Crystallography Open Database

Information card for entry 4116424

Preview

Coordinates	4116424.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H40 Cl2 N4 O13
Calculated formula	C16 H29 Cl1.99 N4 O12.665
Title of publication	NMR, Relaxometric, and Structural Studies of the Hydration and Exchange Dynamics of Cationic Lanthanide Complexes of Macrocyclic Tetraamide Ligands
Authors of publication	Silvio Aime; Alessandro Barge; James I. Bruce; Mauro Botta; Judith A. K. Howard; Janet M. Moloney; David Parker; Alvaro S. de Sousa; Mark Woods
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	5762 - 5771
a	11.018 ± 0.002 Å
b	20.019 ± 0.004 Å
c	11.822 ± 0.002 Å
α	90°
β	91.3 ± 0.03°
γ	90°
Cell volume	2606.9 ± 0.8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0888
Residual factor for significantly intense reflections	0.0815
Weighted residual factors for significantly intense reflections	0.2293
Weighted residual factors for all reflections included in the refinement	0.2501
Goodness-of-fit parameter for all reflections included in the refinement	1.09
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178935 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/64.	4116424.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4116424.cif
71043	2013-01-16	cif/ Adding structures of 4116424 via cif-deposit CGI script.	4116424.cif