Crystallography Open Database

Information card for entry 4327806

Preview

Coordinates	4327806.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H10 N2 O4 S2 W
Calculated formula	C10 H10 N2 O4 S2 W
SMILES	[W]1(SC2=C(S1)N(CCN2C)C)(C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Redox-Controlled Interconversion between Trigonal Prismatic and Octahedral Geometries in a Monodithiolene Tetracarbonyl Complex of Tungsten
Authors of publication	Yong Yan; Perumalreddy Chandrasekaran; Joel T. Mague; Serena DeBeer; Stephen Sproules; James P. Donahue
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	346 - 361
a	10.7483 ± 0.0012 Å
b	10.1557 ± 0.0011 Å
c	25.331 ± 0.003 Å
α	90°
β	92.713 ± 0.002°
γ	90°
Cell volume	2761.9 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0223
Residual factor for significantly intense reflections	0.0186
Weighted residual factors for significantly intense reflections	0.0388
Weighted residual factors for all reflections included in the refinement	0.0401
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
211332 (current)	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	4327806.cif
179381	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/78.	4327806.cif
76728	2013-03-21	cif/ Adding structures of 4327806 via cif-deposit CGI script.	4327806.cif