Crystallography Open Database

Information card for entry 4030852

Preview

Coordinates	4030852.cif

Structure parameters

Formula	K6 Nb4 S25
Calculated formula	K6 Nb4 S25
SMILES	[K+].[K+].[K+].[K+].[K+].[K+].[Nb]123(SS1)(=S)S[S]2[Nb]12([S]3S1)(SS2)(=S)SSSSS[Nb]123(=S)S[S]1[Nb]14([S]3S2)(SS1)(SS4)=S
Title of publication	K6Nb4S25, the first ternary niobium polysulfide exhibiting the complex anion [Nb4S25]6- : preparation and crystal structure determination
Authors of publication	Bensch, W.; Durichen, P.
Journal of publication	European Journal of Solid State and Inorganic Chemistry
Year of publication	1996
Journal volume	33
Pages of publication	1233 - 1240
a	15.71 ± 0.003 Å
b	12.984 ± 0.003 Å
c	18.219 ± 0.004 Å
α	90°
β	104.03 ± 0.03°
γ	90°
Cell volume	3605.4 ± 1.4 Å³
Ambient diffraction temperature	293 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.021
Weighted residual factors for significantly intense reflections	0.0259
Goodness-of-fit parameter for all reflections included in the refinement	1.48
Diffraction radiation probe	x-ray
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
178487 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/08.	4030852.cif
134325	2015-03-24	cif/ Adding structures of 4030852 via cif-deposit CGI script.	4030852.cif