Crystallography Open Database

Information card for entry 2215546

Preview

Coordinates	2215546.cif
Structure factors	2215546.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	3-hydroxy-2,4,6-trinitropyridine monohydrate
Formula	C5 H4 N4 O8
Title of publication	3-Hydroxy-2,4,6-trinitropyridine monohydrate
Authors of publication	Liu, T.; Zhu, J. Y.
Journal of publication	Acta Crystallographica Section E
Year of publication	2007
Journal volume	63
Journal issue	10
Pages of publication	o4112
a	25.103 ± 0.002 Å
b	6.4103 ± 0.0017 Å
c	12.2307 ± 0.0011 Å
α	90°
β	111.897 ± 0.004°
γ	90°
Cell volume	1826.1 ± 0.5 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0901
Residual factor for significantly intense reflections	0.0561
Weighted residual factors for significantly intense reflections	0.1704
Weighted residual factors for all reflections included in the refinement	0.1921
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	No
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
249437 (current)	2020-03-17	cif/2/ Switching from COD_ERROR to COD_ENTRY_ISSUE CIF data items to describe the retraction in COD entries retracted via the the Acta Cryst. E editorial: William T. A. Harrison, Jim Simpson and Matthias Weil, Acta Cryst. E 66 (2010) e1--e2 http://journals.iucr.org/e/issues/2010/01/00/me0406/index.html http://journals.iucr.org/e/issues/2010/01/00/me0406/me0406.pdf doi:10.1107/S1600536809051757 (http://dx.doi.org/10.1107/S1600536809051757)	2215546.cif 2215546.hkl
192456	2017-02-22	cif/ Updating a link to the collection of the original retracted structures in the boilerplates of retracted entires: changing from HTTP protocol to SVN.	2215546.cif 2215546.hkl
181075	2016-04-03	hkl/2/21/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/21/55.	2215546.cif 2215546.hkl
176787	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/21.	2215546.cif 2215546.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2215546.cif 2215546.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2215546.cif 2215546.hkl
77446	2013-03-27	cod/ (saulius@koala.ibt.lt) Removing atomic coordinates from the rest of the retracted entries: mysql --column-names=0 -u cod_reader cod -h cod.ibt.lt -e 'select file from data where status = "retracted" and flags like "%has coord%"' \ \| xargs -i find cif/2/ -name .svn -prune -o -name {}.cif -print \ \| xargs -t -i sh -c 'perl -i -ne "if( /^_atom_site_occupancy$/) { print \$_, \".\" . (\" .\" x 9) . \"\n\"; exit 0 }; print" {}' (the old coordinates before the retraction can be found in the COD retracted/ directory).	2215546.cif 2215546.hkl
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2215546.cif 2215546.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2215546.cif 2215546.hkl
26029	2011-09-17	cif/2/ 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).	2215546.cif 2215546.hkl
26025	2011-09-16	hkl/2/ Adding assigned Fobs files for the 1980-2010 IUCr data.	2215546.cif 2215546.hkl
25271	2011-09-10	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.	2215546.cif
966	2010-01-30	cif/ 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.	2215546.cif
958	2010-01-20	cif/ Replacing non-ASCII characters in all retraction notes.	2215546.cif
955	2010-01-20	Cleaning away the retracted structures from COD. The retracted structures are described in the me0406.pdf IUCr Acta Cryst. E editorial, and the list of the retracted papers was receved from Peter Strickland <ps@iucr.org> (IUCr) in his 2009-12-22 11:38 e-mail, attached file retracted_articles.txt.	2215546.cif
853	2009-11-16	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.	2215546.cif
326	2008-04-03	Adding all Acta Cryst. B, C, and E missing retrospective CIF files up to 2008 February, generated from the files that were automatically downloaded from the IUCr site.	2215546.cif