Crystallography Open Database

Information card for entry 4129837

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Coordinates	4129837.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H30 O13 Zn4
Calculated formula	C39.987 H18.237 O9.9922 Zn2.9974
Title of publication	Steering Metallofullerene Electron Spin in Porous Metal-Organic Framework.
Authors of publication	Feng, Yongqiang; Wang, Taishan; Li, Yongjian; Li, Jie; Wu, Jingyi; Wu, Bo; Jiang, Li; Wang, Chunru
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	47
Pages of publication	15055 - 15060
a	37.166 ± 0.005 Å
b	37.166 ± 0.005 Å
c	30.111 ± 0.006 Å
α	90°
β	90°
γ	120°
Cell volume	36020 ± 10 Å³
Cell temperature	293.15 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	4
Space group number	163
Hermann-Mauguin space group symbol	P -3 1 c
Hall space group symbol	-P 3 2c
Residual factor for all reflections	0.1512
Residual factor for significantly intense reflections	0.1282
Weighted residual factors for significantly intense reflections	0.3091
Weighted residual factors for all reflections included in the refinement	0.3226
Goodness-of-fit parameter for all reflections included in the refinement	1.641
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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