Crystallography Open Database

Information card for entry 7043880

Preview

Coordinates	7043880.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H21 N2 O8 Tb
Calculated formula	C15 H21 N2 O8 Tb
SMILES	[Tb]123(OC(=CC(=[O]1)C)C)([O]=C(C)C=C(O2)C)(OC(=O)c1[n]3ccnc1)([OH2])[OH2]
Title of publication	Novel mononuclear Ln complexes with pyrazine-2-carboxylate and acetylacetonate co-ligands: remarkable Single Molecule Magnet behavior of Yb derivative
Authors of publication	Gavrikov, Andrey Vyacheslavovich; Efimov, Nikolay; Dobrohotova, Zhanna; Ilyukhin, Andrey Borisovich; Vasilyev, Pavel Nikolaevich; Novotortsev, Vladimir M.
Journal of publication	Dalton Trans.
Year of publication	2017
a	7.7951 ± 0.0005 Å
b	29.903 ± 0.002 Å
c	8.2627 ± 0.0006 Å
α	90°
β	105.851 ± 0.001°
γ	90°
Cell volume	1852.8 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0396
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0652
Weighted residual factors for all reflections included in the refinement	0.0671
Goodness-of-fit parameter for all reflections included in the refinement	1.136
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
199450 (current)	2017-08-02	cif/ Adding structures of 7043872, 7043873, 7043874, 7043875, 7043876, 7043877, 7043878, 7043879, 7043880 via cif-deposit CGI script.	7043880.cif