Crystallography Open Database

Information card for entry 7110011

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Coordinates	7110011.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H20 Fe N6 Se2
Calculated formula	C30 H4 Fe N6 Se2
Title of publication	A boracite metal-organic framework displaying selective gas sorption and guest-dependent spin-crossover behaviour
Authors of publication	Feng Shao; Jia Li; Jia-Ping Tong; Jian Zhang; Ming-Guang Chen; Zhiping Zheng; Rong-Bin Huang; Lan-Sun Zheng; Jun Tao
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	10730
a	37.4018 ± 0.0002 Å
b	37.4018 ± 0.0002 Å
c	37.4018 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	52321.2 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	225
Hermann-Mauguin space group symbol	F m -3 m
Hall space group symbol	-F 4 2 3
Residual factor for all reflections	0.0644
Residual factor for significantly intense reflections	0.0609
Weighted residual factors for significantly intense reflections	0.2033
Weighted residual factors for all reflections included in the refinement	0.2089
Goodness-of-fit parameter for all reflections included in the refinement	1.109
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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