Crystallography Open Database

Information card for entry 4112770

Preview

Coordinates	4112770.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[Fe4(3,5-Cl2-sae)4(MeOH)4]
Formula	C40 H44 Cl8 Fe4 N4 O12
Calculated formula	C40 H44 Cl8 Fe4 N4 O12
SMILES	O1c2c(Cl)cc(cc2C=[N]2[Fe]341([OH]C)[O]1(CC2)[Fe]256([N](=Cc7c(O2)c(cc(c7)Cl)Cl)CC[O]35[Fe]235(Oc7c(cc(cc7C=[N]2CC[O]43[Fe]231(Oc1c(cc(cc1C=[N]2CC[O]653)Cl)Cl)[OH]C)Cl)Cl)[OH]C)[OH]C)Cl
Title of publication	Single-Molecule Magnets of Ferrous Cubes: Structurally Controlled Magnetic Anisotropy
Authors of publication	Hiroki Oshio; Norihisa Hoshino; Tasuku Ito; Motohiro Nakano
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	8805 - 8812
a	16.5583 ± 0.0009 Å
b	16.5583 ± 0.0009 Å
c	18.7408 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	5138.3 ± 0.6 Å³
Cell temperature	203 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0533
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0591
Weighted residual factors for all reflections included in the refinement	0.0626
Goodness-of-fit parameter for all reflections included in the refinement	0.845
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
178898 (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 4/11/27.	4112770.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112770.cif
65183	2012-09-05	cif/ Adding structures of 4112770 via cif-deposit CGI script.	4112770.cif