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Information card for entry 5000115
Preview
| Coordinates | 5000115.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | MPOD: 1000128, 1000166, 1000231, 1000252, 1000263, 1000264, 1000265, 1000266 |
| Chemical name | Iron persulfide |
|---|---|
| Mineral name | Pyrite |
| Formula | Fe S2 |
| Calculated formula | Fe S2 |
| SMILES | [Fe+2].[S-][S-] |
| Title of publication | Redetermined crystal structure of Fe S2 (pyrite) |
| Authors of publication | Brostigen, G; Kjekshus, A |
| Journal of publication | Acta Chemica Scandinavica (1-27,1973-42,1988) |
| Year of publication | 1969 |
| Journal volume | 23 |
| Pages of publication | 2186 - 2188 |
| a | 5.4179 ± 0.0011 Å |
| b | 5.4179 ± 0.0011 Å |
| c | 5.4179 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 159 Å3 |
| Number of distinct elements | 2 |
| Space group number | 205 |
| Hermann-Mauguin space group symbol | P a -3 |
| Hall space group symbol | -P 2ac 2ab 3 |
| Residual factor for all reflections | 0.075 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202022 (current) | 2017-10-15 | cif/ Marking COD entries that are known to be related to MPOD entries using the _cod_related_entry data loop. |
5000115.cif |
| 130149 | 2015-01-27 | cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command. |
5000115.cif |
| 120070 | 2014-07-11 | cif/ (saulius@koala.ibt.lt) Adding DOIs for structures in ranges 5, 6 and 8. |
5000115.cif |
| 77586 | 2013-03-28 | cod/cif/ (saulius@koala.ibt.lt) Merging mineral data updates (_chemical_name_mineral, _chemical_name_common, structural formulae) sent to me by T.D. in his e-mail. The merge was done by the command: for i in split/*.cif do ( B=$(basename $i); C=$(echo $B|awk '{print "/home/saulius/struct/cod/cif/"substr($0,1,1)"/"substr($0,2,2)"/"substr($0,4,2)"/"$0}'); ( set -x; cif_merge --over \ _chemical_name_mineral,_chemical_name_structure_type,_chemical_name_common,_chemical_name_systematic,_chemical_formula_structural,_chemical_formula_sum \ $C $i ) \ | cif_filter --add-cif-header $C \ | sponge $C ) done in the working copy of the following repository: URL: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction/contributions Repository Root: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction Repository UUID: 9acf3947-1f02-0410-ae2a-984b57ad209b Revision: 2625 Node Kind: directory Schedule: normal Last Changed Author: saulius Last Changed Rev: 2625 Last Changed Date: 2013-03-28 15:13:00 +0200 (Thu, 28 Mar 2013) |
5000115.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
5000115.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. |
5000115.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/' |
5000115.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
5000115.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. |
5000115.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) |
5000115.cif |
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Users of the data should acknowledge the original authors of the
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