Crystallography Open Database

Information card for entry 2300052

Preview

Coordinates	2300052.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H48 B2 F8 Fe N24
Calculated formula	C24 H48 B2 F8 Fe N24
SMILES	[B](F)(F)(F)[F-].[Fe]([n]1cn(CCC)nn1)([n]1cn(CCC)nn1)([n]1cn(CCC)nn1)([n]1cn(CCC)nn1)([n]1cn(CCC)nn1)[n]1cn(CCC)nn1.[B](F)(F)(F)[F-]
Title of publication	The deformation tensor ε of the spin transition in the mixed crystal [Fe~0.46~Zn~0.54~(ptz)~6~](BF~4~)~2~
Authors of publication	Kusz, Joachim; Spiering, Hartmut; Gütlich, Philipp
Journal of publication	Journal of Applied Crystallography
Year of publication	2004
Journal volume	37
Journal issue	4
Pages of publication	589 - 595
a	10.881 ± 0.002 Å
b	10.881 ± 0.002 Å
c	31.48 ± 0.008 Å
α	90 ± 0.005°
β	90 ± 0.005°
γ	120 ± 0.005°
Cell volume	3227.8 ± 1.2 Å³
Cell temperature	10 ± 1 K
Ambient diffraction temperature	10 ± 1 K
Number of distinct elements	6
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0468
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for all reflections	0.076
Weighted residual factors for significantly intense reflections	0.0722
Goodness-of-fit parameter for all reflections	1.075
Goodness-of-fit parameter for significantly intense reflections	1.146
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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