Crystallography Open Database

Information card for entry 4325083

Preview

Coordinates	4325083.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38.25 H48 F12 Fe2 N16 O13.75 S4
Calculated formula	C38.25 H48 F12 Fe2 N16 O13.75 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	16.112 ± 0.002 Å
b	20.052 ± 0.002 Å
c	17.618 ± 0.003 Å
α	90°
β	91.81 ± 0.006°
γ	90°
Cell volume	5689.1 ± 1.3 Å³
Cell temperature	91 ± 2 K
Ambient diffraction temperature	91 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1749
Residual factor for significantly intense reflections	0.0944
Weighted residual factors for significantly intense reflections	0.2391
Weighted residual factors for all reflections included in the refinement	0.2981
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
179353 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/50.	4325083.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4325083.cif
43535	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4325083 via cif-deposit CGI script.	4325083.cif