Crystallography Open Database

Information card for entry 7053801

Preview

Coordinates	7053801.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H33 Fe N5 Ni O3 S10
Calculated formula	C31 H33 Fe N5 Ni O3 S10
SMILES	[Fe]12345Oc6ccccc6C=[N]2CC[NH]3CC[NH]4CC[N]5=Cc2ccccc2O1.[Ni]12(SC3SC(=S)SC=3S2)SC2SC(=S)SC=2S1.C(=O)(C)C.CC#N
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	11.825 ± 0.005 Å
b	12.542 ± 0.005 Å
c	13.795 ± 0.005 Å
α	106.884 ± 0.005°
β	90.945 ± 0.005°
γ	93.107 ± 0.005°
Cell volume	1953.7 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0807
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.1246
Weighted residual factors for all reflections included in the refinement	0.1361
Goodness-of-fit parameter for all reflections included in the refinement	0.977
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
180092 (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 7/05/38.	7053801.cif
96636	2014-01-29	cif/ Adding structures of 7053797, 7053798, 7053799, 7053800, 7053801, 7053802, 7053803 via cif-deposit CGI script.	7053801.cif