Crystallography Open Database

Information card for entry 7216441

Preview

Coordinates	7216441.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H18 N2 O11 Zr
Calculated formula	C17 H18 N2 O11 Zr
SMILES	[Zr]1234(OC(=O)c5[n]3c(ccc5)C(=O)O1)(OC(=O)c1[n]4c(ccc1)C(=O)O2)([OH]C)[OH]C.OC
Title of publication	A molecular porous zirconium‒organic material exhibiting highly selective CO2 adsorption, high thermal stability, reversible hydration, facile ligand exchange and exclusive dimerization of phenylacetylene
Authors of publication	Lee, Nam Hee; Lee, Dong Woo; Yeo, Hakmin; Kwak, Kyungwon; Chun, Hyang Sook; Ok, Kang Min
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	25
Pages of publication	5619
a	9.6801 ± 0.0002 Å
b	18.9975 ± 0.0003 Å
c	21.3644 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	3928.86 ± 0.12 Å³
Cell temperature	173 ± 0.2 K
Ambient diffraction temperature	173 ± 0.2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.057
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0664
Weighted residual factors for all reflections included in the refinement	0.0733
Goodness-of-fit parameter for all reflections included in the refinement	0.913
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
180495 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/64.	7216441.cif
116049	2014-06-06	cif/ Adding structures of 7216439, 7216440, 7216441 via cif-deposit CGI script.	7216441.cif