Crystallography Open Database

Information card for entry 4110512

Preview

Coordinates	4110512.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H144 Fe4 O18
Calculated formula	C80 H144 Fe4 O18
Title of publication	Tuning Anisotropy Barriers in a Family of Tetrairon(III) Single-Molecule Magnets with an S = 5 Ground State
Authors of publication	Stefania Accorsi; Anne-Laure Barra; Andrea Caneschi; Guillaume Chastanet; Andrea Cornia; Antonio C. Fabretti; Dante Gatteschi; Cecilia Mortalò; Emiliano Olivieri; Francesca Parenti; Patrick Rosa; Roberta Sessoli; Lorenzo Sorace; Wolfgang Wernsdorfer; Laura Zobbi
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	4742 - 4755
a	16.4332 ± 0.0002 Å
b	16.4332 ± 0.0002 Å
c	57.6317 ± 0.0009 Å
α	90°
β	90°
γ	120°
Cell volume	13478.3 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0806
Residual factor for significantly intense reflections	0.0648
Weighted residual factors for significantly intense reflections	0.1586
Weighted residual factors for all reflections included in the refinement	0.1759
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178876 (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 4/11/05.	4110512.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110512.cif
59311	2012-06-05	cif/ Adding structures of 4110512 via cif-deposit CGI script.	4110512.cif