Crystallography Open Database

Information card for entry 4116558

Preview

Coordinates	4116558.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Cs4(K-crypt)2[(Ge9)-(Ge9)](en)6
Formula	C24 H60 Cs2 Ge9 K N8 O6
Calculated formula	C24 H60 Cs2 Ge9 K N8 O6
SMILES	[Ge]123[Ge]456[Ge]781[Ge]192[Ge]234[Ge]39[Ge]81[Ge]57[Ge]623.[Cs+].[Cs+].[K]1234567[O]8CC[O]5CC[N]57CC[O]4CC[O]1CC[N]6(CC[O]3CC[O]2CC5)CC8.NCCN.NCCN.NCCN
Title of publication	Oxidative Coupling of Deltahedral [Ge9]4- Zintl Ions
Authors of publication	Li Xu; Slavi C. Sevov
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	9245 - 9246
a	11.0058 ± 0.0008 Å
b	12.615 ± 0.001 Å
c	18.518 ± 0.002 Å
α	101.804 ± 0.009°
β	100.032 ± 0.007°
γ	98.682 ± 0.008°
Cell volume	2431.3 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0828
Residual factor for significantly intense reflections	0.0558
Weighted residual factors for significantly intense reflections	0.1536
Weighted residual factors for all reflections included in the refinement	0.1722
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
178936 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/65.	4116558.cif
72683	2013-01-25	cif/ Adding structures of 4116558 via cif-deposit CGI script.	4116558.cif