Crystallography Open Database

Information card for entry 4106026

Preview

Coordinates	4106026.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Sm@C90(C2:45)^.^Ni(OEP)^.^2toluene
Formula	C140 H60 N4 Ni Sm
Calculated formula	C140.5 H60 N4 Ni Sm0.9988
Title of publication	Isolation and Crystallographic Identification of Four Isomers of Sm@C90
Authors of publication	Hua Yang; Hongxiao Jin; Hongyu Zhen; Zhimin Wang; Ziyang Liu; Christine M. Beavers; Brandon Q. Mercado; Marilyn M. Olmstead; Alan L. Balch
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	6299 - 6306
a	25.5046 ± 0.0007 Å
b	15.3357 ± 0.0004 Å
c	20.6732 ± 0.0006 Å
α	90°
β	95.399 ± 0.002°
γ	90°
Cell volume	8050.1 ± 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	0.0673
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.1375
Weighted residual factors for all reflections included in the refinement	0.152
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
178806 (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 4/10/60.	4106026.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106026.cif
52814	2012-04-16	../uploads/cif-deposit/cod/cif Adding structures of 4106026 via cif-deposit CGI script.	4106026.cif