Crystallography Open Database

Information card for entry 4119205

4119204 << 4119205 >> 4119206

Preview

Coordinates	4119205.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H61 F3 Mn3 N7 O17 S Sc
Calculated formula	C70 H61 F3 Mn3 N7 O17 S Sc
Title of publication	Oxygen Atom Transfer and Oxidative Water Incorporation in Cuboidal Mn3MOn Complexes Based on Synthetic, Isotopic Labeling, and Computational Studies
Authors of publication	Jacob S. Kanady; Jose L. Mendoza-Cortes; Emily Y. Tsui; Robert J. Nielsen; William A. Goddard; Theodor Agapie
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	1073 - 1082
a	13.716 ± 0.0007 Å
b	15.8986 ± 0.0007 Å
c	16.3736 ± 0.0008 Å
α	73.25 ± 0.002°
β	84.41 ± 0.003°
γ	72.393 ± 0.002°
Cell volume	3258.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0855
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1091
Weighted residual factors for all reflections included in the refinement	0.122
Goodness-of-fit parameter for all reflections included in the refinement	1.27
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
178963 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/92.	4119205.cif
103276	2014-02-27	cif/ Adding structures of 4119205 via cif-deposit CGI script.	4119205.cif