#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/87/2018701.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_2018701_Fobs loop_ _publ_author_name 'Yoshinari, Nobuto' 'Kitani, Naoki' 'Konno, Takumi' _publ_section_title ; The first crystal structure of an alkaline metal salt of thioglucose: potassium 1-thio-\b-D-glucoside monohydrate ; _journal_coeditor_code EM3054 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m363 _journal_page_last m366 _journal_volume 68 _journal_year 2012 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.8625 _cell_length_b 10.0319 _cell_length_c 14.1026 _exptl_crystal_F_000 528.00 _reflns_d_resolution_high 0.7708 _[local]_cod_data_source_file em3054Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 110.93 _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, z+1/2' 'x+1/2, -y+1/2, -z' '-x, 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 16.32 22.41 3.52 o 4 0 0 9.37 9.31 1.40 o 6 0 0 2098.12 2005.98 217.79 o 8 0 0 1065.30 936.85 135.10 o 1 1 0 50.20 54.49 1.70 o 2 1 0 48.22 44.76 3.17 o 3 1 0 61.79 42.59 3.80 o 4 1 0 750.07 702.23 48.34 o 5 1 0 6.78 8.03 1.37 o 6 1 0 539.68 830.20 209.89 o 7 1 0 301.45 309.01 36.44 o 8 1 0 179.57 246.31 19.05 o 0 2 0 7748.82 8559.57 890.29 o 1 2 0 3288.98 4150.61 309.95 o 2 2 0 1373.43 1418.28 63.03 o 3 2 0 87.66 90.26 5.55 o 4 2 0 479.48 441.19 17.42 o 5 2 0 1173.03 1115.12 66.42 o 6 2 0 241.40 262.88 23.03 o 7 2 0 13.08 13.07 3.36 o 8 2 0 1075.17 1029.44 66.41 o 1 3 0 238.69 213.42 9.21 o 2 3 0 423.58 468.24 20.35 o 3 3 0 20.18 22.16 1.50 o 4 3 0 484.10 489.93 19.72 o 5 3 0 298.96 359.23 51.33 o 6 3 0 14.40 9.06 1.68 o 7 3 0 3.20 5.55 2.35 o 8 3 0 128.32 143.11 13.41 o 0 4 0 1114.85 1211.89 91.75 o 1 4 0 84.15 112.48 6.42 o 2 4 0 1742.41 1984.79 92.39 o 3 4 0 4677.94 5124.38 362.32 o 4 4 0 0.84 1.76 0.56 o 5 4 0 132.55 108.78 5.10 o 6 4 0 246.94 253.08 15.58 o 7 4 0 593.77 796.19 91.87 o 8 4 0 447.42 563.67 41.98 o 1 5 0 971.41 927.95 36.62 o 2 5 0 326.11 342.66 10.14 o 3 5 0 4.42 3.89 0.72 o 4 5 0 3285.25 3079.80 209.04 o 5 5 0 182.31 181.83 10.56 o 6 5 0 31.06 28.83 2.53 o 7 5 0 128.15 168.68 23.01 o 8 5 0 6.52 111.99 23.37 o 0 6 0 188.21 188.47 10.55 o 1 6 0 41.56 44.08 1.28 o 2 6 0 286.91 276.74 7.40 o 3 6 0 1094.42 1124.92 46.55 o 4 6 0 7.87 9.10 1.75 o 5 6 0 545.73 545.35 22.66 o 6 6 0 28.53 50.98 16.63 o 7 6 0 159.18 173.14 9.46 o 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