Crystallography Open Database

Information card for entry 4112915

Preview

Coordinates	4112915.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	{[Zn3(O)0.12[C4H4O(COO)4](OH)1.76(H2O)1.33} x [Zn(OH)2(H2O)4]0.06 x (~2.5H2O)
Formula	C8 H4 O15.06 Zn3.01
Calculated formula	C8 H4 O15.0467 Zn3.01217
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	20.713 ± 0.001 Å
b	20.713 ± 0.001 Å
c	20.713 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	8886.5 ± 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	0.1268
Residual factor for significantly intense reflections	0.0595
Weighted residual factors for significantly intense reflections	0.1352
Weighted residual factors for all reflections included in the refinement	0.1636
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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.	4112915.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112915.cif
65333	2012-09-05	cif/ Adding structures of 4112915 via cif-deposit CGI script.	4112915.cif