Crystallography Open Database

Information card for entry 4109978

Preview

Coordinates	4109978.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H114.5 N3.5 O20 W5 Zr
Calculated formula	C56 H113 N3.5 O20 W5 Zr
Title of publication	Synthesis and Reactivity of the Methoxozirconium Pentatungstate (nBu4N)6[{(μ-MeO)ZrW5O18}2]: Insights into Proton-Transfer Reactions, Solution Dynamics, and Assembly of {ZrW5O18}2- Building Blocks
Authors of publication	R. John Errington; Sagar S. Petkar; Paul S. Middleton; William McFarlane; William Clegg; Robert A. Coxall; Ross W. Harrington
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	12181 - 12196
a	24.7085 ± 0.0009 Å
b	36.0065 ± 0.0012 Å
c	33.1734 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	29513.3 ± 1.8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0645
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.1174
Weighted residual factors for all reflections included in the refinement	0.127
Goodness-of-fit parameter for all reflections included in the refinement	1.275
Diffraction radiation wavelength	0.69 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
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.	4109978.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109978.cif
58757	2012-05-30	cif/ Adding structures of 4109978 via cif-deposit CGI script.	4109978.cif