Crystallography Open Database

Information card for entry 7203715

7203714 << 7203715 >> 7203716

Preview

Coordinates	7203715.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Bis(2,6-bis(3-(hydroxymethyl)pyrazol-1-yl)pyridine)iron(ii) diperchlorate, alpha polymorph
Chemical name	Bis[2,6-bis{3-(hydroxymethyl)pyrazol-1-yl}pyridine]iron(II) diperchlorate, alpha polymorph
Formula	C26 H26 Cl2 Fe N10 O12
Calculated formula	C26 H26 Cl2 Fe N10 O12
SMILES	[Fe]1234([n]5c(cccc5n5[n]2c(cc5)CO)n2[n]1c(cc2)CO)[n]1c(cccc1n1[n]4c(cc1)CO)n1[n]3c(cc1)CO.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	An iron(ii) complex salt that crystallises in three crystal forms, one of which undergoes a sterically controlled incomplete spin-state transition on cooling
Authors of publication	Jérôme Elhaïk; Colin A. Kilner; Malcolm A. Halcrow
Journal of publication	CrystEngComm
Year of publication	2005
Journal volume	7
Journal issue	23
Pages of publication	151
a	16.27 ± 0.0006 Å
b	11.3714 ± 0.0004 Å
c	16.604 ± 0.0006 Å
α	90°
β	91.6986 ± 0.0016°
γ	90°
Cell volume	3070.6 ± 0.19 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.0713
Residual factor for significantly intense reflections	0.0621
Weighted residual factors for significantly intense reflections	0.1697
Weighted residual factors for all reflections included in the refinement	0.1822
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
180368 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/37.	7203715.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7203715.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7203715.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.	7203715.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7203715.cif