Crystallography Open Database

Information card for entry 4326418

Preview

Coordinates	4326418.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H44 Cl3 Dy2 N6 Na O17
Calculated formula	C28 H24 Cl3 Dy2 N6 Na O17
SMILES	[Dy]12345([N](=Cc6c7c(ccc6)[O]([Dy]68([N](=Cc9c(c(ccc9)[O]4C)[O]38)NC(c3ccccn3)=[O]6)([O]27)([OH2])([OH2])([OH2])[OH]5)C)NC(c2ccccn2)=[O]1)([OH2])([OH2])O.O.[Cl-].[Cl-].[Cl-].O.O.O.[Na+]
Title of publication	Modulating Magnetic Dynamics of Three Dy2 Complexes through Keto-Enol Tautomerism of the o-Vanillin Picolinoylhydrazone Ligand
Authors of publication	Yun-Nan Guo; Xiao-Hua Chen; Shufang Xue; Jinkui Tang
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	9705 - 9713
a	8.5593 ± 0.0004 Å
b	15.549 ± 0.0008 Å
c	15.5897 ± 0.0008 Å
α	85.766 ± 0.001°
β	83.705 ± 0.001°
γ	82.639 ± 0.001°
Cell volume	2041.54 ± 0.18 Å³
Cell temperature	191 ± 2 K
Ambient diffraction temperature	191 ± 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	0.0521
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.1009
Weighted residual factors for all reflections included in the refinement	0.1079
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
179367 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/64.	4326418.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4326418.cif
48589	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4326418 via cif-deposit CGI script.	4326418.cif