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

Revision	Date	Message	Files
180235 (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 7/11/21.	7112141.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	7112141.cif
106743	2014-03-15	cod/ (saulius@kolibris) Adding last page numbers to entries 7112141 and 7112142.	7112141.cif
106742	2014-03-15	cod/ (saulius@kolibris) Adding two structures from the supplementary data of the DOI: 10.1039/B104161B paper. Since an existing entry, 2000030.cif, contained structure apparently from the same paper, but with slightly different coordinates, the data were deposited anew and the entry 2000030 marked to be a duplicate of 7112141.	7112141.cif