Crystallography Open Database

Information card for entry 7020856

7020855 << 7020856 >> 7020857

Preview

Coordinates	7020856.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H52 N2 O10 S4 W
Calculated formula	C28 H52 N2 O10 S4 W
SMILES	[W]12(SC(=C(S1)C(=O)OC)C(=O)OC)(SC(=C(S2)C(=O)OC)C(=O)OC)(=O)=O.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC
Title of publication	A new series of bis(ene-1,2-dithiolato)tungsten(iv), -(v), -(vi) complexes as reaction centre models of tungsten enzymes: Preparation, crystal structures and spectroscopic properties.
Authors of publication	Sugimoto, Hideki; Hatakeda, Kohei; Toyota, Kazuo; Tatemoto, Susumu; Kubo, Minoru; Ogura, Takashi; Itoh, Shinobu
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	9
Pages of publication	3059 - 3070
a	21.7443 ± 0.0007 Å
b	10.8658 ± 0.0003 Å
c	31.2865 ± 0.0009 Å
α	90°
β	98.9885 ± 0.0009°
γ	90°
Cell volume	7301.3 ± 0.4 Å³
Cell temperature	113 K
Ambient diffraction temperature	113 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for significantly intense reflections	0.05
Weighted residual factors for all reflections included in the refinement	0.0951
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179913 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/08.	7020856.cif
123941	2014-09-17	cif/7 Fixing Z value and formulae for several entries	7020856.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7020856.cif
73690	2013-02-21	cif/ Adding structures of 7020855, 7020856, 7020857 via cif-deposit CGI script.	7020856.cif