Crystallography Open Database

Information card for entry 7710870

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Coordinates	7710870.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-298K
Formula	C100 H106 B2 Cl5.84 Fe6 N38 O26
Calculated formula	C104 H110 B2 Cl5.852 Fe6 N34 O26
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	25.421 ± 0.005 Å
b	22.267 ± 0.004 Å
c	24.753 ± 0.005 Å
α	90°
β	96.334 ± 0.004°
γ	90°
Cell volume	13926 ± 5 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 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	0.1083
Residual factor for significantly intense reflections	0.063
Weighted residual factors for significantly intense reflections	0.177
Weighted residual factors for all reflections included in the refinement	0.2104
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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