Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2103917
Preview
| Coordinates | 2103917.cif |
|---|---|
| Structure factors | 2103917.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Formula | Ta |
|---|---|
| Calculated formula | Ta |
| SMILES | [Ta] |
| Title of publication | The commensurate composite σ-structure of β-tantalum |
| Authors of publication | Arakcheeva, Alla; Chapuis, Gervais; Birkedal, Henrik; Pattison, Phil; Grinevitch, Vladimir |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2003 |
| Journal volume | 59 |
| Journal issue | 3 |
| Pages of publication | 324 - 336 |
| a | 10.201 ± 0.001 Å |
| b | 10.201 ± 0.001 Å |
| c | 5.3075 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 552.3 ± 0.09 Å3 |
| Number of distinct elements | 1 |
| Space group number | 113 |
| Hermann-Mauguin space group symbol | P -4 21 m |
| Hall space group symbol | P -4 2ab |
| Residual factor for all reflections | 0.0582 |
| Residual factor for significantly intense reflections | 0.0582 |
| Weighted residual factors for significantly intense reflections | 0.0403 |
| Weighted residual factors for all reflections included in the refinement | 0.0403 |
| Goodness-of-fit parameter for all reflections included in the refinement | 3.93 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201972 (current) | 2017-10-13 | cif/ Marking COD entries in range 2/10 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2103917.cif 2103917.hkl |
| 180899 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/39. |
2103917.cif 2103917.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2103917.cif 2103917.hkl |
| 91933 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs. |
2103917.cif 2103917.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. | 2103917.cif 2103917.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2103917.cif 2103917.hkl |
| 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. |
2103917.cif 2103917.hkl |
| 5310 | 2011-01-02 | cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case. |
2103917.cif 2103917.hkl |
| 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. |
2103917.cif 2103917.hkl |
| 691 | 2009-05-03 | Depositing the first portion of the Fobs data CIFs. These are CIFs from the Acta Cryst. journals, where the correspondence of the coordinate CIF and the Fobs CIF could be unambiguously determined automatically. In these files, cell constatnts match exctely, being equal with the floating point '==' operator in Perl. For the future depositions, such requirement is too strict, since sometimes cell constants in the coordinate and the Fobs files differ by a rounding error. Thus, a small tollerance will have to be introduced into the COD Fobs deposition scripts. |
2103917.cif 2103917.hkl |
| 397 | 2008-06-20 | Adding new CIF files deposited from Acta-Cryst-B-2001-2003/. |
2103917.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.