#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2213079.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_2213079_Fobs loop_ _publ_author_name 'Odaba\,so\(glu, Mustafa' 'B\"uy\"ukg\"ung\"or, Orhan' _publ_section_title ; 3-[2-(Hydroxymethyl)anilino]isobenzofuran-1(3H)-one ; _journal_coeditor_code AT2248 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2159 _journal_page_last o2161 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 83.926 _cell_angle_beta 87.035 _cell_angle_gamma 64.626 _cell_length_a 8.0032 _cell_length_b 8.4448 _cell_length_c 9.8464 _exptl_crystal_F_000 268.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file at2248Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TEST STRUCTURE D:\DATA\ORHANM52_DENE\ORHANM52' _shelx_refln_list_code 4 _shelx_f_calc_maximum 83.94 _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 2 0 0 1744.99 1498.25 52.12 o 3 0 0 171.66 164.29 4.06 o 4 0 0 0.57 0.50 0.46 o 5 0 0 26.46 27.02 0.80 o 6 0 0 767.05 705.88 23.51 o 7 0 0 3.10 2.92 0.43 o 8 0 0 5.64 5.75 0.45 o -8 1 0 4.95 5.27 0.43 o -7 1 0 15.27 13.76 0.70 o -6 1 0 52.05 53.78 2.02 o -5 1 0 24.04 23.47 1.02 o -4 1 0 214.74 197.55 7.09 o -3 1 0 325.34 322.35 11.41 o -2 1 0 569.28 556.57 13.22 o -1 1 0 174.02 170.43 4.05 o 2 1 0 536.35 510.56 4.39 o 3 1 0 61.81 47.40 0.70 o 4 1 0 52.05 54.10 0.77 o 5 1 0 98.61 90.87 2.08 o 6 1 0 5.01 5.12 0.51 o 7 1 0 88.64 81.47 2.81 o 8 1 0 14.20 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