Crystallography Open Database

Information card for entry 7216439

Preview

Coordinates	7216439.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H12.6 N2 O11.3 Zr
Calculated formula	C14 H10 N2 O11.259 Zr
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	23.7011 ± 0.0007 Å
b	12.1758 ± 0.0003 Å
c	14.3519 ± 0.0006 Å
α	90°
β	105.526 ± 0.002°
γ	90°
Cell volume	3990.5 ± 0.2 Å³
Cell temperature	173 ± 0.2 K
Ambient diffraction temperature	173 ± 0.2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0696
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.1534
Weighted residual factors for all reflections included in the refinement	0.1602
Goodness-of-fit parameter for all reflections included in the refinement	1.454
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.	7216439.cif
116049	2014-06-06	cif/ Adding structures of 7216439, 7216440, 7216441 via cif-deposit CGI script.	7216439.cif