#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/87/2218761.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_2218761_Fobs loop_ _publ_author_name 'Moreno-Fuquen, Rodolfo' 'Rios, Eunice' 'Paredes, Rodrigo' 'Jaramillo, Luz Marina' 'Zukerman-Schpector, Julio' _publ_section_title ; Redetermination of 2,4,6-tricyclohexyl-1,3,5-trioxane ; _journal_coeditor_code LH2635 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1301 _journal_volume 64 _journal_year 2008 _space_group_IT_number 185 _symmetry_space_group_name_Hall 'P 6c -2' _symmetry_space_group_name_H-M 'P 63 c m' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 11.8542 _cell_length_b 11.8542 _cell_length_c 7.9908 _exptl_crystal_F_000 744.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file lh2635Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' eunice' _shelx_refln_list_code 3 _shelx_F_calc_maximum 74.75 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x-y, x, z+1/2' '-y, x-y, z' '-x, -y, z+1/2' '-x+y, -x, z' 'y, -x+y, z+1/2' '-x+y, y, z+1/2' 'x, x-y, z+1/2' '-y, -x, z+1/2' 'y, x, z' 'x-y, -y, z' '-x, -x+y, z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_sigma _refln_A_calc _refln_B_calc -1 2 0 7.7469 0.1107 -7.9912 0.0000 0 2 0 43.8720 0.3678 45.2293 0.0000 -1 3 0 11.1601 0.0728 11.1007 0.0000 0 3 0 24.6640 0.2515 -25.6815 0.0000 -2 4 0 12.8877 0.1139 12.8118 0.0000 -1 4 0 5.6153 0.0979 -5.7452 0.0000 0 4 0 6.6007 0.0720 -6.4148 0.0000 -2 5 0 43.7721 0.2193 -42.5960 0.0000 -1 5 0 1.6669 0.1179 -1.7547 0.0000 0 5 0 16.5928 0.1308 -17.0474 0.0000 -3 6 0 73.7034 0.7785 -70.3748 0.0000 -2 6 0 8.2257 0.0542 -7.8776 0.0000 -1 6 0 7.9386 0.1367 -7.9211 0.0000 0 6 0 24.8137 0.2195 25.3272 0.0000 -3 7 0 5.7737 0.0626 -5.5858 0.0000 -2 7 0 6.2223 0.0625 -6.0359 0.0000 -1 7 0 5.5733 0.1221 -5.8746 0.0000 0 7 0 2.4914 0.2049 -2.2432 0.0000 -4 8 0 1.6392 0.2076 -0.9392 0.0000 -3 8 0 13.0091 0.1104 -12.4173 0.0000 -2 8 0 11.4122 0.0915 11.6982 0.0000 -1 8 0 2.0446 0.2237 0.7890 0.0000 0 8 0 69.0800 0.7331 69.3944 0.0000 -4 9 0 6.1806 0.1738 -5.9444 0.0000 -3 9 0 0.6118 1.0785 0.7636 0.0000 -2 9 0 2.7271 0.2054 2.4330 0.0000 -1 9 0 25.5942 0.3293 25.5823 0.0000 0 9 0 47.3962 0.4813 46.5571 0.0000 -5 10 0 2.6266 0.1593 -2.8643 0.0000 -4 10 0 1.6736 0.2436 1.6858 0.0000 -3 10 0 3.3254 0.2186 3.4876 0.0000 -2 10 0 8.5579 0.2647 8.1359 0.0000 -1 10 0 4.2862 0.1321 4.5444 0.0000 0 10 0 8.6986 0.1622 8.7672 0.0000 -5 11 0 22.2787 0.2093 -23.8935 0.0000 -4 11 0 2.3260 0.4115 -2.0513 0.0000 -3 11 0 1.6904 0.2550 -1.7719 0.0000 -2 11 0 7.8952 0.1112 7.9439 0.0000 -1 11 0 9.1373 0.1492 9.1789 0.0000 0 11 0 2.8727 0.4295 3.4450 0.0000 -6 12 0 12.5479 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