Crystallography Open Database

Information card for entry 7113413

Preview

Coordinates	7113413.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C131 H214.8 Br9.2 Mn19 N6 O71.8
Calculated formula	C120 H138.8 Br9.2004 Mn19 N6 O60.8002
Title of publication	All-round robustness of the Mn19 coordination cluster system: experimental validation of a theoretical prediction
Authors of publication	Ayuk M. Ako; Yanhua Lan; Oliver Hampe; Eduard Cremades; Eliseo Ruiz; Christopher E. Anson; Annie K. Powell
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	5847
a	21.217 ± 0.003 Å
b	21.217 ± 0.003 Å
c	35.704 ± 0.005 Å
α	90°
β	90°
γ	120°
Cell volume	13919 ± 3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0833
Residual factor for significantly intense reflections	0.0632
Weighted residual factors for significantly intense reflections	0.1837
Weighted residual factors for all reflections included in the refinement	0.2013
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation wavelength	0.8 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180248 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/34.	7113413.cif
115018	2014-06-02	cif/ Adding structures of 7113413, 7113414 via cif-deposit CGI script.	7113413.cif