Crystallography Open Database

Information card for entry 1557650

Preview

Coordinates	1557650.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H84 Fe3 Ho Li3 O6
Calculated formula	C60 H84 Fe3 Ho Li3 O6
Title of publication	Trends in trigonal prismatic Ln-[1]ferrocenophane complexes and discovery of a Ho3+ single-molecule magnet
Authors of publication	Latendresse, Trevor P.; Vieru, Veacheslav; Upadhyay, Apoorva; Bhuvanesh, Nattamai S.; Chibotaru, Liviu F.; Nippe, Michael
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	15
Pages of publication	3936 - 3951
a	11.3389 ± 0.0004 Å
b	13.7172 ± 0.0005 Å
c	36.2329 ± 0.0012 Å
α	90°
β	95.344 ± 0.001°
γ	90°
Cell volume	5611.1 ± 0.3 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0998
Residual factor for significantly intense reflections	0.0931
Weighted residual factors for significantly intense reflections	0.1648
Weighted residual factors for all reflections included in the refinement	0.1666
Goodness-of-fit parameter for all reflections included in the refinement	1.353
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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