Crystallography Open Database

Information card for entry 7053238

Preview

Coordinates	7053238.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	octaaquadysprosium 5,5'-azobis[tetrazolide]
Formula	C6 H32 Dy2 N30 O16
Calculated formula	C6 H32 Dy2 N30 O16
SMILES	c1(/N=N/c2[n-]nnn2)[n-]nnn1.[Dy]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].N(/c1[n-]nnn1)=N\c1[n-]nnn1.c1(/N=N/c2[n-]nnn2)[n-]nnn1.[Dy]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2]
Title of publication	An unusually water-poor 5,5′-azobistetrazolate of dysprosium: stabilization of a nitrogen-rich heterocycle by a minimum of hydrogen bonds
Authors of publication	Knoll, Christian; Müller, Danny; Giester, Gerald; Ofner, Johannes; Lendl, Bernhard; Weinberger, Peter; Steinhauser, Georg
Journal of publication	New Journal of Chemistry
Year of publication	2013
Journal volume	37
Journal issue	12
Pages of publication	3840
a	8.077 ± 0.001 Å
b	9.435 ± 0.001 Å
c	12.681 ± 0.002 Å
α	70.06 ± 0.01°
β	80.19 ± 0.01°
γ	67.97 ± 0.01°
Cell volume	841.1 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.025
Residual factor for significantly intense reflections	0.0195
Weighted residual factors for significantly intense reflections	0.0416
Weighted residual factors for all reflections included in the refinement	0.0431
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
180086 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/32.	7053238.cif
91642	2013-12-13	cif/ Adding structures of 7053238 via cif-deposit CGI script.	7053238.cif