Crystallography Open Database

Information card for entry 4109974

Preview

Coordinates	4109974.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C98 H221 N7 O38 W10 Zr2
Calculated formula	C98 H216 N7 O38 W10 Zr2
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	42.705 ± 0.009 Å
b	16.063 ± 0.004 Å
c	24.531 ± 0.01 Å
α	90°
β	123.664 ± 0.014°
γ	90°
Cell volume	14006 ± 8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0966
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.1258
Weighted residual factors for all reflections included in the refinement	0.1622
Goodness-of-fit parameter for all reflections included in the refinement	1.119
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.	4109974.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109974.cif
58753	2012-05-30	cif/ Adding structures of 4109974 via cif-deposit CGI script.	4109974.cif