Crystallography Open Database

Information card for entry 7244779

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Coordinates	7244779.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H34 B30 Fe N6 S
Calculated formula	C28 H23 B2 Fe N6
Title of publication	2D/3D spin crossover porous coordination polymers based on isomeric tetrapyridyl benzene ligands
Authors of publication	Wu, Wei-Wei; Ruan, Ze-Yu; Shi, Chen-Guang; Mai, Jin-Tao; Cui, Wen; Ni, Zhao-Ping; Wu, Si-Guo; Tong, Ming-Liang
Journal of publication	CrystEngComm
Year of publication	2022
a	12.425 ± 0.0003 Å
b	16.2282 ± 0.0004 Å
c	9.68021 ± 0.00019 Å
α	90°
β	90°
γ	90°
Cell volume	1951.87 ± 0.08 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	65
Hermann-Mauguin space group symbol	C m m m
Hall space group symbol	-C 2 2
Residual factor for all reflections	0.0584
Residual factor for significantly intense reflections	0.058
Weighted residual factors for significantly intense reflections	0.1721
Weighted residual factors for all reflections included in the refinement	0.1726
Goodness-of-fit parameter for all reflections included in the refinement	1.235
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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