Crystallography Open Database

Information card for entry 4108388

Preview

Coordinates	4108388.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Tb2@C79N.NiOEP.2benzene
Formula	C128 H56 N4 Ni Tb2
Calculated formula	C129.5 H56 N4 Ni Tb2.0004
Title of publication	M2@C79N (M = Y, Tb): Isolation and Characterization of Stable Endohedral Metallofullerenes Exhibiting M-M Bonding Interactions inside Aza[80]fullerene Cages
Authors of publication	Tianming Zuo; Liaosa Xu; Christine M. Beavers; Marilyn M. Olmstead; Wujun Fu; T. Daniel Crawford; Alan L. Balch; Harry C. Dorn
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	12992 - 12997
a	25.1848 ± 0.0007 Å
b	15.116 ± 0.0005 Å
c	19.7406 ± 0.0007 Å
α	90°
β	95.063 ± 0.001°
γ	90°
Cell volume	7485.8 ± 0.4 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	5
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.0909
Residual factor for significantly intense reflections	0.0844
Weighted residual factors for significantly intense reflections	0.2357
Weighted residual factors for all reflections included in the refinement	0.2435
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178829 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/83.	4108388.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108388.cif
56742	2012-05-15	cif/ Adding structures of 4108388 via cif-deposit CGI script.	4108388.cif