Crystallography Open Database

Information card for entry 1547949

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Coordinates	1547949.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H32 Ca Fe N12 O13
Calculated formula	C15 H32 Ca Fe N12 O13
Title of publication	Indefinitely stable iron(IV) cage complexes formed in water by air oxidation
Authors of publication	Stefania Tomyn; Sergii I. Shylin; Dmytro Bykov; Vadim Ksenofontov; Elzbieta Gumienna-Kontecka; Volodymyr Bon; Igor O. Fritsky
Journal of publication	Nature Communications
Year of publication	2017
Journal volume	8
Pages of publication	14099
a	9.4448 ± 0.0006 Å
b	12.0118 ± 0.0008 Å
c	12.3759 ± 0.0008 Å
α	87.085 ± 0.004°
β	73.158 ± 0.004°
γ	84.015 ± 0.004°
Cell volume	1336.17 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1793
Residual factor for significantly intense reflections	0.0745
Weighted residual factors for significantly intense reflections	0.1217
Weighted residual factors for all reflections included in the refinement	0.1589
Goodness-of-fit parameter for all reflections included in the refinement	0.926
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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