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Information card for entry 2002079
Preview
| Coordinates | 2002079.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | gamma sulfur |
|---|---|
| Formula | S8 |
| Calculated formula | S8 |
| SMILES | S1SSSSSSS1 |
| Title of publication | A redetermination of monclinic γ-sulfur |
| Authors of publication | Gallacher, A. C.; Pinkerton, A. A. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1993 |
| Journal volume | 49 |
| Journal issue | 1 |
| Pages of publication | 125 - 126 |
| a | 8.455 ± 0.003 Å |
| b | 13.052 ± 0.002 Å |
| c | 9.267 ± 0.003 Å |
| α | 90° |
| β | 124.89 ± 0.03° |
| γ | 90° |
| Cell volume | 838.8 ± 0.9 Å3 |
| Cell temperature | 294 K |
| Number of distinct elements | 1 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.041 |
| Goodness-of-fit parameter for significantly intense reflections | 1.222 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | Mo_Kα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201955 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/00 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2002079.cif |
| 176759 | 2016-02-19 | cif/2/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/00. |
2002079.cif |
| 134621 | 2015-04-02 | The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script. |
2002079.cif |
| 130149 | 2015-01-27 | cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command. |
2002079.cif |
| 91933 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs. |
2002079.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2002079.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. |
2002079.cif |
| 665 | 2009-04-21 | Redepositing COD files reprocessed in the Acta-Cryst-C-1991-1993-redeposition/ directory. Although all structures were present in COD already, this redeposition enhances and improves the deposited files in several aspects: 1) full bibliographies, with diacrytic marks, are added from the IUCr BibTeX files; 2) chemical formula information is checked and fixed were necessary; 3) symmetry operators were checked for syntactic correctness, fixed were necessary, and spacegroup information was derived from these operators whenever possible; the original spacegroup was checked against the determined spacegroup and the differences were marked if present; 4) missing cell constants were restored, 5) at least in one entry, corrent coordinates were restored, 6) in entries where problems were detected, _code_depositor_comments and _cod_error_... tags were added, 7) information necessary to generate Acta Cryst. paper back-links was added, and the comment header agreed with IUCr was inserted. |
2002079.cif |
| 481 | 2008-11-20 | Changing volume number in numerous Acta Cryst. C published CIFs from 'C[0-9]?[0-9]' into '[0-9]?[0-9]'. This makes the COD CIF collection more uniform, and also helps the deposition scripts to spot potential duplicates more accurately. The command for this transformation was: for i in 2/*.cif; \ do ( \ if grep -q '_journal_volume *C' $i && \ grep -q '_journal_name_full .*Acta *Cryst' $i; \ then \ echo === $i ===; \ perl -i -pe 's/_journal_volume *C/_journal_volume /' $i; \ perl -i -pe \ "s/_journal_name_full .*/_journal_name_full 'Acta Crystallographica Section C'/" $i ; \ fi \ ) done |
2002079.cif |
| 19 | 2008-01-26 | 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/' |
2002079.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
2002079.cif |
| 13 | 2008-01-13 | Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory. |
2002079.cif |
| 1 | 2007-11-30 | 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) |
2002079.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.