Crystallography Open Database

Information card for entry 4117332

Preview

Coordinates	4117332.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	As6 H192 K34.5 Mo18 Na1.5 O312 S18 W54
Calculated formula	As6 K28.5 Mo18 O278.38 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	21.112 ± 0.0009 Å
b	44.991 ± 0.0017 Å
c	38.4158 ± 0.0013 Å
α	90°
β	96.196 ± 0.002°
γ	90°
Cell volume	36276 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	8
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	0.0775
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1235
Weighted residual factors for all reflections included in the refinement	0.1521
Goodness-of-fit parameter for all reflections included in the refinement	1.1
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.	4117332.cif
74408	2013-02-27	cif/ Adding structures of 4117332 via cif-deposit CGI script.	4117332.cif