Crystallography Open Database

Information card for entry 4128611

Preview

Coordinates	4128611.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C102 H90 F6 Np18 O78
Calculated formula	C102 H54 F6 Np18 O78
Title of publication	In Situ Formation of Unprecedented Neptunium-Oxide Wheel Clusters Stabilized in a Metal-Organic Framework.
Authors of publication	Gilson, Sara E.; Li, Peng; Szymanowski, Jennifer E. S.; White, Jacob; Ray, Debmalya; Gagliardi, Laura; Farha, Omar K.; Burns, Peter C.
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	30
Pages of publication	11842 - 11846
a	20.835 ± 0.013 Å
b	20.835 ± 0.013 Å
c	18.453 ± 0.012 Å
α	90°
β	90°
γ	120°
Cell volume	6937 ± 8 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
Space group number	175
Hermann-Mauguin space group symbol	P 6/m
Hall space group symbol	-P 6
Residual factor for all reflections	0.0814
Residual factor for significantly intense reflections	0.0686
Weighted residual factors for significantly intense reflections	0.1932
Weighted residual factors for all reflections included in the refinement	0.21
Goodness-of-fit parameter for all reflections included in the refinement	0.944
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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