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#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$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'
_[local]_cod_chemical_formula_sum_orig 'O8 C34 H48'
_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
_[local]_cod_data_source_file    he5379.cif
_[local]_cod_data_source_block   refine
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
_cod_database_code 2300133