Crystallography Open Database

Information card for entry 2103245

Preview

Coordinates	2103245.cif
Original IUCr paper	HTML
External links	ChemSpider

Structure parameters

Formula	Ta
Calculated formula	Ta
SMILES	[Ta]
Title of publication	The self-hosting structure of β-Ta
Authors of publication	Arakcheeva, Alla; Chapuis, Gervais; Grinevitch, Vladimir
Journal of publication	Acta Crystallographica Section B
Year of publication	2002
Journal volume	58
Journal issue	1
Pages of publication	1 - 7
a	10.211 ± 0.003 Å
b	10.211 ± 0.003 Å
c	5.3064 ± 0.001 Å
α	90 ± 0.001°
β	90 ± 0.001°
γ	90 ± 0.001°
Cell volume	553.3 ± 0.2 Å³
Cell temperature	295 K
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	0.1663
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.0258
Weighted residual factors for all reflections included in the refinement	0.0298
Goodness-of-fit parameter for significantly intense reflections	3.64
Goodness-of-fit parameter for all reflections included in the refinement	3.88
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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.	2103245.cif
190341	2017-01-10	cif/2/10/32/ (antanas@echidna.ibt.lt) Moving the _atom_site_adp_type, _atom_site_occupancy and _atom_site_type_symbol data items into the main _atom_site loop in entry 2103245.	2103245.cif
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.	2103245.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	2103245.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2103245.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2103245.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.	2103245.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.	2103245.cif
380	2008-06-11	Adding new deposition of the Acta-Cryst-B-2002/ CIF files.	2103245.cif