Crystallography Open Database

Information card for entry 1550177

Preview

Coordinates	1550177.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26.5 H25.5 Ba2 N1.5 O11
Calculated formula	C26.5 H25.5 Ba2 N1.5 O11
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	11.44352 ± 0.00015 Å
b	17.2735 ± 0.0002 Å
c	14.1871 ± 0.0002 Å
α	90°
β	92.302 ± 0.0013°
γ	90°
Cell volume	2802.1 ± 0.06 Å³
Cell temperature	120.03 ± 0.1 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0455
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.1151
Weighted residual factors for all reflections included in the refinement	0.1169
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	1550177.cif