Crystallography Open Database

Information card for entry 4349918

Preview

Coordinates	4349918.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H12 Cu2 O10 S2
Calculated formula	C22 H12 Cu2 O10 S2
Title of publication	Two NbO-type MOFs based on linear and zigzag diisophthalate ligands: exploring the effect of ligand-originated MOF isomerization on gas adsorption properties
Authors of publication	Wang, Yao; He, Minghui; Gao, Xiaoxia; Zhang, Yingying; Zhong, Haoyan; Long, Piao; Wang, Xia; He, Yabing
Journal of publication	Inorganic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	11
Pages of publication	2811
a	18.4854 ± 0.0003 Å
b	18.4854 ± 0.0003 Å
c	44.3369 ± 0.001 Å
α	90°
β	90°
γ	120°
Cell volume	13120.6 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	166
Hermann-Mauguin space group symbol	R -3 m :H
Hall space group symbol	-R 3 2"
Residual factor for all reflections	0.0737
Residual factor for significantly intense reflections	0.0698
Weighted residual factors for significantly intense reflections	0.2844
Weighted residual factors for all reflections included in the refinement	0.2959
Goodness-of-fit parameter for all reflections included in the refinement	1.393
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
236945 (current)	2019-11-24	cif/ Adding structures of 4349917, 4349918 via cif-deposit CGI script.	4349918.cif