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Information card for entry 9013411
Preview
| Coordinates | 9013411.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | AMCSD |
| Common name | Boron |
|---|---|
| Mineral name | Boron |
| Formula | B |
| Calculated formula | B |
| SMILES | [B] |
| Title of publication | Ionic high-pressure form of elemental boron Note: theoretical calculation |
| Authors of publication | Oganov, A. R.; Chen, J.; Gatti, C.; Ma, Yanzhang; Ma, Yanming; Glass, C. W.; Liu, Z.; Yu, T.; Kurakevych, O. O.; Solozhenko, V. L. |
| Journal of publication | Nature |
| Year of publication | 2009 |
| Journal volume | 457 |
| Pages of publication | 863 - 867 |
| a | 5.054 Å |
| b | 5.62 Å |
| c | 6.987 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 198.455 Å3 |
| Number of distinct elements | 1 |
| Space group number | 58 |
| Hermann-Mauguin space group symbol | P n n m |
| Hall space group symbol | -P 2 2n |
| Method of determination | theoretical |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 294052 (current) | 2024-08-08 | Correcting and disambiguating author names in 5 COD entries. cod/ (saulius@tasmanijos-velnias) |
9013411.cif |
| 294031 | 2024-08-07 | Automatically deduplicating atom labels using the 'cif_fix_AMCSD_atom_labels' script from the branch of 'cod-tools' [1]. There are still 34 COD entries for which _atom_site_aniso_label values could not be fixed; these will be fixed manually in later commits. Ref.: [1] Working Copy Root Path: /home/saulius/src/cod-tools URL: svn://cod.ibt.lt/cif-tools/branches/experiment/saulius-AMCSD-fix-aniso-labels Relative URL: ^/branches/experiment/saulius-AMCSD-fix-aniso-labels Repository Root: svn://cod.ibt.lt/cif-tools Repository UUID: 04be6746-3802-0410-999d-98508da1e98c Revision: 10224 Node Kind: directory Schedule: normal Last Changed Author: saulius Last Changed Rev: 10224 Last Changed Date: 2024-08-07 14:09:31 +0300 (Wed, 07 Aug 2024) cod/ (saulius@tasmanijos-velnias) |
9013411.cif |
| 291877 | 2024-05-16 | Inserting missing Z values in most entries in the 9 range |
9013411.cif |
| 282068 | 2023-03-26 | cod/ (saulius@tasmanijos-velnias) Adding the '_cod_related_entry_...' loop to those COD AMCSD entries that lacked it, and adding the related AMCSD database ID to this loop. |
9013411.cif |
| 282053 | 2023-03-24 | cod/ (saulius@tasmanijos-velnias) Updating the existing COD records from the recent AMCSD downloads: - Adding AMCSD IDs to those COD records that exacly matched the AMCSD structures (comparing unit cells, space groups, coordinates and measurement conditions) but did not yet have the AMCSD ID; - Adding new mineral names, compound sources, measurement conditions (when those were missing) and other informations from the AMCSD CIFs. |
9013411.cif |
| 269435 | 2021-10-01 | cif/9/01/34/ Marking entry 9013411 as theoretical per original publication. |
9013411.cif |
| 120115 | 2014-07-12 | Adding DOIs to range 9 structures. | 9013411.cif |
| 85285 | 2013-05-05 | cod/ (saulius@koala.ibt.lt) Removing outdated _amcsd_database_code data items from all series 9 CIFs. |
9013411.cif |
| 77877 | 2013-03-29 | cod/ (saulius@koala.ibt.lt) Removing mineral names from those crystal structures that do not actually describe minerals (e.g. synthetic entries; data source: file COD-minerals.xlsx from my 2012-08-24 15:47 e-mail). |
9013411.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) |
9013411.cif |
| 35913 | 2012-02-28 | cif/9/ Reorganising range 9 into a prefix-directory tree. Range 9 is the last range to be reorganised. |
9013411.cif |
| 20519 | 2011-06-11 | smi/* and cif/* Adding SMILES for all structures with nel=1 in the mysql entries, supossed to be pure elements. For most of them, just the element symbol remains since SMILES strings and substructure search makes no sense for compact packed structures. Only for molecularly defined substances (for example cyclosulphur moieties) a proper SMILES string has been defined. This does not add too much funcionality to substructure search but flags a large number of structures as "SMILES done". Some of them were found to be not pure elements (carbides, boranes, hydrocarbons) but were added anyway. CIF files and SQL entries have been fixed for these as well as for other with obviously wrong formulas. |
9013411.cif |
| 1210 | 2010-06-10 | cif/9/ Updating 13213 AMCSD CIFs, taking new data from the AMCSD database and adding the assigned AMCSD numbers. |
9013411.cif |
| 1079 | 2010-04-11 | cif/9/ Adding identified new files from the AMCSD-resynchronisation-2009.06.24 directory. |
9013411.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.