Crystallography Open Database

Information card for entry 4106900

Preview

Coordinates	4106900.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H60 Fe N2 P2 Si4
Calculated formula	C22 H60 Fe N2 P2 Si4
SMILES	[Fe]1(N([Si](C)(C)C)[Si](C)(C)C)(N([Si](C)(C)C)[Si](C)(C)C)[P](CC[P]1(CC)CC)(CC)CC
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	11.9184 ± 0.0003 Å
b	11.9184 ± 0.0003 Å
c	24.2844 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	3449.56 ± 0.17 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	76
Hermann-Mauguin space group symbol	P 41
Hall space group symbol	P 4w
Residual factor for all reflections	0.037
Residual factor for significantly intense reflections	0.0286
Weighted residual factors for significantly intense reflections	0.0591
Weighted residual factors for all reflections included in the refinement	0.0612
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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.	4106900.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106900.cif
54414	2012-04-26	cif/ Adding structures of 4106900 via cif-deposit CGI script.	4106900.cif