#------------------------------------------------------------------------------ #$Date: 2011-02-15 17:23:33 +0200 (Tue, 15 Feb 2011) $ #$Revision: 11387 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2017881.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2017881_Fobs loop_ _publ_author_name 'Li, Shu-Qiang' 'Hu, Ning-Hai' _publ_section_title ; Interaction of thiamine with anions in the triclinic form of thiamine iodide: 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium iodide 1.25-hydrate ; _journal_coeditor_code FA3240 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o581 _journal_page_last o584 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 104.900 _cell_angle_beta 100.968 _cell_angle_gamma 115.129 _cell_length_a 11.9437 _cell_length_b 12.5913 _cell_length_c 13.8768 _exptl_crystal_F_000 826.00 _reflns_d_resolution_high 0.8254 _[local]_cod_data_source_file fa3240Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' O054 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 248.08 _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, -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 4278.63 4415.72 77.63 o 2 0 0 270.43 173.68 7.82 o 3 0 0 123.19 141.85 8.94 o 4 0 0 10913.12 10196.86 178.15 o 5 0 0 7562.48 7564.30 139.06 o 6 0 0 2090.82 2013.24 50.26 o 7 0 0 241.35 312.18 19.55 o 8 0 0 258.78 193.54 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1606.05 1375.65 25.92 o 4 3 0 459.77 313.85 18.99 o 5 3 0 1092.54 1115.24 38.53 o 6 3 0 208.78 145.76 16.75 o 7 3 0 469.05 547.29 31.27 o 8 3 0 9.74 32.95 12.84 o 9 3 0 120.88 91.03 17.87 o -13 4 0 271.35 246.84 27.92 o -12 4 0 8.82 17.31 11.17 o -11 4 0 82.56 110.02 18.43 o -10 4 0 74.55 135.71 18.43 o -9 4 0 2058.48 1951.81 58.64 o -8 4 0 2078.38 1901.55 55.29 o -7 4 0 466.94 518.93 14.45 o -6 4 0 27.98 22.63 3.94 o -5 4 0 2694.57 2951.84 42.45 o -4 4 0 2842.74 3225.39 44.76 o -3 4 0 15048.32 16543.28 196.26 o -2 4 0 3555.16 4037.76 54.67 o -1 4 0 631.52 703.83 15.56 o 0 4 0 5694.95 5416.01 125.09 o 1 4 0 7660.24 7839.20 150.68 o 2 4 0 93.69 27.69 5.09 o 3 4 0 1.79 1.18 3.74 o 4 4 0 564.77 548.40 26.25 o 5 4 0 2149.91 2112.08 60.31 o 6 4 0 352.02 358.53 25.13 o 7 4 0 6.38 3.91 10.05 o 8 4 0 32.34 35.74 13.40 o 9 4 0 14.32 53.61 16.20 o -13 5 0 126.31 67.01 18.43 o -12 5 0 20.05 24.57 13.40 o -11 5 0 724.59 817.58 40.77 o -10 5 0 1611.91 1616.17 55.29 o -9 5 0 474.62 574.09 30.72 o -8 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