Crystallography Open Database

Information card for entry 7007191

Preview

Coordinates	7007191.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Bis(2,6-di(pyrazol-1-yl)-4-(hydroxymethyl)pyridine)iron(ii) diperchlorate (compound 5)
Chemical name	Bis[2,6-di(pyrazol-1-yl)-4-(hydroxymethyl)pyridine]iron(II) diperchlorate (compound 5)
Formula	C24 H22 Cl2 Fe N10 O10
Calculated formula	C24 H22 Cl2 Fe N10 O10
SMILES	[Fe]1234([n]5n(ccc5)c5[n]1c(cc(c5)CO)n1[n]2ccc1)[n]1n(c2[n]3c(cc(CO)c2)n2ccc[n]42)ccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	Photomagnetic properties of iron(II) spin crossover complexes of 2,6-dipyrazolylpyridine and 2,6-dipyrazolylpyrazine ligands.
Authors of publication	Carbonera, Chiara; Sánchez Costa, José; Money, Victoria A.; Elhaïk, Jérôme; Howard, Judith A. K.; Halcrow, Malcolm A.; Létard, Jean-François
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2006
Journal issue	25
Pages of publication	3058 - 3066
a	12.052 ± 0.002 Å
b	12.043 ± 0.002 Å
c	20.105 ± 0.004 Å
α	90°
β	98.66 ± 0.03°
γ	90°
Cell volume	2884.8 ± 0.9 Å³
Cell temperature	30 ± 2 K
Ambient diffraction temperature	30 ± 2 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.1344
Residual factor for significantly intense reflections	0.1289
Weighted residual factors for significantly intense reflections	0.311
Weighted residual factors for all reflections included in the refinement	0.32
Goodness-of-fit parameter for all reflections included in the refinement	1.184
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	7007191.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7007191.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7007191.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.	7007191.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7007191.cif