Crystallography Open Database

Information card for entry 4308173

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Coordinates	4308173.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Fe(4ditz)3(PF6)2.0.25(C2H5OH) xx2
Chemical name	[mue-tris(1,4-bis(tetrazol-1-yl)butane-N4,N4')iron(II)] bis(hexafluorophosphate solvate (ethanol)
Formula	C18.5 H31.5 F12 Fe N24 O0.25 P2
Calculated formula	C18.51 H30 F12 Fe N24 O0.258 P2
Title of publication	Modification of Spin Crossover Behavior through Solvent Assisted Formation and Solvent Inclusion in a Triply Interpenetrating Three-Dimensional Network
Authors of publication	Matthias Bartel; Alina Absmeier; Guy N. L. Jameson; Franz Werner; Kenichi Kato; Masaki Takata; Roman Boca; Miki Hasegawa; Kurt Mereiter; Andrea Caneschi; Wolfgang Linert
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	4220 - 4229
a	10.9726 ± 0.0004 Å
b	10.9726 ± 0.0004 Å
c	8.6916 ± 0.0007 Å
α	90°
β	90°
γ	120°
Cell volume	906.25 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	147
Hermann-Mauguin space group symbol	P -3
Hall space group symbol	-P 3
Residual factor for all reflections	0.0334
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for significantly intense reflections	0.0729
Weighted residual factors for all reflections included in the refinement	0.0766
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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