Crystallography Open Database

Information card for entry 7117729

Preview

Coordinates	7117729.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C94.5 H81.75 Eu F9 N23.25 O27 S3
Calculated formula	C94.5 H81.75 Eu F9 N23.25 O27 S3
Title of publication	Self-assembly formation of a healable lanthanide luminescent supramolecular metallogel from 2,6-bis(1,2,3-triazol-4-yl)pyridine (btp) ligands
Authors of publication	Eoin P. McCarney; Joseph P. Byrne; Brendan Twamley; Miguel Martinez-Calvo; Gavin Ryan; Matthias E. Mobius; Thorfinnur Gunnlaugsson
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	14123
a	15.608 ± 0.0009 Å
b	15.7058 ± 0.0009 Å
c	22.744 ± 0.0013 Å
α	88.97 ± 0.001°
β	80.503 ± 0.001°
γ	77.211 ± 0.001°
Cell volume	5361.5 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0817
Residual factor for significantly intense reflections	0.0626
Weighted residual factors for significantly intense reflections	0.166
Weighted residual factors for all reflections included in the refinement	0.1816
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176429 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	7117729.cif
153890	2015-09-02	cif/ Adding structures of 7117729 via cif-deposit CGI script.	7117729.cif