Crystallography Open Database

Information card for entry 4002671

Preview

Coordinates	4002671.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H92 Ca Cu6 N6 O53
Calculated formula	C24 H87 Ca Cu6 N6 O52.9999
Title of publication	Insights into the Dynamics of Grotthuss Mechanism in a Proton-Conducting ChiralbioMOF
Authors of publication	Grancha, Thais; Ferrando-Soria, Jesús; Cano, Joan; Amorós, Pedro; Seoane, Beatriz; Gascon, Jorge; Bazaga-García, Montse; Losilla, Enrique R.; Cabeza, Aurelio; Armentano, Donatella; Pardo, Emilio
Journal of publication	Chemistry of Materials
Year of publication	2016
Journal volume	28
Journal issue	13
Pages of publication	4608
a	17.6943 ± 0.001 Å
b	17.6943 ± 0.001 Å
c	13.2921 ± 0.0008 Å
α	90°
β	90°
γ	120°
Cell volume	3604.1 ± 0.4 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	6
Space group number	173
Hermann-Mauguin space group symbol	P 63
Hall space group symbol	P 6c
Residual factor for all reflections	0.0452
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.0966
Weighted residual factors for all reflections included in the refinement	0.1017
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
184805 (current)	2016-08-04	cif/ Adding structures of 4002671 via cif-deposit CGI script.	4002671.cif