Crystallography Open Database

Information card for entry 4106901

Preview

Coordinates	4106901.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H69 Fe N2 P Si4
Calculated formula	C30 H69 Fe N2 P Si4
SMILES	[Fe]([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C
Title of publication	Importance of Out-of-State Spin-Orbit Coupling for Slow Magnetic Relaxation in Mononuclear FeII Complexes
Authors of publication	Po-Heng Lin; Nathan C. Smythe; Serge I. Gorelsky; Steven Maguire; Neil J. Henson; Ilia Korobkov; Brian L. Scott; John C. Gordon; R. Tom Baker; Muralee Murugesu
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	15806 - 15809
a	12.0279 ± 0.0009 Å
b	15.796 ± 0.0012 Å
c	20.3153 ± 0.0016 Å
α	90°
β	90.329 ± 0.001°
γ	90°
Cell volume	3859.7 ± 0.5 Å³
Cell temperature	120 ± 1 K
Ambient diffraction temperature	120 ± 1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0606
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.088
Weighted residual factors for all reflections included in the refinement	0.096
Goodness-of-fit parameter for all reflections included in the refinement	1.124
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
178815 (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 4/10/69.	4106901.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106901.cif
54415	2012-04-26	cif/ Adding structures of 4106901 via cif-deposit CGI script.	4106901.cif