#------------------------------------------------------------------------------ #$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2300132.cif $ #------------------------------------------------------------------------------ # # 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_2300132 loop_ _publ_author_name 'Brunelli, Michela' 'Neumann, Marcus A.' 'Fitch, Andrew N.' 'Mora, Asilo\'e J.' _publ_section_title ; Temperature phase changes in solid bicyclo[3.3.1]nonane-2,6-dione and bicyclo[3.3.1]nonane-3,7-dione from powder X-ray diffraction data ; _journal_coeditor_code HE5379 _journal_issue 4 _journal_name_full 'Journal of Applied Crystallography' _journal_page_first 702 _journal_page_last 709 _journal_volume 40 _journal_year 2007 _chemical_formula_sum 'C40 H48 O8' _[local]_cod_chemical_formula_sum_orig 'O8 C40 H48' _chemical_formula_weight 656.814 _symmetry_space_group_name_Hall P_4abw_2nw _symmetry_space_group_name_H-M 'P 41 21 2' _audit_creation_method 'Created with Diamond (www.crystalimpact.com)' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.8558 _cell_length_b 6.8558 _cell_length_c 16.9375 _[local]_cod_data_source_file he5379.cif _[local]_cod_data_source_block Structure loop_ _atom_type_symbol O C H loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_occupancy O O1 0.5505 0.1570 0.3279 ? ? d 1.000 C C1 0.4679 0.3045 0.3115 ? ? d 1.000 C C2 0.3270 0.4997 0.1951 ? ? d 1.000 C C3 0.3169 0.3119 0.2450 ? ? d 1.000 C C4 0.4932 0.4900 0.3605 ? ? d 1.000 C C5 0.3253 0.6783 0.2500 ? ? d 1.000 H H1 0.1994 0.5029 0.1578 ? ? d 1.000 H H2 0.1754 0.3033 0.2728 ? ? d 1.000 H H3 0.3333 0.1823 0.2095 ? ? d 1.000 H H4 0.3957 0.4766 0.4103 ? ? d 1.000 H H5 0.6398 0.4916 0.3837 ? ? d 1.000 H H6 0.1937 0.7363 0.2760 ? ? d 1.000