Crystallography Open Database

Information card for entry 4310291

Preview

Coordinates	4310291.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[mue-tris(1,4-bis(tetrazol-1-yl)butane-N4,N4')iron(II)] bis(hexafluorophosphate solvate (methanol, water)
Formula	C18 H30 F12 Fe N24 O1.3 P2
Calculated formula	C18 H30 F12 Fe N24 O1.274 P2
Title of publication	Structure and Physical Properties of [μ-Tris(1,4-bis(tetrazol-1-yl)butane-N4,N4')iron(II)] Bis(hexafluorophosphate), a New Fe(II) Spin-Crossover Compound with a Three-Dimensional Threefold Interlocked Crystal Lattice
Authors of publication	C. Matthias Grunert; Johannes Schweifer; Peter Weinberger; Wolfgang Linert; Kurt Mereiter; Gerfried Hilscher; Martin Müller; Günter Wiesinger; Petra J. van Koningsbruggen
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	155 - 165
a	11.076 ± 0.004 Å
b	11.076 ± 0.004 Å
c	8.762 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	930.9 ± 0.6 Å³
Cell temperature	160 ± 1 K
Ambient diffraction temperature	160 ± 1 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	0.0339
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0768
Weighted residual factors for all reflections included in the refinement	0.0782
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4310291.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310291.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310291.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4310291.cif
1779	2010-11-06	../uploads/cif-deposit/cod/cif Adding structures of 4310291 via cif-deposit CGI script.	4310291.cif