Crystallography Open Database

Information card for entry 1558904

Preview

Coordinates	1558904.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	DUT-159
Formula	C36 H20 Cu2 N2 O10
Calculated formula	C36 H20 Cu2 N2 O10
Title of publication	Engineering micromechanics of soft porous crystals for negative gas adsorption
Authors of publication	Krause, Simon; Evans, Jack D.; Bon, Volodymyr; Senkovska, Irene; Ehrling, Sebastian; Iacomic, Paul; Többens, Daniel M; Llewellyn, Philip L.; Wallacher, Dirk; Weiss, Manfred S.; Zheng, Bin; Yot, Pascal G.; Maurin, Guillaume; Coudert, François-Xavier; Kaskel, Stefan
Journal of publication	Chemical Science
Year of publication	2020
a	23.11 ± 0.003 Å
b	23.11 ± 0.003 Å
c	49.6 ± 0.01 Å
α	90°
β	90°
γ	120°
Cell volume	22941 ± 6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	166
Hermann-Mauguin space group symbol	R -3 m :H
Hall space group symbol	-R 3 2"
Residual factor for all reflections	0.0745
Residual factor for significantly intense reflections	0.0579
Weighted residual factors for significantly intense reflections	0.2003
Weighted residual factors for all reflections included in the refinement	0.2252
Goodness-of-fit parameter for all reflections included in the refinement	0.972
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.89499 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
255612 (current)	2020-08-25	cif/ Adding structures of 1558902, 1558903, 1558904, 1558905, 1558906, 1558907 via cif-deposit CGI script.	1558904.cif