Crystallography Open Database

Information card for entry 4118890

Preview

Coordinates	4118890.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Yb@C2v(9)-C82/NiOEP/2(benzene)
Formula	C130 H56 N4 Ni Yb
Calculated formula	C130 H55.77 N4 Ni Yb0.85
Title of publication	Single-Crystal X-ray Diffraction Study of Three Yb@C82 Isomers Cocrystallized with NiII(octaethylporphyrin)
Authors of publication	Mitsuaki Suzuki; Zdenek Slanina; Naomi Mizorogi; Xing Lu; Shigeru Nagase; Marilyn M. Olmstead; Alan L. Balch; Takeshi Akasaka
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	18772 - 18778
a	25.264 ± 0.004 Å
b	15.169 ± 0.002 Å
c	19.869 ± 0.003 Å
α	90°
β	95.078 ± 0.002°
γ	90°
Cell volume	7584.5 ± 1.9 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 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	0.0945
Residual factor for significantly intense reflections	0.0857
Weighted residual factors for significantly intense reflections	0.2338
Weighted residual factors for all reflections included in the refinement	0.2421
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
178959 (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 4/11/88.	4118890.cif
76456	2013-03-19	cif/ Adding structures of 4118890 via cif-deposit CGI script.	4118890.cif