Crystallography Open Database

Information card for entry 1567546

Preview

Coordinates	1567546.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C102 H124 F6 K2 Nd4 O6 S2
Calculated formula	C102 H124 F6 K2 Nd4 O6 S2
Title of publication	Cyclooctatetraenide-based single-ion magnets featuring bulky cyclopentadienyl ligand
Authors of publication	Korzyński, Maciej Damian; Bernhardt, Moritz; Romankov, Vladyslav; Dreiser, Jan; Matmon, Guy; Pointillart, Fabrice; Le Guennic, Boris; Cador, Olivier; Copéret, Christophe
Journal of publication	Chemical Science
Year of publication	2022
a	21.4669 ± 0.0014 Å
b	18.3458 ± 0.0012 Å
c	25.0418 ± 0.0016 Å
α	90°
β	100.717 ± 0.0013°
γ	90°
Cell volume	9690.1 ± 1.1 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0718
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.0887
Weighted residual factors for all reflections included in the refinement	0.1046
Goodness-of-fit parameter for all reflections included in the refinement	1.121
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
277469 (current)	2022-08-31	cif/ Adding structures of 1567542, 1567543, 1567544, 1567545, 1567546, 1567547 via cif-deposit CGI script.	1567546.cif