#------------------------------------------------------------------------------ #$Date: 2010-03-05 20:15:21 +0200 (Fri, 05 Mar 2010) $ #$Revision: 1024 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2224931.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_2224931_Fobs loop_ _publ_author_name 'Thevenet, Damien' 'Neier, Reinhard' 'Stoeckli-Evans, Helen' _publ_section_title ; 2-(2-Naphthyl)-1,3-dioxane ; _journal_coeditor_code CV2685 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o473 _journal_page_last o474 _journal_volume 66 _journal_year 2010 _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 92.839 _cell_angle_gamma 90.000 _cell_length_a 7.5351 _cell_length_b 7.8575 _cell_length_c 9.4057 _exptl_crystal_F_000 228.00 _reflns_d_resolution_high 0.8112 _[local]_cod_data_source_file cv2685Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' DT172 IPDS1 -100DEGC' _shelx_refln_list_code 4 _shelx_f_calc_maximum 45.38 _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 2 0 0 241.23 228.52 4.96 o 3 0 0 331.21 329.38 4.89 o 5 0 0 0.39 1.15 2.40 o 1 1 0 893.71 835.55 12.99 o 2 1 0 880.13 916.73 5.53 o 3 1 0 194.10 183.13 2.16 o 4 1 0 186.01 184.35 2.15 o 5 1 0 5.72 6.10 1.33 o 6 1 0 0.11 0.29 2.25 o 1 2 0 873.98 891.45 14.85 o 2 2 0 130.72 123.52 1.41 o 3 2 0 318.65 322.77 3.56 o 4 2 0 39.01 46.24 1.24 o 5 2 0 24.07 23.90 1.13 o 6 2 0 3.01 3.73 1.16 o 7 2 0 13.37 14.16 1.88 o 1 3 0 16.54 16.96 0.87 o 2 3 0 452.68 439.11 3.73 o 3 3 0 92.57 91.35 1.06 o 4 3 0 29.20 28.80 0.96 o 5 3 0 40.14 38.14 1.15 o 6 3 0 0.08 0.25 0.95 o 7 3 0 2.05 1.97 1.24 o 8 3 0 3.46 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