Crystallography Open Database

Information card for entry 1558320

Preview

Coordinates	1558320.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	sql-1,3-Co-NCS
Formula	C24 H16 Co N10 S2
Calculated formula	C24 H16 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	10.1578 ± 0.0019 Å
b	11.4859 ± 0.0018 Å
c	14.985 ± 0.003 Å
α	90°
β	106.365 ± 0.017°
γ	90°
Cell volume	1677.5 ± 0.5 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300.15 K
Number of distinct elements	5
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.2123
Residual factor for significantly intense reflections	0.1287
Weighted residual factors for significantly intense reflections	0.3214
Weighted residual factors for all reflections included in the refinement	0.3547
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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.	1558320.cif