Crystallography Open Database

Information card for entry 4317530

Preview

Coordinates	4317530.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	VO(3-MeOsalen).H2O
Chemical name	[N,N'-bis(3-methoxysalicylidene)ethane-1,2-diaminato]monoaqua oxovanadium(IV)
Formula	C19 H20 Cl2 N2 O6 V
Calculated formula	C19 H20 Cl2 N2 O6 V
SMILES	[V]123([N](=Cc4c(O2)c(OC)ccc4)CC[N]1=Cc1cccc(OC)c1O3)(=O)=O.ClCCl
Title of publication	Donor Properties of the Vanadyl Ion: Reactions of Vanadyl Salicylaldimine β-Ketimine and Acetylacetonato Complexes with Groups 14 and 15 Lewis Acids
Authors of publication	B. Cashin; D. Cunningham; P. Daly; P. McArdle; M. Munroe; N. Ní Chonchubhair
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	773 - 782
a	13.8025 ± 0.0018 Å
b	10.505 ± 0.0015 Å
c	15.21 ± 0.002 Å
α	90 ± 0.012°
β	97.246 ± 0.011°
γ	90 ± 0.011°
Cell volume	2187.8 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.1255
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1208
Weighted residual factors for all reflections included in the refinement	0.14
Goodness-of-fit parameter for all reflections included in the refinement	0.929
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
288183 (current)	2023-12-08	cod/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data names replacement file from cod-tools revision 9827. This change affected only the misspelt variants of the '_atom_site_symmetry_multiplicity' data name.	4317530.cif
179255	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 4/31/75.	4317530.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4317530.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4317530.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' ) &	4317530.cif
13805	2011-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4317530 via cif-deposit CGI script.	4317530.cif