Crystallography Open Database

Information card for entry 4112767

Preview

Coordinates	4112767.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[Fe4(3-MeO-sap)4(MeOH)4]2MeOH
Formula	C50 H76 Fe4 N4 O18
Calculated formula	C50 H75 Fe4 N4 O18
SMILES	[Fe]1234(Oc5c(OC)cccc5C=[N]4CCC[O]41[Fe]156(Oc7c(OC)cccc7C=[N]6CCC[O]21[Fe]126([N](=Cc7c(O1)c(OC)ccc7)CCC[O]32[Fe]124([N](=Cc3c(O1)c(OC)ccc3)CCC[O]562)[OH]C)[OH]C)[OH]C)[OH]C.OC.OC
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	14.8579 ± 0.0018 Å
b	15.053 ± 0.002 Å
c	16.847 ± 0.002 Å
α	68.683 ± 0.003°
β	71.203 ± 0.003°
γ	69.484 ± 0.004°
Cell volume	3204.5 ± 0.7 Å³
Cell temperature	203 K
Ambient diffraction temperature	203 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1239
Residual factor for significantly intense reflections	0.0812
Weighted residual factors for significantly intense reflections	0.253
Weighted residual factors for all reflections included in the refinement	0.2797
Goodness-of-fit parameter for all reflections included in the refinement	0.933
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.	4112767.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112767.cif
65180	2012-09-05	cif/ Adding structures of 4112767 via cif-deposit CGI script.	4112767.cif