Crystallography Open Database

Information card for entry 4319088

4319087 << 4319088 >> 4319089

Preview

Coordinates	4319088.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	bis-triethyl ammonium salt of oxovanadium(IV) bis-benzenedithiolate
Formula	C24 H40 N2 O S4 V
Calculated formula	C24 H40 N2 O S4 V
SMILES	c12c(cccc1)S[V]1(S2)(=O)Sc2c(cccc2)S1.C(C)[NH+](CC)CC.C(C)[NH+](CC)CC
Title of publication	New Oxovanadium Bis(1,2-dithiolate) Compounds That Mimic the Hydrogen-Bonding Interactions at the Active Sites of Mononuclear Molybdenum Enzymes
Authors of publication	J. Jon A. Cooney; Michael D. Carducci; Anne E. McElhaney; Hugh D. Selby; John H. Enemark
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	7086 - 7093
a	26.3233 ± 0.0019 Å
b	26.9947 ± 0.0019 Å
c	7.9574 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	5654.4 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.1073
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.0977
Weighted residual factors for all reflections included in the refinement	0.1117
Goodness-of-fit parameter for all reflections included in the refinement	0.864
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
179270 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/90.	4319088.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319088.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319088.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' ) &	4319088.cif
15818	2011-03-17	../uploads/cif-deposit/cod/cif Adding structures of 4319088 via cif-deposit CGI script.	4319088.cif