Crystallography Open Database

Information card for entry 7230579

Preview

Coordinates	7230579.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	NU1000
Formula	C88 H44 O32 Zr6
Calculated formula	C88 H44 O32 Zr6
Title of publication	Revisiting the structural homogeneity of NU-1000, a Zr-based metal‒organic framework
Authors of publication	Islamoglu, Timur; Otake, Ken-ichi; Li, Peng; Buru, Cassandra T.; Peters, Aaron W.; Akpinar, Isil; Garibay, Sergio J.; Farha, Omar K.
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	39
Pages of publication	5913
a	39.2679 ± 0.0014 Å
b	39.2679 ± 0.0014 Å
c	16.5666 ± 0.0007 Å
α	90°
β	90°
γ	120°
Cell volume	22122.8 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	191
Hermann-Mauguin space group symbol	P 6/m m m
Hall space group symbol	-P 6 2
Residual factor for all reflections	0.0722
Residual factor for significantly intense reflections	0.0616
Weighted residual factors for significantly intense reflections	0.1614
Weighted residual factors for all reflections included in the refinement	0.1715
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
228980 (current)	2019-11-17	cif/ Updating files of 7230579 Original log message: Adding full bibliography for 7230579.cif.	7230579.cif
207656	2018-05-04	cif/ Adding structures of 7230579 via cif-deposit CGI script.	7230579.cif