Crystallography Open Database

Information card for entry 1516407

Preview

Coordinates	1516407.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H26 Cl3 N4 O5 Tb
Calculated formula	C20 H26 Cl3 N4 O5 Tb
SMILES	[Tb]12([OH2])([OH2])([OH2])(Cl)([n]3ccccc3c3[n]2cccc3)[n]2c(c3[n]1cccc3)cccc2.O.O.[Cl-].[Cl-]
Title of publication	Intermolecular interactions as actors in energy-transfer processes in lanthanide complexes with 2,2'-bipyridine.
Authors of publication	Puntus, Lada N.; Lyssenko, Konstantin A.; Pekareva, Irina S.; Bünzli, Jean-Claude G
Journal of publication	The journal of physical chemistry. B
Year of publication	2009
Journal volume	113
Journal issue	27
Pages of publication	9265 - 9277
a	17.0971 ± 0.001 Å
b	9.2782 ± 0.0005 Å
c	17.1306 ± 0.001 Å
α	90°
β	116.493 ± 0.0013°
γ	90°
Cell volume	2432.1 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0553
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.0883
Weighted residual factors for all reflections included in the refinement	0.0957
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516407.cif
114841	2014-05-29	cif/ Adding structures of 1516402, 1516403, 1516404, 1516405, 1516406, 1516407, 1516408, 1516409 via cif-deposit CGI script.	1516407.cif