Crystallography Open Database

Information card for entry 1515302

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Coordinates	1515302.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C126.95 H54.95 Cl0.63 N4 Ni Sm
Calculated formula	C127.074 H55.164 Cl1.135 N4 Ni Sm0.9386
Title of publication	Sm@C2v(3)-C80: site-hopping motion of endohedral Sm atom and metal-induced effect on redox profile.
Authors of publication	Xu, Wei; Niu, Ben; Shi, Zujin; Lian, Yongfu; Feng, Lai
Journal of publication	Nanoscale
Year of publication	2012
Journal volume	4
Journal issue	21
Pages of publication	6876 - 6879
a	25.254 ± 0.003 Å
b	14.979 ± 0.0018 Å
c	19.724 ± 0.002 Å
α	90°
β	94.323 ± 0.001°
γ	90°
Cell volume	7440 ± 1.5 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	6
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	0.0899
Residual factor for significantly intense reflections	0.0706
Weighted residual factors for significantly intense reflections	0.1773
Weighted residual factors for all reflections included in the refinement	0.1933
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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