#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/36/2203632.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_2203632_Fobs loop_ _publ_author_name 'Kooijman, Huub' 'Sprengers, Jeroen W.' 'Agerbeek, Melvin J.' 'Elsevier, Cornelis J.' 'Spek, Anthony L.' _publ_section_title ; Dimethyl fumarate ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o917 _journal_page_last o918 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 100.843 _cell_angle_beta 100.289 _cell_angle_gamma 105.706 _cell_length_a 3.8680 _cell_length_b 5.6430 _cell_length_c 8.3640 _exptl_crystal_F_000 76.00 _reflns_d_resolution_high 0.8336 _[local]_cod_data_source_file lh6212Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' S3046A 271103 K-CCD 150K' _shelx_refln_list_code 4 _shelx_f_calc_maximum 28.09 _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 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1.14 o -2 3 2 4.89 4.69 0.13 o -1 3 2 51.88 55.69 1.25 o 0 3 2 31.63 36.69 1.00 o 1 3 2 0.64 0.51 0.07 o 2 3 2 26.56 27.50 2.99 o -4 4 2 0.17 -0.02 0.12 o -3 4 2 14.32 14.14 0.37 o -2 4 2 0.19 0.12 0.06 o -1 4 2 67.63 73.50 1.47 o 0 4 2 227.81 278.32 9.78 o 1 4 2 5.88 6.59 0.38 o 2 4 2 1.08 1.16 0.12 o -3 5 2 1.57 1.47 0.18 o -2 5 2 39.66 43.84 1.60 o -1 5 2 0.03 0.08 0.06 o 0 5 2 1.97 2.17 0.38 o 1 5 2 6.76 5.13 0.48 o -2 6 2 6.46 6.57 0.46 o -1 6 2 1.60 1.39 0.24 o 0 -6 3 17.07 17.84 1.35 o 1 -6 3 1.20 1.30 0.14 o 2 -6 3 0.15 -0.02 0.16 o -2 -5 3 4.18 5.31 0.47 o -1 -5 3 0.16 0.30 0.09 o 0 -5 3 0.13 0.33 0.14 o 1 -5 3 2.29 2.11 0.12 o 2 -5 3 15.74 16.03 1.23 o 3 -5 3 4.75 4.58 0.24 o -2 -4 3 2.99 1.99 0.15 o -1 -4 3 23.16 23.05 2.17 o 0 -4 3 16.42 19.38 0.45 o 1 -4 3 14.17 16.98 1.27 o 2 -4 3 4.75 4.70 0.18 o 3 -4 3 0.16 0.17 0.05 o -3 -3 3 0.89 0.71 0.16 o -2 -3 3 100.22 104.92 5.57 o -1 -3 3 85.74 85.72 2.51 o 0 -3 3 85.21 82.74 1.98 o 1 -3 3 30.27 28.47 1.33 o 2 -3 3 1.72 1.45 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