Crystallography Open Database

Information card for entry 1552197

Preview

Coordinates	1552197.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H20 Ag Cl N8 O4
Calculated formula	C26 H20 Ag Cl N8 O4
SMILES	c12ccccc1nc1c(Cn3nc(cc3)c3[n]([Ag][n]4n(C1)ccc4c1ccccn1)cccc3)n2.O=Cl(=O)(=O)[O-]
Title of publication	Benchmark selectivity p-xylene separation by a non-porous molecular solid through liquid or vapor extraction
Authors of publication	Sun, Na; Wang, Shi-Qiang; Zou, Ruqiang; Cui, Wen-Gang; Zhang, Anqi; Zhang, Tianzhen; Li, Qi; Zhuang, Zhan-Zhong; Zhang, Ying-Hui; Xu, Jialiang; Zaworotko, Michael J.; Bu, Xian-He
Journal of publication	Chemical Science
Year of publication	2019
a	27.078 ± 0.005 Å
b	12.193 ± 0.002 Å
c	16.998 ± 0.003 Å
α	90°
β	110.78 ± 0.03°
γ	90°
Cell volume	5247 ± 1.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.1878
Residual factor for significantly intense reflections	0.0815
Weighted residual factors for significantly intense reflections	0.0951
Weighted residual factors for all reflections included in the refinement	0.1162
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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
217513 (current)	2019-08-14	cif/ Adding structures of 1552197, 1552198, 1552199, 1552200 via cif-deposit CGI script.	1552197.cif