Crystallography Open Database

Information card for entry 1551874

Preview

Coordinates	1551874.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Gd2C2@C84.Ni(OEP).1.75toluene.0.25benzene
Formula	C135.75 H59.5 Gd2 N4 Ni
Calculated formula	C135.75 H59.5 Gd2 N4 Ni
Title of publication	A missing link in the transformation from asymmetric to symmetric metallofullerene cages implies a top-down fullerene formation mechanism
Authors of publication	Jianyuan Zhang; Faye L. Bowles; Daniel W. Bearden; W. Keith Ray; Tim Fuhrer; Youqing Ye; Caitlyn Dixon; Kim Harich; Richard F. Helm; Marilyn M. Olmstead; Alan L. Balch; Harry C. Dorn
Journal of publication	Nature Chemistry
Year of publication	2013
Journal volume	5
Pages of publication	880 - 885
a	20.4825 ± 0.0007 Å
b	14.8334 ± 0.0005 Å
c	25.3877 ± 0.0009 Å
α	90°
β	96.261 ± 0.002°
γ	90°
Cell volume	7667.4 ± 0.5 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1632
Residual factor for significantly intense reflections	0.1154
Weighted residual factors for significantly intense reflections	0.3045
Weighted residual factors for all reflections included in the refinement	0.3286
Goodness-of-fit parameter for all reflections included in the refinement	1.821
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
216515 (current)	2019-06-25	cif/ Adding structures of 1551874 via cif-deposit CGI script.	1551874.cif