Simple chains in methyl 3,5-dinitrobenzoate, isolated molecules in isopropyl 3,5-dinitrobenzoate, and a three-dimensional framework containing double and sextuple helices in benzyl 3,5-dinitrobenzoate, all at 120 K
Authors of publication
Vasconcelos, Thatyana R. A.; de Souza, Marcus V. N.; Wardell, Solange M. S. V.; Wardell, James L.; Low, John N.; Glidewell, Christopher
Journal of publication
Acta Crystallographica Section C
Year of publication
Pages of publication
o26 - o29
9.7037 ± 0.0003 Å
5.7152 ± 0.0002 Å
20.4739 ± 0.0009 Å
95.504 ± 0.002°
1130.22 ± 0.07 Å3
120 ± 2 K
Ambient diffraction temperature
120 ± 2 K
Number of distinct elements
Hermann-Mauguin symmetry space group
P 1 21/n 1
Hall symmetry space group
Residual factor for all reflections
Residual factor for observed reflections
Weighted residual factors for the observed reflections
Weighted residual factors for all reflections included in the refinement
Goodness-of-fit parameter for observed reflections
Diffraction radiation wavelength
Diffraction radiation type
hkl/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/43.
The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names).
cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields.
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.