Crystallography Open Database

Information card for entry 1548936

Preview

Coordinates	1548936.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H30 Fe3 N30 O3 S6
Calculated formula	C18 H30 Fe3 N30 O3 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)[OH2])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-].N#C[S-].O
Title of publication	Water molecule induced reversible single-crystal-to-single-crystal transformation between two trinuclear Fe(ii) complexes with different spin crossover behaviour.
Authors of publication	Chen, Wen-Bin; Chen, Yan-Cong; Yang, Meng; Tong, Ming-Liang; Dong, Wen
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	12
Pages of publication	4307 - 4314
a	10.8323 ± 0.0004 Å
b	11.6921 ± 0.0004 Å
c	31.5984 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	4002 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0398
Residual factor for significantly intense reflections	0.0308
Weighted residual factors for significantly intense reflections	0.0603
Weighted residual factors for all reflections included in the refinement	0.0626
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
230041 (current)	2019-11-17	cif/ Updating files of 1548933, 1548934, 1548935, 1548936, 1548937, 1548938 Original log message: Adding full bibliography for 1548933--1548938.cif.	1548936.cif
206492	2018-02-19	cif/ Adding structures of 1548933, 1548934, 1548935, 1548936, 1548937, 1548938 via cif-deposit CGI script.	1548936.cif