Crystallography Open Database

Information card for entry 8000556

Preview

Coordinates	8000556.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H44 Fe N14 O14 Yb
Calculated formula	C46 H44 Fe N14 O14 Yb
Title of publication	Combined Experimental and Ab Initio Methods for Rationalization of Magneto-Luminescent Properties of Yb<sup>III</sup> Nanomagnets Embedded in Cyanido/Thiocyanidometallate-Based Crystals.
Authors of publication	Zakrzewski, Jakub J.; Kumar, Kunal; Zychowicz, Mikolaj; Jankowski, Robert; Wyczesany, Maciej; Sieklucka, Barbara; Ohkoshi, Shin-Ichi; Chorazy, Szymon
Journal of publication	The journal of physical chemistry letters
Year of publication	2021
Pages of publication	10558 - 10566
a	13.826 ± 0.0007 Å
b	25.726 ± 0.0012 Å
c	28.263 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	10052.8 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	70
Hermann-Mauguin space group symbol	F d d d :2
Hall space group symbol	-F 2uv 2vw
Residual factor for all reflections	0.0308
Residual factor for significantly intense reflections	0.0248
Weighted residual factors for significantly intense reflections	0.05
Weighted residual factors for all reflections included in the refinement	0.0516
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation probe	x-ray
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
270298 (current)	2021-11-04	cif/ Adding structures of 8000551, 8000552, 8000553, 8000554, 8000555, 8000556, 8000557 via cif-deposit CGI script.	8000556.cif