Crystallography Open Database

Information card for entry 7118181

Preview

Coordinates	7118181.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	8.496 ± 0.008 Å
b	9.275 ± 0.008 Å
c	25.99 ± 0.02 Å
α	90°
β	97.228 ± 0.014°
γ	90°
Cell volume	2032 ± 3 Å³
Cell temperature	380 ± 2 K
Ambient diffraction temperature	380 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1237
Residual factor for significantly intense reflections	0.0733
Weighted residual factors for significantly intense reflections	0.2093
Weighted residual factors for all reflections included in the refinement	0.2474
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
209782 (current)	2018-08-16	cif/7/11/ Updating bibliography in entries 7118181-7118184, 7118474-7118477. Marking entries 7118474-7118477 as duplicates of entries 7118181-7118184.	7118181.cif
171844	2016-01-01	cif/ Adding structures of 7118181, 7118182, 7118183, 7118184 via cif-deposit CGI script.	7118181.cif