Crystallography Open Database

Information card for entry 1505731

Preview

Coordinates	1505731.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Y(H2O)8]Cl3*15-crown5
Formula	C10 H36 Cl3 O13 Y
Calculated formula	C10 H36 Cl3 O13 Y
SMILES	[Y]([OH2])([OH2])([OH2])([OH2])([OH])([OH2])([OH2])[OH2].[Cl-].[Cl-].[Cl-].O1CCOCCOCCOCCOCC1
Title of publication	Large ground-state and excited-state crystal field splitting of 8-fold-coordinate Cm3+ in [Y(H2O)8]Cl3.15-crown-5.
Authors of publication	Lindqvist-Reis, Patric; Walther, Clemens; Klenze, Reinhardt; Eichhöfer, Andreas; Fanghänel, Thomas
Journal of publication	The journal of physical chemistry. B
Year of publication	2006
Journal volume	110
Journal issue	11
Pages of publication	5279 - 5285
a	9.1848 ± 0.0018 Å
b	17.229 ± 0.003 Å
c	15.299 ± 0.003 Å
α	90°
β	92.8 ± 0.03°
γ	90°
Cell volume	2418.1 ± 0.8 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
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	0.0641
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.1209
Weighted residual factors for all reflections included in the refinement	0.1338
Goodness-of-fit parameter for all reflections included in the refinement	0.886
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.	1505731.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505731.cif
47687	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505731 via cif-deposit CGI script.	1505731.cif