Crystallography Open Database

Information card for entry 4308172

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Coordinates	4308172.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Fe(4ditz)3(PF6)2.0.75(CH3OH) xx1
Chemical name	[mue-tris(1,4-bis(tetrazol-1-yl)butane-N4,N4')iron(II)] bis(hexafluorophosphate solvate (methanol)
Formula	C18.75 H33 F12 Fe N24 O0.75 P2
Calculated formula	C18.766 H30 F12 Fe N24 O0.768 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	10.963 ± 0.002 Å
b	10.963 ± 0.002 Å
c	8.6978 ± 0.0016 Å
α	90°
β	90°
γ	120°
Cell volume	905.3 ± 0.3 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	0.0332
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.0783
Weighted residual factors for all reflections included in the refinement	0.0798
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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.	4308172.cif
120081	2014-07-11	Adding DOIs to range 4/30 structures.	4308172.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4308172.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.	4308172.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4308172.cif