Crystallography Open Database

Information card for entry 4118546

Preview

Coordinates	4118546.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Sm@C82.NiOEP.2toluene 0.6667/0.3333 C3v(7)/Cs(6)
Formula	C132 H60 N4 Ni Sm
Calculated formula	C132 H60 N4 Ni Sm0.9
Title of publication	X-ray Crystallographic Characterization of New Soluble Endohedral Fullerenes Utilizing the Popular C82 Bucky Cage. Isolation and Structural Characterization of Sm@C3v(7)-C82, Sm@Cs(6)-C82, and Sm@C2(5)-C82
Authors of publication	Hua Yang; Hongxiao Jin; Xinqing Wang; Ziyang Liu; Meilan Yu; Fukun Zhao; Brandon Q. Mercado; Marilyn M. Olmstead; Alan L. Balch
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	14127 - 14136
a	25.3373 ± 0.0011 Å
b	14.8267 ± 0.0011 Å
c	20.4311 ± 0.0011 Å
α	90°
β	97.05 ± 0.002°
γ	90°
Cell volume	7617.3 ± 0.8 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	0.0836
Residual factor for significantly intense reflections	0.069
Weighted residual factors for significantly intense reflections	0.1607
Weighted residual factors for all reflections included in the refinement	0.1688
Goodness-of-fit parameter for all reflections included in the refinement	1.1
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178956 (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 4/11/85.	4118546.cif
76086	2013-03-15	cif/ Adding structures of 4118546 via cif-deposit CGI script.	4118546.cif