Crystallography Open Database

Information card for entry 4109980

Preview

Coordinates	4109980.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H111 N3 O20 W5 Zr
Calculated formula	C51.38 H108 N3.69 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	15.857 ± 0.003 Å
b	23.723 ± 0.005 Å
c	18.663 ± 0.004 Å
α	90°
β	90.33 ± 0.03°
γ	90°
Cell volume	7020 ± 2 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 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	0.0526
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.074
Weighted residual factors for all reflections included in the refinement	0.0847
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178845 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/99.	4109980.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109980.cif
58759	2012-05-30	cif/ Adding structures of 4109980 via cif-deposit CGI script.	4109980.cif