Crystallography Open Database

Information card for entry 1558325

Preview

Coordinates	1558325.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	sql-1,3-Co-NCS.2PX
Formula	C40 H36 Co N10 S2
Calculated formula	C40 H36 Co N10 S2
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	24.8225 ± 0.0012 Å
b	11.4779 ± 0.0005 Å
c	14.301 ± 0.0007 Å
α	90°
β	100.423 ± 0.003°
γ	90°
Cell volume	4007.3 ± 0.3 Å³
Cell temperature	301 ± 2 K
Ambient diffraction temperature	301 K
Number of distinct elements	5
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	0.0819
Residual factor for significantly intense reflections	0.0562
Weighted residual factors for significantly intense reflections	0.1318
Weighted residual factors for all reflections included in the refinement	0.1458
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
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.	1558325.cif