Crystallography Open Database

Information card for entry 4325086

Preview

Coordinates	4325086.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C97.6 H179.2 Fe2 N16 O14 S4
Calculated formula	C97.6 H179.2 Fe2 N16 O14 S4
Title of publication	Effect of Counteranion X on the Spin Crossover Properties of a Family of Diiron(II) Triazole Complexes [FeII2(PMAT)2](X)4
Authors of publication	Jonathan A. Kitchen; Nicholas G. White; Guy N. L. Jameson; Jeffery L. Tallon; Sally Brooker
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	4586 - 4597
a	10.609 ± 0.006 Å
b	11.02 ± 0.006 Å
c	24.228 ± 0.018 Å
α	97.49 ± 0.04°
β	97.39 ± 0.04°
γ	105.03 ± 0.03°
Cell volume	2673 ± 3 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.187
Residual factor for significantly intense reflections	0.079
Weighted residual factors for significantly intense reflections	0.1896
Weighted residual factors for all reflections included in the refinement	0.2517
Goodness-of-fit parameter for all reflections included in the refinement	0.985
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4325086.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4325086.cif
43538	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4325086 via cif-deposit CGI script.	4325086.cif