Crystallography Open Database

Information card for entry 4313933

Preview

Coordinates	4313933.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H18 Cl6 Fe N10 S2
Calculated formula	C26 H18 Cl6 Fe N10 S2
SMILES	C(Cl)(Cl)Cl.[Fe]12([n]3c(c4ccccn4n3)c3cccc[n]13)([n]1c(c3ccccn3n1)c1cccc[n]21)(N=C=S)N=C=S.C(Cl)(Cl)Cl
Title of publication	Spin Crossover Behavior in the Iron(II)-2-pyridyl[1,2,3]triazolo[1,5-a]pyridine System: X-ray Structure, Calorimetric, Magnetic, and Photomagnetic Studies
Authors of publication	Virginie Niel; Ana B. Gaspar; M. Carmen Muñoz; Belén Abarca; Rafael Ballesteros; José Antonio Real
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	4782 - 4788
a	8.334 ± 0.0004 Å
b	8.652 ± 0.0004 Å
c	11.689 ± 0.0006 Å
α	89.113 ± 0.002°
β	81.612 ± 0.002°
γ	77.803 ± 0.002°
Cell volume	814.9 ± 0.07 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	0.1013
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.0946
Weighted residual factors for all reflections included in the refinement	0.1127
Goodness-of-fit parameter for all reflections included in the refinement	0.992
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
179207 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/39.	4313933.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4313933.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4313933.cif
7005	2011-01-13	../uploads/cif-deposit/cod/cif Adding structures of 4313933 via cif-deposit CGI script.	4313933.cif