Crystallography Open Database

Information card for entry 4304278

Preview

Coordinates	4304278.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H99 Cl5 Fe8 N8 O42
Calculated formula	C66 H71 Cl5 Fe8 N8 O49
SMILES	[Fe]12345([n]6c(C[OH]1)cccc6C[O]2[Fe]1267[n]8c(C[OH]1)cccc8C[O]2[Fe]1289[n]%10c(C[O]8[Fe]8%11%12%13[n]%14c(C[O]8[Fe]8%15%16%17[n]%18c(C[O]68)cccc%18C[O]%15[Fe]68%15([n]%18c(C[O]%126)cccc%18C[OH]8)([OH]C)[O]%13[Fe]68%12([n]%13c(C[O]%156)cccc%13C[O]18)[O]([Fe]16([n]8c(C[O]%161)cccc8C[O]36)([O]2%17%12)[O]57)C)cccc%14C[OH]%11)cccc%10C[O]49)[OH]C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].OC.OC.OC.OC.OC.OC.OC
Title of publication	New Fe4, Fe6, and Fe8 Clusters of Iron(III) from the Use of 2-Pyridyl Alcohols: Structural, Magnetic, and Computational Characterization
Authors of publication	Taketo Taguchi; Theocharis C. Stamatatos; Khalil A. Abboud; Candace M. Jones; Katye M. Poole; Ted A. O'Brien; George Christou
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	4095 - 4108
a	13.6178 ± 0.0014 Å
b	18.6824 ± 0.0019 Å
c	19.069 ± 0.002 Å
α	78.547 ± 0.002°
β	76.319 ± 0.002°
γ	87.39 ± 0.02°
Cell volume	4619.9 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1527
Residual factor for significantly intense reflections	0.0702
Weighted residual factors for significantly intense reflections	0.1666
Weighted residual factors for all reflections included in the refinement	0.1993
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
179080 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/42.	4304278.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4304278.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4304278.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4304278.cif
1163	2010-05-11	cif/4/: committing data from the Inorg-Chem-2008_01-12/ deposition.	4304278.cif