Crystallography Open Database

Information card for entry 1550176

Preview

Coordinates	1550176.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24.5 H31.5 Ba2 N0.5 O19.5
Calculated formula	C24.5 H31.5 Ba2 N0.5 O19.5
Title of publication	Modulating proton diffusion and conductivity in metal-organic frameworks by incorporation of accessible free carboxylic acid groups
Authors of publication	Rought, Peter; Marsh, Christopher; Pili, Simona; Silverwood, Ian Philip; Garcia Sakai, Victoria; Li, Ming; Brown, Martyn; Argent, Stephen; Vitorica-Yrzebal, Inigo; Whitehead, George F. S.; Warren, Mark R.; Yang, Sihai; Schroder, Martin
Journal of publication	Chemical Science
Year of publication	2019
a	9.3111 ± 0.0003 Å
b	12.4288 ± 0.0004 Å
c	14.3649 ± 0.0004 Å
α	83.592 ± 0.002°
β	85.579 ± 0.002°
γ	82.416 ± 0.002°
Cell volume	1634.27 ± 0.09 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0626
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.154
Weighted residual factors for all reflections included in the refinement	0.1605
Goodness-of-fit parameter for all reflections included in the refinement	1.124
Diffraction radiation wavelength	0.6889 Å
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
211769 (current)	2018-11-03	cif/ Adding structures of 1550175, 1550176, 1550177 via cif-deposit CGI script.	1550176.cif