Crystallography Open Database

Information card for entry 7710875

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Coordinates	7710875.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-298K
Formula	C106 H114 B2 Cl6 Fe6 N34 O26
Calculated formula	C106 H114 B2 Cl5.47 Fe6 N34 O22.94
Title of publication	Mixed-valence {FeII2FeIII4} hexanuclear complexes with thermally induced Fe(III) spin crossover behavior
Authors of publication	Jia, Shuwen; Fan, Lingyue; Zheng, Chun-Yang; Jin, Sai; Li, Dongfeng
Journal of publication	Dalton Transactions
Year of publication	2022
a	25.526 ± 0.0011 Å
b	22.3469 ± 0.001 Å
c	24.7393 ± 0.0011 Å
α	90°
β	95.456 ± 0.002°
γ	90°
Cell volume	14048 ± 1.1 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0861
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.1512
Weighted residual factors for all reflections included in the refinement	0.1808
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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