Crystallography Open Database

Information card for entry 4112908

Preview

Coordinates	4112908.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	{[Zn3[C4H4O(COO)4](OH)2(H2O)1.33} x [Zn(OH)2(H2O)4]0.06 x (~3H2O)
Formula	C8 H6 O15.67 Zn3.06
Calculated formula	C8 H6 O15.6667 Zn3.06017
Title of publication	Reversible Repositioning of Zinc Atoms within Single Crystals of a Zinc Polycarboxylate with an Open-Framework Structure
Authors of publication	Kenneth Hanson; Nathalie Calin; Daniel Bugaris; Michael Scancella; Slavi C. Sevov
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	10502 - 10503
a	20.7929 ± 0.0003 Å
b	20.7929 ± 0.0003 Å
c	20.7929 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	8989.7 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	205
Hermann-Mauguin space group symbol	P a -3
Hall space group symbol	-P 2ac 2ab 3
Residual factor for all reflections	0.0315
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0954
Weighted residual factors for all reflections included in the refinement	0.0963
Goodness-of-fit parameter for all reflections included in the refinement	1.113
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
178900 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/29.	4112908.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112908.cif
65326	2012-09-05	cif/ Adding structures of 4112908 via cif-deposit CGI script.	4112908.cif