Crystallography Open Database

Information card for entry 4112914

Preview

Coordinates	4112914.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Zn3(O)[C4H4O(COO)4](H2O)0.5
Formula	C8 H4 O10.5 Zn3
Calculated formula	C8 H4 O10.5 Zn3.02333
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	20.483 ± 0.001 Å
b	20.483 ± 0.001 Å
c	20.483 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	8593.7 ± 0.7 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	0.1732
Residual factor for significantly intense reflections	0.0766
Weighted residual factors for significantly intense reflections	0.1662
Weighted residual factors for all reflections included in the refinement	0.2086
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
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.	4112914.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112914.cif
65332	2012-09-05	cif/ Adding structures of 4112914 via cif-deposit CGI script.	4112914.cif