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Information card for entry 2215544
Preview
| Coordinates | 2215544.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 2-Hydroxy-5-nitrobenzene-1,3-dicarboxylic acid monohydrate |
|---|---|
| Formula | C8 H7 N O8 |
| Title of publication | 2-Hydroxy-5-nitrobenzene-1,3-dicarboxylic acid monohydrate |
| Authors of publication | Zhong, H.; Yang, X.-M.; Xie, H.-L.; Luo, C.-J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2007 |
| Journal volume | 63 |
| Journal issue | 10 |
| Pages of publication | o4191 |
| a | 25.21 ± 0.02 Å |
| b | 6.5072 ± 0.0016 Å |
| c | 12.331 ± 0.002 Å |
| α | 90° |
| β | 112.019 ± 0.004° |
| γ | 90° |
| Cell volume | 1875.3 ± 1.6 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 | 0.0949 |
| Residual factor for significantly intense reflections | 0.0516 |
| Weighted residual factors for significantly intense reflections | 0.1307 |
| Weighted residual factors for all reflections included in the refinement | 0.1476 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | No |
| Has disorder | No |
| Has Fobs | No |
| 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) |
2215544.cif |
| 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. |
2215544.cif |
| 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. |
2215544.cif |
| 91933 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs. |
2215544.cif |
| 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). |
2215544.cif |
| 32112 | 2012-02-03 | cif/: committing an update of 45+ thous files, with information appended from the originals. | 2215544.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2215544.cif |
| 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). |
2215544.cif |
| 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. |
2215544.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. |
2215544.cif |
| 958 | 2010-01-20 | cif/ Replacing non-ASCII characters in all retraction notes. |
2215544.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. |
2215544.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. |
2215544.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. |
2215544.cif |
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Users of the data should acknowledge the original authors of the
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