12.47 12.73 0.16 o -1 4 3 432.28 444.66 4.50 o 0 4 3 485.80 514.18 23.30 o 1 4 3 101.66 100.87 0.40 o 2 4 3 64.35 66.05 0.37 o 3 4 3 40.57 38.66 0.33 o 4 4 3 123.02 128.42 0.62 o 5 4 3 10.05 9.53 0.14 o -5 5 3 36.98 39.22 0.27 o -4 5 3 11.15 12.02 0.19 o -3 5 3 39.38 41.36 0.35 o -2 5 3 15.12 13.62 0.18 o -1 5 3 10.20 16.48 0.18 o 0 5 3 323.82 347.29 13.55 o 1 5 3 250.75 243.56 3.79 o 2 5 3 97.17 95.74 0.49 o 3 5 3 83.36 79.84 0.49 o 4 5 3 44.78 42.45 0.34 o 5 5 3 51.79 50.55 0.28 o -4 6 3 20.25 23.25 0.25 o -3 6 3 48.04 45.49 0.37 o -2 6 3 110.96 106.68 0.55 o -1 6 3 159.53 158.45 0.62 o 0 6 3 26.80 28.58 3.02 o 1 6 3 46.15 61.81 0.39 o 2 6 3 89.45 89.18 0.51 o 3 6 3 74.54 77.80 0.48 o 4 6 3 49.11 47.65 0.34 o -4 7 3 28.37 30.14 0.25 o -3 7 3 27.57 31.53 0.31 o -2 7 3 88.52 85.84 0.51 o -1 7 3 128.53 131.36 0.61 o 0 7 3 24.00 26.60 0.20 o 1 7 3 59.99 60.93 0.42 o 2 7 3 151.92 150.37 0.68 o 3 7 3 4.21 3.91 0.12 o 4 7 3 17.35 19.58 0.19 o -3 8 3 28.43 29.47 0.27 o -2 8 3 54.16 51.59 0.39 o -1 8 3 95.28 92.94 0.53 o 0 8 3 37.25 36.37 0.37 o 1 8 3 50.01 48.26 0.38 o 2 8 3 84.70 78.04 0.47 o 3 8 3 20.45 20.68 0.22 o -3 9 3 16.64 16.92 0.17 o -2 9 3 10.77 9.94 0.16 o -1 9 3 86.90 88.88 0.48 o 0 9 3 10.55 10.01 0.35 o 1 9 3 31.68 30.47 0.28 o 2 9 3 53.91 52.33 0.34 o -2 10 3 21.49 23.79 0.19 o -1 10 3 7.68 7.57 0.12 o 0 10 3 2.23 2.55 0.20 o 1 10 3 5.27 5.40 0.11 o -5 0 4 9.68 9.70 0.17 o -4 0 4 0.57 0.78 0.04 o -3 0 4 15.70 12.58 0.17 o -2 0 4 42.19 42.57 0.26 o -1 0 4 20.02 20.84 0.16 o 0 0 4 267.98 266.98 2.01 o 1 0 4 33.89 36.77 0.21 o 2 0 4 68.73 72.15 0.35 o 3 0 4 8.90 10.13 0.16 o 4 0 4 1.75 5.07 0.13 o 5 0 4 7.92 9.44 0.16 o -5 1 4 11.68 12.70 0.19 o -4 1 4 218.06 216.27 0.82 o -3 1 4 113.94 114.30 0.51 o -2 1 4 441.78 432.22 4.53 o -1 1 4 71.61 70.55 0.29 o 0 1 4 208.36 224.49 1.92 o 1 1 4 1675.16 1843.07 9.23 o 2 1 4 313.96 332.73 4.06 o 3 1 4 60.14 69.60 0.41 o 4 1 4 9.02 8.46 0.17 o 5 1 4 35.99 32.01 0.27 o -5 2 4 24.08 22.08 0.24 o -4 2 4 52.44 52.31 0.40 o -3 2 4 1.72 3.64 0.10 o -2 2 4 797.38 819.07 6.65 o -1 2 4 49.24 45.60 0.24 o 0 2 4 770.78 824.98 22.13 o 1 2 4 76.36 83.56 0.34 o 2 2 4 14.62 15.65 0.17 o 3 2 4 215.65 218.75 0.76 o 4 2 4 10.88 11.11 0.19 o 5 2 4 55.24 53.81 0.35 o -5 3 4 21.93 24.35 0.24 o -4 3 4 3.60 3.67 0.10 o -3 3 4 21.64 21.61 0.24 o -2 3 4 242.70 252.59 3.78 o -1 3 4 4.07 3.93 0.08 o 0 3 4 534.76 552.65 16.43 o 1 3 4 136.63 126.99 2.41 o 2 3 4 280.51 271.44 4.03 o 3 3 4 139.70 129.51 0.60 o 4 3 4 231.30 229.99 0.84 o 5 3 4 3.22 3.92 0.10 o -5 4 4 5.07 5.79 0.12 o -4 4 4 11.63 12.22 0.20 o -3 4 4 26.40 27.65 0.28 o -2 4 4 94.64 95.99 0.47 o -1 4 4 25.19 22.44 0.20 o 0 4 4 380.62 404.86 3.27 o 1 4 4 696.73 697.50 6.43 o 2 4 4 207.34 206.60 3.75 o 3 4 4 247.30 241.32 0.85 o 4 4 4 27.17 27.95 0.29 o 5 4 4 8.29 10.14 0.13 o -5 5 4 27.09 27.28 0.22 o -4 5 4 5.05 6.62 0.15 o -3 5 4 5.75 5.92 0.14 o -2 5 4 19.05 21.11 0.24 o -1 5 4 62.61 69.06 0.39 o 0 5 4 158.15 168.12 3.03 o 1 5 4 81.43 86.66 0.45 o 2 5 4 111.69 110.52 0.55 o 3 5 4 63.84 58.93 0.42 o 4 5 4 8.11 9.41 0.16 o -4 6 4 13.60 13.62 0.19 o -3 6 4 66.83 60.21 0.43 o -2 6 4 11.03 13.47 0.20 o -1 6 4 204.86 201.75 0.74 o 0 6 4 274.48 272.81 5.96 o 1 6 4 72.20 72.30 0.45 o 2 6 4 22.57 21.95 0.26 o 3 6 4 7.36 7.57 0.15 o 4 6 4 0.33 0.63 0.04 o -4 7 4 0.71 1.85 0.06 o -3 7 4 5.40 5.38 0.13 o -2 7 4 192.43 198.20 0.78 o -1 7 4 59.19 60.90 0.43 o 0 7 4 13.92 13.50 0.37 o 1 7 4 7.48 9.54 0.18 o 2 7 4 28.71 22.75 0.27 o 3 7 4 53.32 51.31 0.36 o 4 7 4 25.89 28.59 0.21 o -3 8 4 26.78 26.09 0.24 o -2 8 4 44.14 41.64 0.34 o -1 8 4 60.74 58.52 0.42 o 0 8 4 61.88 62.89 0.35 o 1 8 4 39.80 41.54 0.35 o 2 8 4 35.62 35.07 0.31 o 3 8 4 5.78 6.06 0.11 o -2 9 4 15.78 15.77 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