Crystallography Open Database

Information card for entry 4330286

Preview

Coordinates	4330286.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H72 Dy N9 O24
Calculated formula	C46 H51 Dy N9 O24
SMILES	C1(=O)c2cccc3c2O[Dy]2456(O1)(OC(=O)c1cccc(C=NCCN(CCN=C3)CC[NH3+])c1O2)OC(=O)c1cccc(c1O4)C=NCCN(CCN=Cc1cccc(c1O6)C(O5)=O)CC[NH3+].C(C)O.N(=O)(=O)[O-].O.O.O.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	12.958 ± 0.0003 Å
b	15.2 ± 0.0004 Å
c	16.468 ± 0.0004 Å
α	74.85 ± 0.002°
β	66.944 ± 0.002°
γ	71.621 ± 0.002°
Cell volume	2796.72 ± 0.13 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0449
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.1185
Weighted residual factors for all reflections included in the refinement	0.1199
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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.	4330286.cif
79539	2013-04-05	cif/ Adding structures of 4330286 via cif-deposit CGI script.	4330286.cif