Crystallography Open Database

Information card for entry 4349917

Preview

Coordinates	4349917.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H42 Cu6 O30 S6
Calculated formula	C66 H36 Cu6 O30 S6
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	32.1419 ± 0.0009 Å
b	18.5746 ± 0.0002 Å
c	28.3151 ± 0.0006 Å
α	90°
β	112.511 ± 0.003°
γ	90°
Cell volume	15616.7 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1113
Residual factor for significantly intense reflections	0.1017
Weighted residual factors for significantly intense reflections	0.2934
Weighted residual factors for all reflections included in the refinement	0.3042
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
236945 (current)	2019-11-24	cif/ Adding structures of 4349917, 4349918 via cif-deposit CGI script.	4349917.cif