Crystallography Open Database

Information card for entry 1512905

Preview

Coordinates	1512905.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(2) Zr4(O)2(OFc)2(OPri)10
Formula	C32 H72 O16 Zr4
Calculated formula	C32 H72 O16 Zr4
SMILES	[Zr]123([O]45[Zr]6([O]2C(C)C)([O]=CO1)(O[Zr]15([O]3C(C)C)([O]([Zr]4([O]6C(C)C)([O]=CO1)(OC(C)C)OC(C)C)C(C)C)OC(C)C)OC(C)C)(OC(C)C)OC(C)C
Title of publication	Structurally characterized carboxylic acid modified zirconium alkoxides for the production of zirconium oxide thin films
Authors of publication	Timothy J. Boyle; Leigh Anna M. Ottley; Mark A. Rodriguez
Journal of publication	Polyhedron
Year of publication	2005
Journal volume	24
Journal issue	13
Pages of publication	1727 - 1738
a	13.44 ± 0.002 Å
b	13.442 ± 0.002 Å
c	14.26 ± 0.002 Å
α	107.272 ± 0.002°
β	97.817 ± 0.002°
γ	96.66 ± 0.002°
Cell volume	2403.7 ± 0.6 Å³
Cell temperature	168 ± 2 K
Ambient diffraction temperature	168 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0777
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.1234
Weighted residual factors for all reflections included in the refinement	0.1422
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1512905.cif
91065	2013-12-06	cif/ Adding structures of 1512905, 1512906, 1512907, 1512908, 1512909, 1512910, 1512911, 1512912, 1512913, 1512914 via cif-deposit CGI script.	1512905.cif