Crystallography Open Database

Information card for entry 4118177

Preview

Coordinates	4118177.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Sm@(C1-42-C92).NiOEP.2toluene
Formula	C142 H60 N4 Ni Sm
Calculated formula	C139.5 H57 N4 Ni Sm
Title of publication	Single Samarium Atoms in Large Fullerene Cages. Characterization of Two Isomers of Sm@C92 and Four Isomers of Sm@C94 with the X-ray Crystallographic Identification of Sm@C1(42)-C92, Sm@Cs(24)-C92, and Sm@C3v(134)-C94
Authors of publication	Hongxiao Jin; Hua Yang; Meilan Yu; Ziyang Liu; Christine M. Beavers; 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	10933 - 10941
a	25.5517 ± 0.0007 Å
b	15.3002 ± 0.0004 Å
c	20.8629 ± 0.0006 Å
α	90°
β	95.307 ± 0.004°
γ	90°
Cell volume	8121.3 ± 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	0.0853
Residual factor for significantly intense reflections	0.0603
Weighted residual factors for significantly intense reflections	0.1615
Weighted residual factors for all reflections included in the refinement	0.1813
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
178952 (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 4/11/81.	4118177.cif
75698	2013-03-12	cif/ Adding structures of 4118177 via cif-deposit CGI script.	4118177.cif