Crystallography Open Database

Information card for entry 4106176

Preview

Coordinates	4106176.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[HL]2Fe6, 6C6H6
Formula	C82 H80 Fe6 N12
Calculated formula	C82 H79.98 Fe6 N12
Title of publication	[(HL)2Fe6(NCMe)m]n+ (m = 0, 2, 4, 6; n= -1, 0, 1, 2, 3, 4, 6): An Electron-Transfer Series Featuring Octahedral Fe6 Clusters Supported by a Hexaamide Ligand Platform
Authors of publication	Qinliang Zhao; T. David Harris; Theodore A. Betley
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	8293 - 8306
a	15.726 ± 0.006 Å
b	15.726 ± 0.006 Å
c	24.027 ± 0.01 Å
α	90°
β	90°
γ	120°
Cell volume	5146 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.103
Residual factor for significantly intense reflections	0.0558
Weighted residual factors for significantly intense reflections	0.1171
Weighted residual factors for all reflections included in the refinement	0.1387
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
178807 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/61.	4106176.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106176.cif
52967	2012-04-16	../uploads/cif-deposit/cod/cif Adding structures of 4106176 via cif-deposit CGI script.	4106176.cif