Crystallography Open Database

Information card for entry 4514203

Preview

Coordinates	4514203.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H91 Cu6 N13 O42
Calculated formula	C59 H36 Cu6 N9 O31
Title of publication	Two Analogous Polyhedron-Based MOFs with High Density of Lewis Basic Sites and Open Metal Sites: Significant CO2 Capture and Gas Selectivity Performance.
Authors of publication	Liu, Bing; Yao, Shuo; Liu, Xinyao; Li, Xu; Krishna, Rajamani; Li, Guanghua; Huo, Qisheng; Liu, Yunling
Journal of publication	ACS applied materials & interfaces
Year of publication	2017
Journal volume	9
Journal issue	38
Pages of publication	32820 - 32828
a	27.199 ± 0.004 Å
b	27.199 ± 0.004 Å
c	39.14 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	28955 ± 8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	128
Hermann-Mauguin space group symbol	P 4/m n c
Hall space group symbol	-P 4 2n
Residual factor for all reflections	0.0687
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.1572
Weighted residual factors for all reflections included in the refinement	0.1668
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
201742 (current)	2017-10-05	cif/ Updating files of 4514203, 4514204 Original log message: Adding full bibliography for 4514203--4514204.cif.	4514203.cif
201111	2017-09-22	cif/ Adding structures of 4514203 via cif-deposit CGI script.	4514203.cif