Crystallography Open Database

Information card for entry 7112141

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Coordinates	7112141.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Tugsten sulfide cyano cluster
Chemical name	hexa sodium octakis(mu!3$-sulfido)-hexakis(cyano)-hexa-tungsten-octadecakis(dimethylsulfide)solvate
Formula	C42 H108 N6 Na6 O18 S26 W6
Calculated formula	C42.012 H108.036 N6 Na6 O18.006 S26.006 W6
SMILES	C(#[N][Na]([O]=S(C)C)([O]=S(C)C)[O]=S(C)C)[W]123[S]4[W]56(C#[N][Na]([O]=S(C)C)([O]=S(C)C)[O]=S(C)C)[S]7[W]89([S]%10[W]4(C#[N][Na]([O]=S(C)C)([O]=S(C)C)[O]=S(C)C)([S]59)[S]2[W]2%10([S]1[W]7(C#[N][Na]([O]=S(C)C)([O]=S(C)C)[O]=S(C)C)([S]82)[S]36)C#[N][Na]([O]=S(C)C)([O]=S(C)C)[O]=S(C)C)C#[N][Na]([O]=S(C)C)([O]=S(C)C)[O]=S(C)C
Title of publication	Novel octahedral tungsten sulfidocyanide cluster anion [W6S8(CN)6]6‒
Authors of publication	Jin, Song; DiSalvo, Francis J.
Journal of publication	Chemical Communications
Year of publication	2001
Journal issue	17
Pages of publication	1586 - 1587
a	26.497 ± 0.003 Å
b	26.497 ± 0.003 Å
c	12.1761 ± 0.0019 Å
α	90°
β	90°
γ	120°
Cell volume	7403.3 ± 1.5 Å³
Cell temperature	165 ± 2 K
Ambient diffraction temperature	165 ± 2 K
Number of distinct elements	7
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0314
Residual factor for significantly intense reflections	0.0249
Weighted residual factors for significantly intense reflections	0.0563
Weighted residual factors for all reflections included in the refinement	0.0576
Goodness-of-fit parameter for all reflections included in the refinement	1.572
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

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