Crystallography Open Database

Information card for entry 4313222

Preview

Coordinates	4313222.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H14 N5 O5 S2 V
Calculated formula	C13 H14 N5 O5 S2 V
SMILES	[V]12(SC(SC)=N[N]2=Cc2c(O1)ccc(N(=O)=O)c2)(=O)=O.[nH]1c(c[nH+]c1)C
Title of publication	Oxovanadium(IV) and -(V) Complexes of Dithiocarbazate-Based Tridentate Schiff Base Ligands: Syntheses, Structure, and Photochemical Reactivity of Compounds Involving Imidazole Derivatives as Coligands
Authors of publication	Satyabrata Samanta; Dipesh Ghosh; Suman Mukhopadhyay; Akira Endo; Timothy J. R. Weakley; Muktimoy Chaudhury
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	1508 - 1517
a	22.401 ± 0.004 Å
b	12.649 ± 0.003 Å
c	13.835 ± 0.009 Å
α	90°
β	115.48 ± 0.04°
γ	90°
Cell volume	3539 ± 3 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	6
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	0.063
Residual factor for significantly intense reflections	0.041
Weighted residual factors for all reflections	0.085
Weighted residual factors for all reflections included in the refinement	0.042
Goodness-of-fit parameter for all reflections	1.45
Goodness-of-fit parameter for all reflections included in the refinement	1.54
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
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.	4313222.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 {}'	4313222.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4313222.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4313222.cif
6291	2011-01-11	../uploads/cif-deposit/cod/cif Adding structures of 4313222 via cif-deposit CGI script.	4313222.cif