Crystallography Open Database

Information card for entry 4110845

Preview

Coordinates	4110845.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H147 Fe6 K7 N8 O154 Si3 W30
Calculated formula	C8 H16 Fe6 K5 N4 O154 Si3 W30
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	32.062 ± 0.002 Å
b	20.3625 ± 0.0014 Å
c	12.7065 ± 0.0009 Å
α	90°
β	105.372 ± 0.002°
γ	90°
Cell volume	7998.8 ± 0.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.089
Residual factor for significantly intense reflections	0.0674
Weighted residual factors for significantly intense reflections	0.1289
Weighted residual factors for all reflections included in the refinement	0.1375
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
178879 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/08.	4110845.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110845.cif
59697	2012-06-13	cif/ Adding structures of 4110845 via cif-deposit CGI script.	4110845.cif