Crystallography Open Database

Information card for entry 1515146

Preview

Coordinates	1515146.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H3 N4 Ni0.1 O3.25 Zn
Calculated formula	C6 H3 N4 Ni0.09 O3.25 Zn0.91
Title of publication	Lattice-imposed geometry in metal‒organic frameworks: lacunary Zn4O clusters in MOF-5 serve as tripodal chelating ligands for Ni2+
Authors of publication	Brozek, Carl K.; Dincă, Mircea
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	6
Pages of publication	2110
a	25.838 ± 0.0016 Å
b	25.838 ± 0.0016 Å
c	25.838 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	17249.5 ± 1.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.1063
Residual factor for significantly intense reflections	0.0905
Weighted residual factors for significantly intense reflections	0.2759
Weighted residual factors for all reflections included in the refinement	0.3424
Goodness-of-fit parameter for all reflections included in the refinement	1.571
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1515146.cif
110881	2014-04-20	cif/ Adding structures of 1515146 via cif-deposit CGI script.	1515146.cif