Crystallography Open Database

Information card for entry 4330287

Preview

Coordinates	4330287.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H80 Cl Dy Mn2 N10 O18
Calculated formula	C56 H76 Cl Dy Mn2 N10 O18
SMILES	C1(=O)c2cccc3c2[O]2[Mn]4567[N](=C3)CCN(CC[N]4=Cc3cccc4c3[O]6[Dy]36892(O1)[O](C4=O)[Mn]124%10[N](=Cc%11cccc(C(=O)O3)c%11[O]64)CCN(CC[N]1=Cc1cccc(c1[O]%108)C(=O)[O]79)CC[NH2]2)CC[NH2]5.C(C)[NH+](CC)CC.C(C)[NH+](CC)CC.[O-]Cl(=O)(=O)=O.O.O
Title of publication	From a Dy(III) Single Molecule Magnet (SMM) to a Ferromagnetic [Mn(II)Dy(III)Mn(II)] Trinuclear Complex
Authors of publication	Asamanjoy Bhunia; Michael T. Gamer; Liviu Ungur; Liviu F. Chibotaru; Annie K. Powell; Yanhua Lan; Peter W. Roesky; Fabian Menges; Christoph Riehn; Gereon Niedner-Schatteburg
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	9589 - 9597
a	10.8248 ± 0.0003 Å
b	15.9097 ± 0.0005 Å
c	19.8563 ± 0.0006 Å
α	77.331 ± 0.003°
β	85.548 ± 0.003°
γ	73.002 ± 0.002°
Cell volume	3190.3 ± 0.17 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0518
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0937
Weighted residual factors for all reflections included in the refinement	0.1013
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
179405 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/02.	4330287.cif
79540	2013-04-05	cif/ Adding structures of 4330287 via cif-deposit CGI script.	4330287.cif