Crystallography Open Database

Information card for entry 7713070

Preview

Coordinates	7713070.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H25 Al N4 O2
Calculated formula	C19 H25 Al N4 O2
SMILES	[Al]12(Oc3c([N]1=CN(C)C)cccc3)(Oc1c([N]2=CN(C)C)cccc1)C
Title of publication	Lithium metal atoms fill vacancies in the germanium network of a type-I clathrate: Synthesis and structural characterization of Ba8Li5Ge41
Authors of publication	Ghosh, Kowsik; Ovchinnikov, Alexander; Baitinger, Michael; Krnel, Mitja; Burkhardt, Ulrich; Grin, Yuri; Bobev, Svilen
Journal of publication	Dalton Transactions
Year of publication	2023
a	12.0344 ± 0.0013 Å
b	13.1284 ± 0.0016 Å
c	12.6875 ± 0.0015 Å
α	90°
β	107.976 ± 0.004°
γ	90°
Cell volume	1906.7 ± 0.4 Å³
Cell temperature	120 ± 0.1 K
Ambient diffraction temperature	120 ± 0.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0559
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0867
Weighted residual factors for all reflections included in the refinement	0.0971
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
283841 (current)	2023-05-18	cif/ Adding structures of 7713066, 7713067, 7713068, 7713069, 7713070, 7713071, 7713072, 7713073, 7713074, 7713075, 7713076, 7713077, 7713078, 7713079, 7713080, 7713081, 7713082 via cif-deposit CGI script.	7713070.cif