Crystallography Open Database

Information card for entry 4109729

Preview

Coordinates	4109729.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H30 Cl Mn3 N6 O14
Calculated formula	C27 H30 Cl Mn3 N6 O14
SMILES	[Mn]12345[O]=C(C)O[Mn]678([O]1[Mn]1([n]9ccccc9C(=[N]1O2)C)(O[N]6=C(c1[n]8cccc1)C)([O]=C(O5)C)OC(=[O]7)C)O[N]4=C(c1[n]3cccc1)C.Cl(=O)(=O)(=O)[O-]
Title of publication	"Switching On" the Properties of Single-Molecule Magnetism in Triangular Manganese(III) Complexes
Authors of publication	Theocharis C. Stamatatos; Dolos Foguet-Albiol; Sheng-Chiang Lee; Constantinos C. Stoumpos; Catherine P. Raptopoulou; Aris Terzis; Wolfgang Wernsdorfer; Stephen O. Hill; Spyros P. Perlepes; George Christou
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	9484 - 9499
a	12.986 ± 0.005 Å
b	14.978 ± 0.006 Å
c	23.15 ± 0.01 Å
α	90°
β	93.82 ± 0.02°
γ	90°
Cell volume	4493 ± 3 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0701
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for significantly intense reflections	0.1515
Weighted residual factors for all reflections included in the refinement	0.1606
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
178843 (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 4/10/97.	4109729.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109729.cif
58507	2012-05-29	cif/ Adding structures of 4109729 via cif-deposit CGI script.	4109729.cif