Interesting proton behaviour in molecular structures. Variable temperature neutron diffraction and ab initio study of acetylsalicylic acid: characterising librational motions and comparing protons in different hydrogen bonding potentials
Authors of publication
Journal of publication
New Journal of Chemistry
Year of publication
11.233 ± 0.003 Å
6.544 ± 0.001 Å
11.231 ± 0.003 Å
95.89 ± 0.02°
821.2 ± 0.3 Å3
100 ± 1 K
Ambient diffraction temperature
100 ± 1 K
Number of distinct elements
Hermann-Mauguin symmetry space group
P 1 21/c 1
Hall symmetry space group
cif/7/: reorganising range 7 into a prefix-directory tree.
cif/ Adding files, upadted with the 'cif_fix_enum' program and the cif_core.dic dictionary.
The enumerator valuess were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.
cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.