Crystallography Open Database

Information card for entry 4110846

Preview

Coordinates	4110846.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Cl0.5 Fe4 H47 O99 Rb11.5 Si2 W20
Calculated formula	Fe4 O99 Rb11.5 Si2 W20
Title of publication	The True Nature of the Di-iron(III) γ-Keggin Structure in Water: Catalytic Aerobic Oxidation and Chemistry of an Unsymmetrical Trimer
Authors of publication	Bogdan Botar; Yurii V. Geletii; Paul Kögerler; Djamaladdin G. Musaev; Keiji Morokuma; Ira A. Weinstock; Craig L. Hill
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	11268 - 11277
a	12.4883 ± 0.0008 Å
b	18.7832 ± 0.0012 Å
c	20.8326 ± 0.0013 Å
α	98.777 ± 0.001°
β	101.797 ± 0.002°
γ	94.181 ± 0.002°
Cell volume	4700 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0597
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.1033
Weighted residual factors for all reflections included in the refinement	0.1096
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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.	4110846.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110846.cif
59698	2012-06-13	cif/ Adding structures of 4110846 via cif-deposit CGI script.	4110846.cif