Crystallography Open Database

Information card for entry 7721140

Preview

Coordinates	7721140.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H56.4 Ce Fe2 N14 O24.7
Calculated formula	C37 H56.4 Ce Fe2 N14 O24.7
Title of publication	Novel Fe<sub>4</sub> cluster topology from a new hexadentate chelate: magnetic analysis by experimental, DFT, and magnetostructural correlation methods.
Authors of publication	Diodati, Alexander; Brantley, ChristiAnna L; Peralta, Juan E.; Figueroa, Amelia; Dobrzycki, Lukasz; Abboud, Khalil A.; Christou, George
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2026
a	15.6621 ± 0.0003 Å
b	16.9239 ± 0.0004 Å
c	19.0133 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	5039.74 ± 0.19 Å³
Cell temperature	100.15 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0336
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.0696
Weighted residual factors for all reflections included in the refinement	0.0709
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
306589 (current)	2026-06-18	cif/ Adding structures of 7721140, 7721141 via cif-deposit CGI script.	7721140.cif