Crystallography Open Database

Information card for entry 4116269

Preview

Coordinates	4116269.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H52 Fe4 N4 O12
Calculated formula	C40 H36 Fe4 N4 O12
SMILES	[Fe]1234(Oc5ccccc5C=[N]4CC[O]41[Fe]156([O]72[Fe]28([N](=Cc9c(O2)cccc9)CC7)([O]5([Fe]254(Oc4ccccc4C=[N]5CC[O]382)[OH]C)CC[N]6=Cc2c(O1)cccc2)[OH]C)[OH]C)[OH]C
Title of publication	Superparamagnetic Behavior in an Alkoxo-Bridged Iron(II) Cube
Authors of publication	Hiroki Oshio; Norihisa Hoshino; Tasuku Ito
Journal of publication	Journal of the American Chemical Society
Year of publication	2000
Journal volume	122
Pages of publication	12602 - 12603
a	13.3625 ± 0.0007 Å
b	13.7572 ± 0.0007 Å
c	14.2004 ± 0.0007 Å
α	66.538 ± 0.001°
β	74.973 ± 0.001°
γ	71.105 ± 0.001°
Cell volume	2239.9 ± 0.2 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	0.0477
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0898
Weighted residual factors for all reflections included in the refinement	0.0959
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
178933 (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 4/11/62.	4116269.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4116269.cif
70850	2013-01-05	cif/ Adding structures of 4116269 via cif-deposit CGI script.	4116269.cif