Crystallography Open Database

Information card for entry 1516405

Preview

Coordinates	1516405.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H38.3 Cl6 N4 O11.15 Tb2
Calculated formula	C20 H38 Cl6 N4 O11.15 Tb2
SMILES	Cl[Tb]1(Cl)([OH2])([OH2])([OH2])([OH2])[n]2ccccc2c2[n]1cccc2.Cl[Tb]1([OH2])([OH2])([OH2])([OH2])([OH2])[n]2ccccc2c2[n]1cccc2.O.[Cl-].[Cl-].[Cl-].O.O
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	8.0501 ± 0.0005 Å
b	9.4525 ± 0.0005 Å
c	23.9554 ± 0.0013 Å
α	86.419 ± 0.001°
β	87.878 ± 0.001°
γ	75.301 ± 0.001°
Cell volume	1759.33 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0306
Residual factor for significantly intense reflections	0.025
Weighted residual factors for significantly intense reflections	0.0483
Weighted residual factors for all reflections included in the refinement	0.0501
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1516405.cif
114841	2014-05-29	cif/ Adding structures of 1516402, 1516403, 1516404, 1516405, 1516406, 1516407, 1516408, 1516409 via cif-deposit CGI script.	1516405.cif