Crystallography Open Database

Information card for entry 7218686

Preview

Coordinates	7218686.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H40 Cl Er N8 O20
Calculated formula	C12 H38 Cl Er N8 O20
SMILES	[Er]12345(OC(=O)C[N]4(CC[N]5(CC(=O)O3)CC(=O)O2)CC(=O)O1)([OH2])[OH2].Cl(=O)(=O)(=O)[O-].O.O.O.O.O.O.[NH2+]=C(N)N.NC(=[NH2+])N
Title of publication	A new approach to determination of hydration equilibria constants for the case of [Er(EDTA)(H2O)n](-) complexes.
Authors of publication	Janicki, Rafał; Mondry, Anna
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2014
Journal volume	16
Journal issue	48
Pages of publication	26823 - 26831
a	11.1 ± 0.002 Å
b	11.164 ± 0.002 Å
c	13.061 ± 0.002 Å
α	90.629 ± 0.01°
β	91.51 ± 0.01°
γ	111.09 ± 0.02°
Cell volume	1509.2 ± 0.5 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	0.018
Residual factor for significantly intense reflections	0.0169
Weighted residual factors for significantly intense reflections	0.0495
Weighted residual factors for all reflections included in the refinement	0.0497
Goodness-of-fit parameter for all reflections included in the refinement	1.534
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180517 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/86.	7218686.cif
128429	2014-12-06	cif/ Updating files of 7218686 Original log message: Adding full bibliography for 7218686.cif.	7218686.cif
126580	2014-11-07	cif/ Adding structures of 7218686 via cif-deposit CGI script.	7218686.cif