Crystallography Open Database

Information card for entry 7713073

Preview

Coordinates	7713073.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H31 N5 O2 Zn
Calculated formula	C27 H31 N5 O2 Zn
SMILES	[Zn]12(Oc3c([N]2=CN2CCCC2)cccc3)Oc2ccccc2[N]1=CN1CCCC1.n1ccccc1
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	10.7763 ± 0.0003 Å
b	11.2517 ± 0.0003 Å
c	12.624 ± 0.0003 Å
α	93.987 ± 0.002°
β	111.862 ± 0.001°
γ	115.434 ± 0.001°
Cell volume	1233.9 ± 0.06 Å³
Cell temperature	110 ± 0.1 K
Ambient diffraction temperature	110 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0294
Residual factor for significantly intense reflections	0.0238
Weighted residual factors for significantly intense reflections	0.0566
Weighted residual factors for all reflections included in the refinement	0.0593
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα~1~
Diffraction radiation X-ray symbol	K-L~3~
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.	7713073.cif