Crystallography Open Database

Information card for entry 1558321

Preview

Coordinates	1558321.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H72 Co2 N28 S4
Calculated formula	C84 H72 Co2 N28 S4
Title of publication	Crystal engineering of a rectangular sql coordination network to enable xylenes selectivity over ethylbenzene
Authors of publication	Zaworotko, Michael; Kumar, Naveen; Chang, Ze; Yu, Mei-Hui; Kumar, Amrit; O’Nolan, Daniel; Bu, Xian-He; Patyk-Kaźmierczak, Ewa; Bezrukov, Andrey A.; Mukherjee, Soumya; Wang, Shi-Qiang
Journal of publication	Chemical Science
Year of publication	2020
a	13.6994 ± 0.0005 Å
b	20.4799 ± 0.0007 Å
c	21.1055 ± 0.0007 Å
α	78.892 ± 0.002°
β	73.265 ± 0.002°
γ	79.327 ± 0.002°
Cell volume	5511.1 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150.01 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2223
Residual factor for significantly intense reflections	0.1356
Weighted residual factors for significantly intense reflections	0.3066
Weighted residual factors for all reflections included in the refinement	0.3684
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
253188 (current)	2020-06-17	cif/ Adding structures of 1558320, 1558321, 1558322, 1558323, 1558324, 1558325 via cif-deposit CGI script.	1558321.cif