Crystallography Open Database

Information card for entry 7240177

Preview

Coordinates	7240177.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4.5 H9.5 Fe N0.75 O6.25
Calculated formula	C4.5 H3.5001 Fe N0.75 O6.25005
Title of publication	Static disorder in a perovskite mixed-valence metal‒organic framework
Authors of publication	Collings, Ines; Saines, Paul James; Mikolasek, Mirko; Boffa Ballaran, Tiziana; Hanfland, Michael
Journal of publication	CrystEngComm
Year of publication	2020
a	12.0219 ± 0.0008 Å
b	12.0219 ± 0.0008 Å
c	12.0219 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1737.5 ± 0.2 Å³
Cell temperature	240 ± 0.4 K
Ambient diffraction temperature	240 ± 0.4 K
Number of distinct elements	5
Space group number	204
Hermann-Mauguin space group symbol	I m -3
Hall space group symbol	-I 2 2 3
Residual factor for all reflections	0.0429
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.0895
Weighted residual factors for all reflections included in the refinement	0.0961
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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