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C28 H23 N O S
C28 H23 N O S
Title of publication
Molecular conformation and supramolecular aggregation in four 2,3,4,5-tetrahydro-3,4-diphenylbenzothiazepines
Authors of publication
Muthukumar, Manivannan ; Thanikasalam, Kanagasabapathy; Mohamed, E. Mothi; Low, John N.; Glidewell, Christopher
Journal of publication
Acta Crystallographica Section C
Year of publication
Pages of publication
o421 - o426
30.1891 ± 0.0008 Å
14.8005 ± 0.0003 Å
9.7965 ± 0.0003 Å
102.257 ± 0.0016°
4277.4 ± 0.2 Å
120 ± 2 K
Ambient diffraction temperature
120 ± 2 K
Number of distinct elements
Hermann-Mauguin symmetry space group
C 1 2/c 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
Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/39.
Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.
Adding DOIs that could be assigned unambiguously to the range 2x CIFs.
Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.
cif/: committing an update of 45+ thous files, with information appended from the originals.
cif/2/, hkl/2/, html/
Reorganising CIFs of the range 2* into the "prefix-directory" tree.
Reverting changes of revision 25271: ( cd cif/2/; svn merge -r25271:25270 . ) 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).
Adding assigned Fobs files for the 1980-2010 IUCr data.
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.
Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.
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.
Changing all end-of-line codes from DOS style to UNIX style in all COD
CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif | xargs perl -i -pe 's/\r\n/\n/'
Appending a header with SVN keywords, COD URL and copying policy to
all COD CIF files.
Setting the svn:keywords property to "Author Date Revision URL Id" for
all CIF files in the cod/cif directory.
Adding all .cif files from the COD, downloaded in a Cod.zip file on
2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)