Crystallography Open Database

Information card for entry 4116988

Preview

Coordinates	4116988.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H14 N O2 S2 V
Calculated formula	C11 H14 N O2 S2 V
Title of publication	Oxidation of a Vanadium(V)-Dithiolate Complex to a Vanadium(V)-η2,η2-Disulfenate Complex
Authors of publication	Charles R. Cornman; Thad C. Stauffer; Paul D. Boyle
Journal of publication	Journal of the American Chemical Society
Year of publication	1997
Journal volume	119
Pages of publication	5986 - 5987
a	6.798 ± 0.002 Å
b	7.137 ± 0.002 Å
c	14.73 ± 0.004 Å
α	90.85 ± 0.03°
β	100.93 ± 0.02°
γ	115.05 ± 0.03°
Cell volume	632 ± 0.4 Å³
Cell temperature	148 K
Ambient diffraction temperature	148 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.035
Residual factor for significantly intense reflections	0.035
Weighted residual factors for all reflections	0.044
Weighted residual factors for significantly intense reflections	0.044
Goodness-of-fit parameter for significantly intense reflections	1.24
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MolybdenumKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4116988.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4116988.cif
132129	2015-02-20	cod/ (robertas@burundukas) Changed 'Insert the chemical name here' placeholders into '?': codsql 'select file, chemname from data where chemname like "%name%here%" ' -NB \ \| awk '{print $1}' \ \| codid2file \ \| xargs perl -0777 -i -pe \ 's/ \b (?i:_chemical_name_systematic) \b \K (?: \s (?!\n) )* \n ; \s* ( \? \s* .Insert\ the\ chemical\ name\ here\. \| insert\ name\ here \| name\ here \| Insert\ the\ systematic\ name\ here \| systematic\ name\ to\ be\ included\ here ) \s+ (?<= \n ) ; (?= \n ) / ?/ixms'	4116988.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4116988.cif
73213	2013-02-14	cif/ Adding structures of 4116988 via cif-deposit CGI script.	4116988.cif