Crystallography Open Database

Information card for entry 2105063

Preview

Coordinates	2105063.cif
Original IUCr paper	HTML

Structure parameters

Formula	C24 H48 B2 F8 Fe N24
Calculated formula	C24 H48 B2 F8 Fe N24
SMILES	[Fe]([n]1nnn(CCC)c1)([n]1cn(nn1)CCC)([n]1nnn(c1)CCC)([n]1cn(nn1)CCC)([n]1nnn(CCC)c1)[n]1cn(nn1)CCC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
Title of publication	Structural phase transition to disorder low-temperature phase in [Fe(ptz)~6~](BF~4~)~2~ spin-crossover compounds
Authors of publication	Kusz, Joachim; Zubko, Maciej; Neder, Reinhard B.; Gütlich, Phillipp
Journal of publication	Acta Crystallographica Section B
Year of publication	2012
Journal volume	68
Journal issue	1
Pages of publication	40 - 56
a	16.3473 ± 0.0002 Å
b	16.3475 ± 0.0002 Å
c	16.3475 ± 0.0002 Å
α	81.815 ± 0.001°
β	98.175 ± 0.001°
γ	98.18 ± 0.001°
Cell volume	4246.89 ± 0.09 Å³
Cell temperature	84 ± 1 K
Ambient diffraction temperature	84 ± 1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	C -1
Hall space group symbol	-P 1 (1/2x+1/2y,1/2x-1/2y,-z)
Residual factor for all reflections	0.0451
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.1064
Weighted residual factors for all reflections included in the refinement	0.1184
Goodness-of-fit parameter for all reflections included in the refinement	1.144
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	2105063.cif
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2105063.cif
38384	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 2105061, 2105062, 2105063, 2105064 via cif-deposit CGI script.	2105063.cif