Crystallography Open Database

Information card for entry 4315649

Preview

Coordinates	4315649.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H30 S6 V
Calculated formula	C42 H30 S6 V
SMILES	C1(S[V]23(SC=1c1ccccc1)(SC(c1ccccc1)=C(S3)c1ccccc1)SC(=C(S2)c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Six-Membered Electron Transfer Series [V(dithiolene)3]z (z= 1+, 0, 1-, 2-, 3-, 4-). An X-ray Absorption Spectroscopic and Density Functional Theoretical Study
Authors of publication	Stephen Sproules; Thomas Weyhermüller; Serena DeBeer; Karl Wieghardt
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	5241 - 5261
a	19.1064 ± 0.0006 Å
b	11.253 ± 0.0004 Å
c	17.9293 ± 0.0006 Å
α	90°
β	107.282 ± 0.003°
γ	90°
Cell volume	3680.8 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0662
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.0911
Weighted residual factors for all reflections included in the refinement	0.1009
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
179236 (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 4/31/56.	4315649.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4315649.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4315649.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' ) &	4315649.cif
8805	2011-02-08	../uploads/cif-deposit/cod/cif Adding structures of 4315649 via cif-deposit CGI script.	4315649.cif