Crystallography Open Database

Information card for entry 7025004

Preview

Structure parameters

Formula	C26 H16 Fe N10 S4
Calculated formula	C26 H16 Fe N10 S4
Title of publication	Two-step spin crossover in the mononuclear iron(II) complex [Fe(II)(L)(2)(NCS)(2)] (L = 2,5-di-(2-pyridyl)-1,3,4-thiadiazole).
Authors of publication	Klingele, Julia; Kaase, Dominik; Klingele, Marco H.; Lach, Jochen; Demeshko, Serhiy
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	7
Pages of publication	1689 - 1691
a	22.698 ± 0.005 Å
b	7.8613 ± 0.0016 Å
c	16.21 ± 0.003 Å
α	90°
β	109.89 ± 0.03°
γ	90°
Cell volume	2719.9 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0968
Residual factor for significantly intense reflections	0.0664
Weighted residual factors for significantly intense reflections	0.1614
Weighted residual factors for all reflections included in the refinement	0.1841
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
301848 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure.	7025004.cif
179955	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/50.	7025004.cif
92794	2014-01-12	cif/ Adding structures of 7025002, 7025003, 7025004 via cif-deposit CGI script.	7025004.cif