Crystallography Open Database

Information card for entry 4110511

Preview

Coordinates	4110511.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Fe4Ph
Formula	C90 H146 Fe4 O19
Calculated formula	C90 H146 Fe4 O19
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	19.357 ± 0.003 Å
b	21.617 ± 0.002 Å
c	24.74 ± 0.004 Å
α	90°
β	109.05 ± 0.01°
γ	90°
Cell volume	9785 ± 2 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0688
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.1363
Weighted residual factors for all reflections included in the refinement	0.1507
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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.	4110511.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110511.cif
59310	2012-06-05	cif/ Adding structures of 4110511 via cif-deposit CGI script.	4110511.cif