Crystallography Open Database

Information card for entry 1548077

Preview

Coordinates	1548077.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H124 As4 Ge6 K3 N6 O18 Ta
Calculated formula	C68 H124 As4 Ge6 K3 N6 O18 Ta
SMILES	[Ta]1234[As]5[Ge]67[Ge]4([As]42[Ge]2[As]3[Ge]42)[Ge]26[As]1[Ge]572.[K]1234567[O]8CC[N]19CC[O]2CC[O]3CC[N]4(CC[O]5CC8)CC[O]6CC[O]7CC9.[K]1234567[O]8CC[N]19CC[O]2CC[O]3CC[N]4(CC[O]5CC8)CC[O]6CC[O]7CC9.[K]1234567[O]8CC[N]19CC[O]2CC[O]3CC[N]4(CC[O]5CC8)CC[O]6CC[O]7CC9.c1(ccccc1)C.c1(ccccc1)C
Title of publication	Understanding of multimetallic cluster growth
Authors of publication	Stefan Mitzinger; Lies Broeckaert; Werner Massa; Florian Weigend; Stefanie Dehnen
Journal of publication	Nature Communications
Year of publication	2016
Journal volume	7
Pages of publication	10480
a	13.7543 ± 0.0002 Å
b	28.6077 ± 0.0005 Å
c	22.9845 ± 0.0004 Å
α	90°
β	92.489 ± 0.001°
γ	90°
Cell volume	9035.4 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
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	0.0562
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.0795
Weighted residual factors for all reflections included in the refinement	0.0838
Goodness-of-fit parameter for all reflections included in the refinement	0.884
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
203260 (current)	2017-11-17	cif/ Adding structures of 1548077 via cif-deposit CGI script.	1548077.cif