Crystallography Open Database

Information card for entry 4319968

4319967 << 4319968 >> 4319969

Preview

Coordinates	4319968.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H12 K2 O18 V2
Calculated formula	C8 H12 K2 O18 V2
SMILES	[K+].O.[V]123(=O)(OO1)OC(=O)[C@@H](CC(=O)O)[O]2[V]12(OC(=O)[C@H](CC(=O)O)[O]31)(=O)OO2.[K+].O
Title of publication	pH-Dependent Investigations of Vanadium(V)-Peroxo-Malate Complexes from Aqueous Solutions. In Search of Biologically Relevant Vanadium(V)-Peroxo Species
Authors of publication	M. Kaliva; T. Giannadaki; A. Salifoglou; C. P. Raptopoulou; A. Terzis; V. Tangoulis
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	3711 - 3718
a	9.123 ± 0.008 Å
b	9.439 ± 0.008 Å
c	10.64 ± 0.009 Å
α	90°
β	104.58 ± 0.03°
γ	90°
Cell volume	886.7 ± 1.3 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0302
Residual factor for significantly intense reflections	0.028
Weighted residual factors for all reflections	0.0768
Weighted residual factors for significantly intense reflections	0.0752
Goodness-of-fit parameter for all reflections	1.096
Goodness-of-fit parameter for significantly intense reflections	1.115
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
179279 (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 4/31/99.	4319968.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.	4319968.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319968.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319968.cif
16773	2011-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4319968 via cif-deposit CGI script.	4319968.cif