Crystallography Open Database

Information card for entry 7248201

Preview

Coordinates	7248201.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24.5 H67 Si7 Yb
Calculated formula	C24.5007 H67.002 Si7.0002 Yb
Title of publication	Geometry and electronic structure of Yb(III)[CH(SiMe<sub>3</sub>)<sub>2</sub>]<sub>3</sub> from EPR and solid-state NMR augmented by computations.
Authors of publication	Ashuiev, Anton; Allouche, Florian; Islam, Md Ashraful; Carvalho, José P; Sanders, Kevin J.; Conley, Matthew P.; Klose, Daniel; Lapadula, Giuseppe; Wörle, Michael; Baabe, Dirk; Walter, Marc D.; Pell, Andrew J.; Copéret, Christophe; Jeschke, Gunnar; Pintacuda, Guido; Andersen, Richard A.
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2024
Journal volume	26
Journal issue	11
Pages of publication	8734 - 8747
a	16.18 ± 0.0008 Å
b	16.18 ± 0.0008 Å
c	8.5692 ± 0.0004 Å
α	90°
β	90°
γ	120°
Cell volume	1942.8 ± 0.16 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	159
Hermann-Mauguin space group symbol	P 3 1 c
Hall space group symbol	P 3 -2c
Residual factor for all reflections	0.0197
Residual factor for significantly intense reflections	0.0175
Weighted residual factors for significantly intense reflections	0.0351
Weighted residual factors for all reflections included in the refinement	0.0359
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
291066 (current)	2024-04-05	cif/ Updating files of 7248201, 7248202, 7248203 Original log message: Adding full bibliography for 7248201--7248203.cif.	7248201.cif
289903	2024-02-21	cif/ Adding structures of 7248201, 7248202, 7248203 via cif-deposit CGI script.	7248201.cif