Crystallography Open Database

Information card for entry 7116112

Preview

Coordinates	7116112.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H34 Cu3 N4 O20
Calculated formula	C36 H34 Cu3 N4 O20
Title of publication	A 3D MOF showing unprecedented solvent-induced single-crystal-to-single-crystal transformation and excellent CO2 adsorption selectivity at room temperature
Authors of publication	Tao Qin; Jun Gong; Junhan Ma; Xin Wang; Yonghua Wang; Yan Xu; Xuan Shen; Dunru Zhu
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	15886
a	15.348 ± 0.002 Å
b	32.866 ± 0.004 Å
c	10.1122 ± 0.0013 Å
α	90°
β	106.642 ± 0.002°
γ	90°
Cell volume	4887.2 ± 1.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0889
Residual factor for significantly intense reflections	0.0713
Weighted residual factors for significantly intense reflections	0.1827
Weighted residual factors for all reflections included in the refinement	0.1914
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
180275 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/61.	7116112.cif
129077	2014-12-26	cif/ Adding structures of 7116109, 7116110, 7116111, 7116112, 7116113, 7116114, 7116115, 7116116, 7116117, 7116118 via cif-deposit CGI script.	7116112.cif