Crystallography Open Database

Information card for entry 4350342

Preview

Coordinates	4350342.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H30 Cl2 Fe N8 O8
Calculated formula	C18 H30 Cl2 Fe N8 O8
SMILES	Cc1[n]2c(c[nH]1)C=[N]1CCC[NH]3CC[NH]4CCC[N]5=Cc6c[nH]c(C)[n]6[Fe]21345.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
Title of publication	Structural-electronic correlation in the first-order phase transition of [FeH2L2-Me](ClO4)2 (H2L2-Me = bis[((2-methylimidazol-4-yl)methylidene)-3- aminopropyl]ethylenediamine).
Authors of publication	Bréfuel, Nicolas; Imatomi, Shinya; Torigoe, Haruna; Hagiwara, Hiroaki; Shova, Sergiu; Meunier, Jean-François; Bonhommeau, Sébastien; Tuchagues, Jean-Pierre; Matsumoto, Naohide
Journal of publication	Inorganic chemistry
Year of publication	2006
Journal volume	45
Journal issue	20
Pages of publication	8126 - 8135
a	10.746 ± 0.005 Å
b	14.145 ± 0.009 Å
c	16.575 ± 0.009 Å
α	90°
β	101.61 ± 0.02°
γ	90°
Cell volume	2468 ± 2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1224
Residual factor for significantly intense reflections	0.087
Weighted residual factors for significantly intense reflections	0.1975
Weighted residual factors for all reflections included in the refinement	0.2123
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
239847 (current)	2019-11-25	cif/ Adding structures of 4350342, 4350343 via cif-deposit CGI script.	4350342.cif