Crystallography Open Database

Information card for entry 1552200

Preview

Coordinates	1552200.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H60 Ag2 Cl2 N16 O8
Calculated formula	C68 H60 Ag2 Cl2 N16 O8
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	13.9995 ± 0.0001 Å
b	23.1335 ± 0.0003 Å
c	20.7862 ± 0.0002 Å
α	90°
β	97.723 ± 0.001°
γ	90°
Cell volume	6670.7 ± 0.12 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	6
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	0.0785
Residual factor for significantly intense reflections	0.075
Weighted residual factors for significantly intense reflections	0.2077
Weighted residual factors for all reflections included in the refinement	0.2104
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation probe	x-ray
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
217513 (current)	2019-08-14	cif/ Adding structures of 1552197, 1552198, 1552199, 1552200 via cif-deposit CGI script.	1552200.cif