Crystallography Open Database

Information card for entry 7053797

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Coordinates	7053797.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	beta-[Fe(sal2-trien)][Ni(dmit)2]
Chemical name	beta-(N,N'-3,6-diazaoctane-1,8-diylbis(salicylidenealdiminato))-iron(iii) bis(2-thioxo-1,3-dithiole-4,5-dithiolato)-nickel
Formula	C26 H24 Fe N4 Ni O2 S10
Calculated formula	C26 H24 Fe N4 Ni O2 S10
SMILES	[Fe]12345[N](=Cc6c(O4)cccc6)CC[NH]1CC[NH]2CC[N]3=Cc1ccccc1O5.[Ni]12(SC3SC(=S)SC=3S1)SC1SC(=S)SC=1S2
Title of publication	Polymorphism and its effects on the magnetic behaviour of the [Fe(sal2-trien)][Ni(dmit)2] spin-crossover complex
Authors of publication	Faulmann, Christophe; Szilágyi, Petra Á.; Jacob, Kane; Chahine, Joe; Valade, Lydie
Journal of publication	New Journal of Chemistry
Year of publication	2009
Journal volume	33
Journal issue	6
Pages of publication	1268
a	17.4443 ± 0.0008 Å
b	10.6294 ± 0.0005 Å
c	17.7187 ± 0.0008 Å
α	90°
β	101.511 ± 0.004°
γ	90°
Cell volume	3219.4 ± 0.3 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0579
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.1037
Weighted residual factors for all reflections included in the refinement	0.1111
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
180091 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/37.	7053797.cif
96636	2014-01-29	cif/ Adding structures of 7053797, 7053798, 7053799, 7053800, 7053801, 7053802, 7053803 via cif-deposit CGI script.	7053797.cif