Crystallography Open Database

Information card for entry 7717562

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Coordinates	7717562.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H28 B F4 Fe N6 O4
Calculated formula	C36 H28 B F4 Fe N6 O4
Title of publication	Two-step Spin Transition around Room Temperature in a FeIII Complex
Authors of publication	Wu, Jianfeng; Li, Mengtao; Yang, Qianqian; Zhang, Baoliang; Tang, Jinkui
Journal of publication	Dalton Transactions
Year of publication	2024
a	9.731 ± 0.006 Å
b	12.572 ± 0.007 Å
c	15.537 ± 0.011 Å
α	70.83 ± 0.02°
β	71.806 ± 0.014°
γ	88.482 ± 0.014°
Cell volume	1699.5 ± 1.9 Å³
Cell temperature	273 K
Ambient diffraction temperature	273 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	0.089
Residual factor for significantly intense reflections	0.0591
Weighted residual factors for significantly intense reflections	0.1471
Weighted residual factors for all reflections included in the refinement	0.1658
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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