Crystallography Open Database

Information card for entry 4306965

Preview

Coordinates	4306965.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[V4(H2O)8(m-OOCCF3)4(m-OH)4]Cl4 (1)
Formula	C8 H35 Cl4 F12 O27.5 V4
Calculated formula	C8 H20 Cl4 F12 O20 V4
SMILES	FC(C1=[O][V]23([OH][V]4([OH][V]5([OH][V]([OH]2)(O1)([O]=C(C(F)(F)F)O5)([OH2])[OH2])(OC(C(F)(F)F)=[O]4)([OH2])[OH2])([O]=C(C(F)(F)F)O3)([OH2])[OH2])([OH2])[OH2])(F)F.[Cl-].[Cl-].[Cl-].[Cl-]
Title of publication	Structural and Spectroscopic Evidence for the Formation of Trinuclear and Tetranuclear Vanadium(III)/Carboxylate Complexes of Acetate and Related Derivatives in Aqueous Solution
Authors of publication	Riya Mukherjee; Brenda A. Dougan; Fiona H. Fry; Scott D. Bunge; Christopher J. Ziegler; Nicola E. Brasch
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	1575 - 1585
a	11.8284 ± 0.001 Å
b	26.167 ± 0.002 Å
c	18.98 ± 0.0012 Å
α	90°
β	127.331 ± 0.004°
γ	90°
Cell volume	4671.1 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0865
Residual factor for significantly intense reflections	0.0654
Weighted residual factors for significantly intense reflections	0.1349
Weighted residual factors for all reflections included in the refinement	0.1425
Goodness-of-fit parameter for all reflections included in the refinement	1.098
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
179107 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/69.	4306965.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4306965.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4306965.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4306965.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4306965.cif