Crystallography Open Database

Information card for entry 4109835

Preview

Coordinates	4109835.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Mn12tert-butyl-acetate
Formula	C101 H191 Mn12 O49
Calculated formula	C101 H191 Mn12 O49
Title of publication	The Origin of Transverse Anisotropy in Axially Symmetric Single Molecule Magnets
Authors of publication	Anne-Laure Barra; Andrea Caneschi; Andrea Cornia; Dante Gatteschi; Lapo Gorini; Leo-Philipp Heiniger; Roberta Sessoli; Lorenzo Sorace
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	10754 - 10762
a	21.481 ± 0.005 Å
b	21.481 ± 0.005 Å
c	15.148 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	6990 ± 3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	82
Hermann-Mauguin space group symbol	I -4
Hall space group symbol	I -4
Residual factor for all reflections	0.0686
Residual factor for significantly intense reflections	0.0568
Weighted residual factors for significantly intense reflections	0.145
Weighted residual factors for all reflections included in the refinement	0.1632
Goodness-of-fit parameter for all reflections included in the refinement	1.167
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
178844 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/98.	4109835.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109835.cif
58613	2012-05-29	cif/ Adding structures of 4109835 via cif-deposit CGI script.	4109835.cif