Crystallography Open Database

Information card for entry 7716118

Preview

Coordinates	7716118.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H30 B2 F8 Fe N12
Calculated formula	C39 H30 B1.9999 F7.9996 Fe N12
Title of publication	Self-assembly of a supramolecular spin-crossover tetrahedron.
Authors of publication	Nielsen, Hannah H.; Vilariño, Pol; Rodríguez, Gemma; Trepard, Florian; Roubeau, Olivier; Aromí, Guillem; Aguilà, David
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	23
Pages of publication	9792 - 9797
a	15.005 ± 0.002 Å
b	15.005 ± 0.002 Å
c	10.863 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	2118.1 ± 0.6 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	147
Hermann-Mauguin space group symbol	P -3
Hall space group symbol	-P 3
Residual factor for all reflections	0.0854
Residual factor for significantly intense reflections	0.0826
Weighted residual factors for significantly intense reflections	0.2507
Weighted residual factors for all reflections included in the refinement	0.2629
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation wavelength	0.72932 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
293122 (current)	2024-07-05	cif/ Updating files of 7716118, 7716119, 7716120, 7716121, 7716122, 7716123, 7716124, 7716125, 7716126 Original log message: Adding full bibliography for 7716118--7716126.cif.	7716118.cif
291975	2024-05-22	cif/ Adding structures of 7716118, 7716119, 7716120, 7716121, 7716122, 7716123, 7716124, 7716125, 7716126 via cif-deposit CGI script.	7716118.cif