Crystallography Open Database

Information card for entry 4117331

Preview

Coordinates	4117331.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	As6 H392 K Li35 Mo18 O412 S18 W54
Calculated formula	As6 Li6 Mo18 O309 S18 W54
Title of publication	Polyoxometalates Paneling through {Mo~2~O~2~S~2~} Coordination: Cation-Directed Conformations and Chemistry of a Supramolecular Hexameric Scaffold
Authors of publication	Jérôme Marrot; Marie Anne Pilette; Mohamed Haouas; Sébastien Floquet; Francis Taulelle; Xavier López; Josep M. Poblet; Emmanuel Cadot
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	1724 - 1737
a	39.7619 ± 0.0008 Å
b	37.8141 ± 0.001 Å
c	25.0128 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	37608.3 ± 1.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.1113
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for significantly intense reflections	0.1506
Weighted residual factors for all reflections included in the refinement	0.2065
Goodness-of-fit parameter for all reflections included in the refinement	1.188
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4117331.cif
74407	2013-02-27	cif/ Adding structures of 4117331 via cif-deposit CGI script.	4117331.cif