Crystallography Open Database

Information card for entry 4103241

Preview

Coordinates	4103241.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Zinc 1,3,5-Benzenetriphosphonatehydrate
Formula	C6 H3 O13 P3 Zn3
Calculated formula	C6 H3 O13 P3 Zn3
Title of publication	Facile Proton Conduction via Ordered Water Molecules in a Phosphonate Metal-Organic Framework
Authors of publication	Jared M. Taylor; Roger K. Mah; Igor L. Moudrakovski; Christopher I. Ratcliffe; Ramanathan Vaidhyanathan; George K. H. Shimizu
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	14055 - 14057
a	22.998 ± 0.0017 Å
b	8.563 ± 0.003 Å
c	16.146 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	3179.7 ± 1.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	64
Hermann-Mauguin space group symbol	C m c a
Hall space group symbol	-C 2ac 2
Residual factor for all reflections	0.0502
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.0926
Weighted residual factors for all reflections included in the refinement	0.0997
Goodness-of-fit parameter for all reflections included in the refinement	1.13
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
178778 (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 4/10/32.	4103241.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103241.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103241.cif
26200	2011-09-19	../uploads/cif-deposit/cod/cif Adding structures of 4103241 via cif-deposit CGI script.	4103241.cif