Crystallography Open Database

Information card for entry 4002819

Preview

Coordinates	4002819.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H98 Ba2 Cl4 N60 O40.5
Calculated formula	C90 H98 Ba2 Cl4 N60 O40.5
Title of publication	Cucurbit[10]uril-Based Smart Supramolecular Organic Frameworks in Selective Isolation of Metal Cations
Authors of publication	Yao, Yu-Qing; Zhang, Ying-Jie; Huang, Chao; Zhu, Qian-Jiang; Tao, Zhu; Ni, Xin-Long; Wei, Gang
Journal of publication	Chemistry of Materials
Year of publication	2017
Journal volume	29
Journal issue	13
Pages of publication	5468
a	20.918 ± 0.004 Å
b	21.165 ± 0.004 Å
c	23.176 ± 0.005 Å
α	71.16 ± 0.03°
β	67.42 ± 0.03°
γ	75.08 ± 0.03°
Cell volume	8861 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1981
Residual factor for significantly intense reflections	0.1638
Weighted residual factors for significantly intense reflections	0.424
Weighted residual factors for all reflections included in the refinement	0.4507
Goodness-of-fit parameter for all reflections included in the refinement	1.158
Diffraction radiation wavelength	0.71081 Å
Diffraction radiation type	silicondoublecrystalmonochromatedsynchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
199569 (current)	2017-08-05	cif/ Updating files of 4002818, 4002819, 4002820 Original log message: Adding full bibliography for 4002818--4002820.cif.	4002819.cif
198092	2017-06-23	cif/ Adding structures of 4002819 via cif-deposit CGI script.	4002819.cif