Crystallography Open Database

Information card for entry 7118477

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Coordinates	7118477.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H16 Fe N10 S2
Calculated formula	C13 H16 Fe N10 S2
Title of publication	A polymorphism-dependent T1/2 shift of 100 K in a hysteretic spin-crossover complex related to differences in intermolecular weak CH⋯X hydrogen bonds (X = S vs. S and N)
Authors of publication	Hagiwara, Hiroaki; Okada, Shohei
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2016
Journal volume	52
Journal issue	4
Pages of publication	815 - 818
a	15.27 ± 0.03 Å
b	9.786 ± 0.018 Å
c	13.27 ± 0.03 Å
α	90°
β	110.53 ± 0.02°
γ	90°
Cell volume	1857 ± 7 Å³
Cell temperature	250 ± 2 K
Ambient diffraction temperature	250 ± 2 K
Number of distinct elements	5
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	0.0949
Residual factor for significantly intense reflections	0.0814
Weighted residual factors for significantly intense reflections	0.2082
Weighted residual factors for all reflections included in the refinement	0.226
Goodness-of-fit parameter for all reflections included in the refinement	1.092
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Duplicate of	7118184
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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