Crystallography Open Database

Information card for entry 1558322

Preview

Coordinates	1558322.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	sql-1,3-Co-NCS.2MX
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	24.756 ± 0.002 Å
b	11.4713 ± 0.0009 Å
c	14.4235 ± 0.0013 Å
α	90°
β	100.226 ± 0.004°
γ	90°
Cell volume	4031 ± 0.6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298.32 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	0.0678
Residual factor for significantly intense reflections	0.0557
Weighted residual factors for significantly intense reflections	0.1084
Weighted residual factors for all reflections included in the refinement	0.1118
Goodness-of-fit parameter for all reflections included in the refinement	1.188
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.	1558322.cif