Crystallography Open Database

Information card for entry 7040037

Preview

Coordinates	7040037.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H13 Cu2 N3 O10
Calculated formula	C20 H13 Cu2 N3 O10
Title of publication	An aminopyrimidine-functionalized cage-based metal-organic framework exhibiting highly selective adsorption of C2H2 and CO2 over CH4.
Authors of publication	Jiao, Jingjing; Dou, Li; Liu, Huimin; Chen, Fengli; Bai, Dongjie; Feng, Yunlong; Xiong, Shunshun; Chen, De-Li; He, Yabing
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	34
Pages of publication	13373 - 13382
a	18.5653 ± 0.0006 Å
b	18.5653 ± 0.0006 Å
c	23.9636 ± 0.0011 Å
α	90°
β	90°
γ	120°
Cell volume	7153 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	194
Hermann-Mauguin space group symbol	P 63/m m c
Hall space group symbol	-P 6c 2c
Residual factor for all reflections	0.1025
Residual factor for significantly intense reflections	0.0777
Weighted residual factors for significantly intense reflections	0.1628
Weighted residual factors for all reflections included in the refinement	0.1773
Goodness-of-fit parameter for all reflections included in the refinement	1.168
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
186394 (current)	2016-09-10	cif/ Updating files of 7040037 Original log message: Adding full bibliography for 7040037.cif.	7040037.cif
184659	2016-07-26	cif/ Adding structures of 7040037 via cif-deposit CGI script.	7040037.cif