Crystallography Open Database

Information card for entry 4325085

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Structure parameters

Formula	C34 H50 Cl4 Fe2 N16 O3
Calculated formula	C34 H50 Cl4 Fe2 N16 O3
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	9.736 ± 0.004 Å
b	10.067 ± 0.005 Å
c	11.841 ± 0.005 Å
α	79.413 ± 0.013°
β	83.02 ± 0.014°
γ	71.643 ± 0.012°
Cell volume	1080.2 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.2523
Residual factor for significantly intense reflections	0.077
Weighted residual factors for significantly intense reflections	0.1601
Weighted residual factors for all reflections included in the refinement	0.2206
Goodness-of-fit parameter for all reflections included in the refinement	0.924
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
301838 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure.	4325085.cif
179353	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.	4325085.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4325085.cif
43537	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4325085 via cif-deposit CGI script.	4325085.cif