Crystallography Open Database

Information card for entry 1502711

Preview

Coordinates	1502711.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Gd3N@C86.NiOEP.2benzene
Formula	C134 H56 Gd3 N5 Ni
Calculated formula	C134 H56 Gd2.663 N5 Ni
Title of publication	Structural and Electrochemical Property Correlations of Metallic Nitride Endohedral Metallofullerenes
Authors of publication	Chaur, Manuel N.; Aparicio-Anglès, Xavier; Mercado, Brandon Q.; Elliott, Bevan; Rodríguez-Fortea, Antonio; Clotet, Anna; Olmstead, Marilyn M.; Balch, Alan L.; Poblet, Josep M.; Echegoyen, Luis
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2010
Journal volume	114
Journal issue	30
Pages of publication	13003
a	25.2056 ± 0.0008 Å
b	15.4634 ± 0.0005 Å
c	19.9594 ± 0.0006 Å
α	90°
β	92.52 ± 0.002°
γ	90°
Cell volume	7771.9 ± 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	0.0713
Residual factor for significantly intense reflections	0.0607
Weighted residual factors for significantly intense reflections	0.1638
Weighted residual factors for all reflections included in the refinement	0.1735
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
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.	1502711.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502711.cif
36662	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502711 via cif-deposit CGI script.	1502711.cif