Crystallography Open Database

Information card for entry 7002677

Preview

Coordinates	7002677.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H11 Cl3 N3 V
Calculated formula	C12 H11 Cl3 N3 V
SMILES	[V]1(Cl)(Cl)(Cl)([n]2c(cccc2)c2[n]1cccc2)[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	8.1267 ± 0.0004 Å
b	6.6923 ± 0.0003 Å
c	25.9029 ± 0.001 Å
α	90°
β	92.583 ± 0.004°
γ	90°
Cell volume	1407.33 ± 0.11 Å³
Cell temperature	373 ± 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	0.0547
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0729
Weighted residual factors for all reflections included in the refinement	0.1013
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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.	7002677.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7002677.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7002677.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7002677.cif