Crystallography Open Database

Information card for entry 7047616

Preview

Coordinates	7047616.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H144 Cr8 F8 I0.46 O32
Calculated formula	C80 H144 Cr8 F8 I0.4616 O32
Title of publication	Binding of halogens by a Cr<sub>8</sub> metallacrown.
Authors of publication	Sava, Daniel Florin; Zheng, Nan; Vitórica-Yrezábal, Iñigo J; Timco, Grigore A.; Winpenny, Richard E. P.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	39
Pages of publication	13771 - 13775
a	34.6926 ± 0.0009 Å
b	16.5516 ± 0.0003 Å
c	44.517 ± 0.0013 Å
α	90°
β	111.263 ± 0.003°
γ	90°
Cell volume	23822.3 ± 1.1 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.08
Residual factor for significantly intense reflections	0.0582
Weighted residual factors for significantly intense reflections	0.1534
Weighted residual factors for all reflections included in the refinement	0.1656
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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