Crystallography Open Database

Information card for entry 4304783

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Coordinates	4304783.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Cyano vanadium edge-bridged-double-cubane
Chemical name	tetrakis(Tetrabutylammonium) bis(μ4-sulfido)-hexakis(μ3-sulfido)-tetracyano-bis(hydrogen tris(pyrazolyl)borato-N,N',N")-hexa-iron-di-vanadium acetonitrile solvate
Formula	C98 H182 B2 Fe6 N26 S8 V2
Calculated formula	C98 H182 B2 Fe6 N26 S8 V2
SMILES	C(#N)[Fe]12345[S]6[V]789%10%113([n]3cccn3[BH](n3ccc[n]73)n3ccc[n]83)[S]3[Fe]74%10(C#N)([S]19)S12[Fe]256%1137S34[Fe]5678(C#N)[S]9[V]%10%11%12%13%146([n]6cccn6[BH](n6ccc[n]%106)n6ccc[n]%116)[S]6[Fe]37%13(C#N)([S]5%12)[Fe]12489%146.C(#N)C.C(CC)C[N+](CCCC)(CCCC)CCCC.C([N+](CCCC)(CCCC)CCCC)CCC.C(#N)C.C(#N)C.[N+](CCCC)(CCCC)(CCCC)CCCC.C(#N)C.C(CCC)[N+](CCCC)(CCCC)CCCC.C(#N)C.C(#N)C
Title of publication	VFe3S4 Single and Double Cubane Clusters: Synthesis, Structures, and Dependence of Redox Potentials and Electron Distribution on Ligation and Heterometal
Authors of publication	Thomas A. Scott; R. H. Holm
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	3426 - 3432
a	18.617 ± 0.003 Å
b	16.165 ± 0.003 Å
c	23.299 ± 0.004 Å
α	90°
β	110.141 ± 0.002°
γ	90°
Cell volume	6583 ± 2 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.1945
Residual factor for significantly intense reflections	0.0866
Weighted residual factors for significantly intense reflections	0.1711
Weighted residual factors for all reflections included in the refinement	0.2168
Goodness-of-fit parameter for all reflections included in the refinement	0.993
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
179085 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/47.	4304783.cif
171491	2015-12-13	cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4.	4304783.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4304783.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4304783.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4304783.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4304783.cif
1163	2010-05-11	cif/4/: committing data from the Inorg-Chem-2008_01-12/ deposition.	4304783.cif