Crystallography Open Database

Information card for entry 7112230

Preview

Coordinates	7112230.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H80 Ge8 K4 Mo2 N2 O24
Calculated formula	C44 H72 Ge8 K4 Mo2 N2 O24
SMILES	[Mo]12([Ge]345[Mo]67([Ge]893[Ge]37[Ge]16[Ge]1[Ge]625[Ge]48[Ge]9316)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O].[K+].[K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.[K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.[K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.C(CN)N
Title of publication	[Ge8(Mo(CO)3)2]^4-^: an unprecedented 20-electron empty ten-vertex Zintl cluster
Authors of publication	Yi Wang; Qian Qin; Jinyun Wang; Ruili Sang; Li Xu
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	4181
a	13.497 ± 0.004 Å
b	30.191 ± 0.009 Å
c	18.4 ± 0.006 Å
α	90°
β	109.848 ± 0.006°
γ	90°
Cell volume	7052 ± 4 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	7
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	0.0628
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.1109
Weighted residual factors for all reflections included in the refinement	0.1165
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
180236 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/22.	7112230.cif
126140	2014-11-01	cif/7/ (saulius@kolibris) Adding DOI prefixes to 64 COD entries.	7112230.cif
108410	2014-04-01	cif/ Adding structures of 7112230 via cif-deposit CGI script.	7112230.cif