Crystallography Open Database

Information card for entry 2300094

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Coordinates	2300094.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	tris(2-Picolylamine)-iron(ii) chloride ethanol solvate
Chemical name	tris(2-Picolylamine)-iron(ii) chloride ethanol solvate
Formula	C20 H30 Cl2 Fe N6 O
Calculated formula	C20 H30 Cl2 Fe N6 O
SMILES	[Fe]123([n]4ccccc4C[NH2]1)([n]1c(cccc1)C[NH2]2)[NH2]Cc1[n]3cccc1.[Cl-].[Cl-].OCC
Title of publication	The LIESST state of [Fe(pic)~3~]Cl~2~.EtOH – the superstructure under continuous irradiation
Authors of publication	Kusz, Joachim; Schollmeyer, Dieter; Spiering, Hartmunt; Gütlich, Philipp
Journal of publication	Journal of Applied Crystallography
Year of publication	2005
Journal volume	38
Journal issue	3
Pages of publication	528 - 536
a	10.7098 ± 0.0017 Å
b	21.5711 ± 0.0013 Å
c	11.356 ± 0.004 Å
α	90°
β	116.62 ± 0.03°
γ	90°
Cell volume	2345.4 ± 1.1 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0853
Residual factor for significantly intense reflections	0.0644
Weighted residual factors for significantly intense reflections	0.1598
Weighted residual factors for all reflections included in the refinement	0.1728
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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