Crystallography Open Database

Information card for entry 4109156

Preview

Coordinates	4109156.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H54 Mn3 N3 O12
Calculated formula	C42 H54 Mn3 N3 O12
Title of publication	A Record Anisotropy Barrier for a Single-Molecule Magnet
Authors of publication	Constantinos J. Milios; Alina Vinslava; Wolfgang Wernsdorfer; Stephen Moggach; Simon Parsons; Spyros P. Perlepes; George Christou; Euan K. Brechin
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	2754 - 2755
a	12.912 ± 0.0002 Å
b	23.553 ± 0.0004 Å
c	15.19 ± 0.0003 Å
α	90°
β	107.549 ± 0.001°
γ	90°
Cell volume	4404.53 ± 0.14 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0927
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for all reflections	0.1555
Weighted residual factors for significantly intense reflections	0.1055
Weighted residual factors for all reflections included in the refinement	0.1555
Goodness-of-fit parameter for all reflections included in the refinement	1.0083
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
178837 (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 4/10/91.	4109156.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109156.cif
57911	2012-05-23	cif/ Adding structures of 4109156 via cif-deposit CGI script.	4109156.cif