Crystallography Open Database

Information card for entry 7721141

Preview

Coordinates	7721141.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39.45 H48 Fe4 N14 O26.45
Calculated formula	C39.45 H48 Fe4 N14 O26.45
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	11.7185 ± 0.0006 Å
b	15.6075 ± 0.0008 Å
c	17.1348 ± 0.0009 Å
α	64.95 ± 0.002°
β	89.803 ± 0.002°
γ	85.457 ± 0.002°
Cell volume	2828.6 ± 0.3 Å³
Cell temperature	100.15 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0639
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.1514
Weighted residual factors for all reflections included in the refinement	0.1623
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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.	7721141.cif