Crystallography Open Database

Information card for entry 4112769

Preview

Coordinates	4112769.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[Fe4(5-Br-sae)4(MeOH)4]
Formula	C42 H56 Br4 Fe4 N4 O14
Calculated formula	C41 H44 Br4 Fe4 N4 O13
SMILES	[Fe]1234(Oc5ccc(Br)cc5C=[N]4CC[O]41[Fe]156([O]72[Fe]28(Oc9ccc(Br)cc9C=[N]8CC7)([OH]C)[O]5([Fe]574(Oc4ccc(Br)cc4C=[N]7CC[O]325)OC)CC[N]6=Cc2c(O1)ccc(Br)c2)OC)OC.CO
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	14.609 ± 0.003 Å
b	16.08 ± 0.003 Å
c	21.98 ± 0.004 Å
α	80.253 ± 0.006°
β	87.931 ± 0.007°
γ	86.608 ± 0.007°
Cell volume	5078.1 ± 1.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1413
Residual factor for significantly intense reflections	0.064
Weighted residual factors for significantly intense reflections	0.1376
Weighted residual factors for all reflections included in the refinement	0.1563
Goodness-of-fit parameter for all reflections included in the refinement	0.785
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.	4112769.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112769.cif
65182	2012-09-05	cif/ Adding structures of 4112769 via cif-deposit CGI script.	4112769.cif