Crystallography Open Database

Information card for entry 7012404

Preview

Coordinates	7012404.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(2,6-Trip2C6H3CS2)2VCl(py)2a2py
Formula	C94 H118 Cl N4 S4 V
Calculated formula	C84 H101 Cl N2 S4 V
Title of publication	Lithium, titanium and vanadium dithiocarboxylatesElectronic supplementary information (ESI) available: additional crystallographic details. See http://www.rsc.org/suppdata/dt/b2/b210691d/
Authors of publication	Ives, Christina; Fillis, Elaine L.; Hagadorn, John R.
Journal of publication	Dalton Transactions
Year of publication	2003
Journal issue	4
Pages of publication	527
a	22.648 ± 0.002 Å
b	13.5721 ± 0.0013 Å
c	29.404 ± 0.003 Å
α	90°
β	105.288 ± 0.002°
γ	90°
Cell volume	8718.4 ± 1.4 Å³
Cell temperature	135 ± 2 K
Ambient diffraction temperature	135 ± 2 K
Number of distinct elements	6
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	0.1042
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.13
Weighted residual factors for all reflections included in the refinement	0.1456
Goodness-of-fit parameter for all reflections included in the refinement	0.979
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
213973 (current)	2019-03-05	cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries.	7012404.cif
179828	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/24.	7012404.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7012404.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7012404.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7012404.cif