Crystallography Open Database

Information card for entry 4132894

Preview

Coordinates	4132894.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59.42 H45.61 Cl3.81 Co2 F6 N6 O12 S2
Calculated formula	C59.406 H45.604 Cl3.802 Co2 F6 N6 O12 S2
Title of publication	Modulation of Water Vapor Sorption by a Fourth-Generation Metal-Organic Material with a Rigid Framework and Self-Switching Pores.
Authors of publication	Zhang, Shi-Yuan; Jensen, Stephanie; Tan, Kui; Wojtas, Lukasz; Roveto, Matthew; Cure, Jeremy; Thonhauser, Timo; Chabal, Yves J.; Zaworotko, Michael J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	39
Pages of publication	12545 - 12552
a	10.3499 ± 0.0005 Å
b	25.461 ± 0.0012 Å
c	11.4211 ± 0.0006 Å
α	90°
β	91.403 ± 0.003°
γ	90°
Cell volume	3008.8 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	8
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0572
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.1131
Weighted residual factors for all reflections included in the refinement	0.1159
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
242768 (current)	2019-11-26	cif/ Adding structures of 4132894 via cif-deposit CGI script.	4132894.cif