Crystallography Open Database

Information card for entry 7120303

7120302 << 7120303 >> 7120304

Preview

Coordinates	7120303.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[Fe3(NH2-trz)6(SCN)5(H2O)] (SCN).4H2O
Formula	C18 H34 Fe3 N30 O5 S6
Calculated formula	C18 H34 Fe3 N30 O5 S6
SMILES	[Fe]1234([n]5[n]([Fe]([n]6[n]1cn(N)c6)([n]1[n]2cn(N)c1)(N=C=S)(N=C=S)N=C=S)cn(N)c5)[n]1[n]([Fe]([n]2[n]3cn(N)c2)([n]2[n]4cn(N)c2)(N=C=S)(N=C=S)[OH2])cn(N)c1.N#C[S-].O.O.O.O
Title of publication	Reversible Crystal-to-Crystal Transformation from Trinuclear Cluster to 1D Chain and Corresponding Spin Crossover (SCO) Behaviour Change
Authors of publication	Chen, Wen-Bin; Leng, Ji-Dong; Wang, Zi-Zhou; Chen, Yan-Cong; Miao, Yu; Tong, Mingliang; Dong, Wen
Journal of publication	Chem. Commun.
Year of publication	2017
a	11.5773 ± 0.0004 Å
b	23.0123 ± 0.0009 Å
c	16.4758 ± 0.0007 Å
α	90°
β	103.258 ± 0.001°
γ	90°
Cell volume	4272.5 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
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	0.0888
Residual factor for significantly intense reflections	0.0582
Weighted residual factors for significantly intense reflections	0.1419
Weighted residual factors for all reflections included in the refinement	0.1598
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
197951 (current)	2017-06-20	cif/ Adding structures of 7120299, 7120300, 7120301, 7120302, 7120303, 7120304, 7120305 via cif-deposit CGI script.	7120303.cif