Crystallography Open Database

Information card for entry 4347732

Preview

Coordinates	4347732.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H11 N3 O4 Zn
Calculated formula	C17 H11 N3 O4 Zn
Title of publication	Bis(carboxyphenyl)-1,2,4-triazole Based Metal-Organic Frameworks: Impact of Metal Ion Substitution on Adsorption Performance.
Authors of publication	Kobalz, K.; Kobalz, M.; Möllmer, J; Junghans, U.; Lange, M.; Bergmann, J.; Dietrich, S.; Wecks, M.; Gläser, R; Krautscheid, H.
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	14
Pages of publication	6938 - 6948
a	10.8378 ± 0.0007 Å
b	13.1095 ± 0.0015 Å
c	22.4628 ± 0.0018 Å
α	90°
β	112.06 ± 0.006°
γ	90°
Cell volume	2957.8 ± 0.5 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0717
Residual factor for significantly intense reflections	0.0611
Weighted residual factors for significantly intense reflections	0.1438
Weighted residual factors for all reflections included in the refinement	0.1477
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
232474 (current)	2019-11-23	cif/ Adding structures of 4347732 via cif-deposit CGI script.	4347732.cif