Crystallography Open Database

Information card for entry 4512072

4512071 << 4512072 >> 4512073

Preview

Coordinates	4512072.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	UiO-66
Chemical name	Zr(IV) terephthalate metal-organic framework
Formula	C34.94 H17.47 O61.74 Zr6
Calculated formula	C34.896 H17.448 O61.68 Zr6
Title of publication	Detailed Structure Analysis of Atomic Positions and Defects in Zirconium Metal‒Organic Frameworks
Authors of publication	Øien, Sigurd; Wragg, David; Reinsch, Helge; Svelle, Stian; Bordiga, Silvia; Lamberti, Carlo; Lillerud, Karl Petter
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	11
Pages of publication	5370
a	20.7465 ± 0.0002 Å
b	20.7465 ± 0.0002 Å
c	20.7465 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	8929.65 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	225
Hermann-Mauguin space group symbol	F m -3 m
Hall space group symbol	-F 4 2 3
Residual factor for all reflections	0.0244
Residual factor for significantly intense reflections	0.0233
Weighted residual factors for significantly intense reflections	0.071
Weighted residual factors for all reflections included in the refinement	0.0714
Goodness-of-fit parameter for all reflections included in the refinement	1.113
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.76 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179667 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/20.	4512072.cif
126822	2014-11-11	cif/ Updating files of 4512072, 4512073, 4512074 Original log message: Adding full bibliography for 4512072--4512074.cif.	4512072.cif
124959	2014-10-07	cif/ Adding structures of 4512072 via cif-deposit CGI script.	4512072.cif