Crystallography Open Database

Information card for entry 2300051

Preview

Coordinates	2300051.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H48 B2 F8 N24 Zn
Calculated formula	C24 H48 B2 F8 N24 Zn
SMILES	[B](F)(F)(F)[F-].[Zn]([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	Hartmunt Spiering; Philipp Gutlich
Journal of publication	Journal of Applied Crystallography
Year of publication	2004
Journal volume	37
Journal issue	4
Pages of publication	589 - 595
a	10.8429 ± 0.0007 Å
b	10.8429 ± 0.0007 Å
c	31.607 ± 0.003 Å
α	90 ± 0.005°
β	90 ± 0.005°
γ	120 ± 0.005°
Cell volume	3218.1 ± 0.5 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	0.0263
Residual factor for significantly intense reflections	0.0257
Weighted residual factors for all reflections	0.0613
Weighted residual factors for significantly intense reflections	0.061
Goodness-of-fit parameter for all reflections	1.091
Goodness-of-fit parameter for significantly intense reflections	1.101
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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