Crystallography Open Database

Information card for entry 7714970

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Coordinates	7714970.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H88 B2 Cl2 Fe4 N26 O8
Calculated formula	C96 H88 B2 Cl2 Fe4 N26 O8
Title of publication	Electron transfer coupled spin transition in cyano-bridged mixed-valence {FeIII2FeII2} molecular squares.
Authors of publication	Jia, Shuwen; Shang, Mengjia; Jin, Sai; Zhu, Xinrui; Cai, Yuanyuan; Li, Dongfeng
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	6
Pages of publication	2807 - 2814
a	11.0057 ± 0.0009 Å
b	15.852 ± 0.0014 Å
c	17.6035 ± 0.0016 Å
α	111.57 ± 0.003°
β	93.521 ± 0.004°
γ	106.655 ± 0.003°
Cell volume	2687.9 ± 0.4 Å³
Cell temperature	165 K
Ambient diffraction temperature	165 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0615
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.1512
Weighted residual factors for all reflections included in the refinement	0.1562
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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