Crystallography Open Database

Information card for entry 7224547

Preview

Coordinates	7224547.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H12 N6 O4 Zn
Calculated formula	C18 H12 N6 O4 Zn
Title of publication	Two isomeric Zn(ii)-based metal‒organic frameworks constructed from a bifunctional triazolate‒carboxylate tecton exhibiting distinct gas sorption behaviors
Authors of publication	Chen, Di-Ming; Tian, Jia-Yue; Fang, Shao-Ming; Liu, Chun-Sen
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	14
Pages of publication	2579
a	17.342 ± 0.0003 Å
b	15.8773 ± 0.0002 Å
c	18.855 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	5191.61 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0535
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.1822
Weighted residual factors for all reflections included in the refinement	0.1884
Goodness-of-fit parameter for all reflections included in the refinement	1.122
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
181614 (current)	2016-04-05	cif/ Updating files of 7224547, 7224548 Original log message: Adding full bibliography for 7224547--7224548.cif.	7224547.cif
178031	2016-03-09	cif/ Adding structures of 7224547, 7224548 via cif-deposit CGI script.	7224547.cif