Crystallography Open Database

Information card for entry 4109977

Preview

Coordinates	4109977.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H115 N3 O19 W5 Zr
Calculated formula	C55 H115 N3 O19 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	23.8193 ± 0.0011 Å
b	17.1071 ± 0.0008 Å
c	17.2814 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	7041.8 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.1098
Residual factor for significantly intense reflections	0.0995
Weighted residual factors for significantly intense reflections	0.2147
Weighted residual factors for all reflections included in the refinement	0.2178
Goodness-of-fit parameter for all reflections included in the refinement	1.344
Diffraction radiation wavelength	0.6934 Å
Diffraction radiation type	synchrotron
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.	4109977.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109977.cif
58756	2012-05-30	cif/ Adding structures of 4109977 via cif-deposit CGI script.	4109977.cif