Crystallography Open Database

Information card for entry 7718287

Preview

Coordinates	7718287.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H30 Fe N12 O6 S2
Calculated formula	C28 H30 Fe N12 O6 S2
Title of publication	Angle-dependent spin crossover properties in polymorphic iron(II) complexes based on pyridine-triazole derivatives.
Authors of publication	Cuza, Emmelyne; Delsuc, Nicolas; Marrot, Jerôme; Shepard, William; Policar, Clotilde; Serre, Christian; Tissot, Antoine
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2025
Journal volume	54
Journal issue	15
Pages of publication	6274 - 6280
a	13.271 ± 0.003 Å
b	13.139 ± 0.003 Å
c	9.619 ± 0.002 Å
α	90°
β	99.91 ± 0.007°
γ	90°
Cell volume	1652.2 ± 0.6 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 K
Number of distinct elements	6
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	0.1309
Residual factor for significantly intense reflections	0.0937
Weighted residual factors for significantly intense reflections	0.1663
Weighted residual factors for all reflections included in the refinement	0.1804
Goodness-of-fit parameter for all reflections included in the refinement	1.162
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
300920 (current)	2025-07-06	cif/ Updating files of 7718287, 7718288, 7718289 Original log message: Adding full bibliography for 7718287--7718289.cif.	7718287.cif
298388	2025-03-12	cif/ Adding structures of 7718287, 7718288, 7718289 via cif-deposit CGI script.	7718287.cif