Crystallography Open Database

Information card for entry 4306646

Preview

Coordinates	4306646.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H60 Cl16 Fe8 N25 O4
Calculated formula	C52 H60 Cl16 Fe8 N25 O4
SMILES	c1c(c[n]2n1[Fe]1345[O]67[Fe]89%10%11[n]%12cc(cn%12[Fe]26(n2cc(c[n]2[Fe]26%127n7cc(c[n]7[Fe]7(n%13cc(c[n]1%13)Cl)(n1cc(c[n]1[Fe]1%13(n%14[n](cc(c%14)Cl)[Fe](n%14cc(c[n]8%14)Cl)([O]3%101)(Cl)n1cc(c[n]51)Cl)([O]%112[Fe]([n]1n9cc(c1)Cl)(n1cc(c[n]%131)Cl)(Cl)n1cc(c[n]%121)Cl)[O]467)Cl)Cl)Cl)Cl)Cl)Cl)Cl.C(CCC)[N+](CCCC)(CCCC)CCCC
Title of publication	A Mixed-Valence Octanuclear Iron-Oxo Pyrazolate: Assessment of Electronic Delocalization by Structural and Spectroscopic Analysis
Authors of publication	Indranil Chakraborty; Peter Baran; Yiannis Sanakis; Athanassios Simopoulos; Esteban Fachini; Raphael G. Raptis
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	11734 - 11737
a	18.078 ± 0.004 Å
b	26.212 ± 0.005 Å
c	18.023 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	8540 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.1306
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.0883
Weighted residual factors for all reflections included in the refinement	0.1206
Goodness-of-fit parameter for all reflections included in the refinement	0.858
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
179104 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/66.	4306646.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4306646.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4306646.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.	4306646.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	4306646.cif