#------------------------------------------------------------------------------ #$Date: 2012-02-03 19:16:24 +0200 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/30/01/2300133.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_2300133 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_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 'C34 H48 O8' _chemical_formula_weight 584.748 _symmetry_space_group_name_Hall -C_2yc _symmetry_space_group_name_H-M 'C 1 2/c 1' _audit_creation_method 'Created with Diamond (www.crystalimpact.com)' _cell_angle_alpha 90.000 _cell_angle_beta 95.359 _cell_angle_gamma 90.000 _cell_length_a 7.3803 _cell_length_b 10.3820 _cell_length_c 9.7508 _cell_volume 743.863 _[local]_cod_data_source_file he5379.cif _[local]_cod_data_source_block refine _[local]_cod_chemical_formula_sum_orig 'O8 C34 H48' _cod_database_code 2300133 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 0.5943 0.1352 0.0522 0.00732 Uiso d 1.000 C C1 0.4295 0.2404 -0.1427 0.00732 Uiso d 1.000 C C2 0.5775 0.1515 -0.0714 0.00732 Uiso d 1.000 C C3 0.6962 0.0797 -0.1660 0.00732 Uiso d 1.000 C C4 0.7355 0.1582 -0.2968 0.00732 Uiso d 1.000 C C5 0.5000 0.3287 -0.2500 0.00732 Uiso d 0.500 H H1 0.3771 0.2966 -0.0617 0.00732 Uiso d 1.000 H H2 0.6329 -0.0114 -0.1931 0.00732 Uiso d 1.000 H H3 0.8205 0.0558 -0.1052 0.00732 Uiso d 1.000 H H4 0.7931 0.0945 -0.3692 0.00732 Uiso d 1.000 H H5 0.8363 0.2312 -0.2690 0.00732 Uiso d 1.000 H H6 0.3898 0.3853 -0.2983 0.00732 Uiso d 1.000