Crystallography Open Database

Information card for entry 7059179

Preview

Coordinates	7059179.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H9 N3 O8 Zn2
Calculated formula	C11 H5 N3 O8 Zn2
Title of publication	Combined experimental and computational studies on preferential CO2 adsorption over a zinc-based porous framework solid
Authors of publication	Saha, Debraj; Gayen, Saikat; Maity, Tanmoy; Frontera, Antonio; Ortega-Castro, Joaquín; Leus, Karen; Wang, Guangbo; Van Der Voort, Pascal; Brandão, Paula; Koner, Subratanath
Journal of publication	New Journal of Chemistry
Year of publication	2020
Journal volume	44
Journal issue	5
Pages of publication	1806 - 1816
a	22.8941 ± 0.0017 Å
b	11.221 ± 0.0007 Å
c	16.7025 ± 0.0011 Å
α	90°
β	127.37 ± 0.003°
γ	90°
Cell volume	3410 ± 0.4 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 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	0.0895
Residual factor for significantly intense reflections	0.0632
Weighted residual factors for significantly intense reflections	0.1849
Weighted residual factors for all reflections included in the refinement	0.1962
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
257710 (current)	2020-10-06	cif/ Updating files of 7059179 Original log message: Adding full bibliography for 7059179.cif.	7059179.cif
247779	2020-02-04	cif/ Updating files of 7059179 Original log message: Adding full bibliography for 7059179.cif.	7059179.cif
245475	2019-12-21	cif/ Adding structures of 7059179 via cif-deposit CGI script.	7059179.cif