Crystallography Open Database

Information card for entry 7002678

Preview

Coordinates	7002678.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H11 Cl3 N3 V
Calculated formula	C14 H11 Cl3 N3 V
SMILES	[V]1(Cl)(Cl)(Cl)([n]2c3c(ccc2)ccc2c3[n]1ccc2)[N]#CC
Title of publication	Tri-, tetra- and octa-metallic vanadium(III) clusters from new, simple starting materials: interplay of exchange and anisotropy effects
Authors of publication	Tidmarsh, Ian S.; Batchelor, Luke J.; Scales, Emma; Laye, Rebecca H.; Sorace, Lorenzo; Caneschi, Andrea; Schnack, Jürgen; McInnes, Eric J. L.
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	43
Pages of publication	9402 - 9409
a	7.1643 ± 0.0003 Å
b	13.6669 ± 0.0006 Å
c	15.3407 ± 0.0007 Å
α	90°
β	101.388 ± 0.004°
γ	90°
Cell volume	1472.49 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0219
Residual factor for significantly intense reflections	0.0198
Weighted residual factors for significantly intense reflections	0.0511
Weighted residual factors for all reflections included in the refinement	0.0519
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179730 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/26.	7002678.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7002678.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7002678.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7002678.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7002678.cif