Crystallography Open Database

Information card for entry 1515645

Preview

Coordinates	1515645.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	xwf23a
Formula	C26 H52 Cl4 Fe N6 O4 Re
Calculated formula	C26 H52 Cl4 Fe N6 O4 Re
SMILES	[Re](Cl)(C#N)(C#[N][Fe]([O]=C(C)N(CC)CC)([O]=C(C)N(CC)CC)([O]=C(C)N(CC)CC)([O]=C(C)N(CC)CC)[N]#C[Re](Cl)(C#[N][Fe]([O]=C(C)N(CC)CC)([O]=C(C)N(CC)CC)([O]=C(C)N(CC)CC)[O]=C(C)N(CC)CC)(Cl)(Cl)Cl)(Cl)(Cl)Cl
Title of publication	Influence of structure on exchange strength and relaxation barrier in a series of FeIIReIV(CN)2 single-chain magnets
Authors of publication	Feng, Xiaowen; David Harris, T.; Long, Jeffrey R.
Journal of publication	Chemical Science
Year of publication	2011
Journal volume	2
Journal issue	9
Pages of publication	1688
a	13.3667 ± 0.0017 Å
b	13.3667 ± 0.0017 Å
c	10.7152 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	1914.5 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	85
Hermann-Mauguin space group symbol	P 4/n :2
Hall space group symbol	-P 4a
Residual factor for all reflections	0.0341
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.0731
Weighted residual factors for all reflections included in the refinement	0.0764
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515645.cif
111891	2014-04-28	cif/ Adding structures of 1515641, 1515642, 1515643, 1515644, 1515645 via cif-deposit CGI script.	1515645.cif