Crystallography Open Database

Information card for entry 7203558

7203557 << 7203558 >> 7203559

Preview

Coordinates	7203558.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Dichloro-bis[5-amino-3-(pyrid-2-yl)pyrazole]iron(III) chloride tetrakis-methanol solvate (2.4CH~3~OH)
Formula	C20 H32 Cl3 Fe N8 O4
Calculated formula	C20 H32 Cl3 Fe N8 O4
SMILES	[Fe]12(Cl)(Cl)([n]3ccccc3c3[n]1[nH]c(c3)N)[n]1ccccc1c1[n]2[nH]c(c1)N.[Cl-].CO.CO.CO.CO
Title of publication	Novel hydrogen bond network topologies in complexes of the ditopic ligand 5-amino-3-(pyrid-2-yl)-1H-pyrazole
Authors of publication	Jones, Leigh F.; Camm, Kenneth D.; Kilner, Colin A.; Halcrow, Malcolm A.
Journal of publication	CrystEngComm
Year of publication	2006
Journal volume	8
Journal issue	9
Pages of publication	719
a	10.7275 ± 0.0002 Å
b	11.662 ± 0.0002 Å
c	11.9305 ± 0.0002 Å
α	95.9291 ± 0.0006°
β	96.0695 ± 0.0006°
γ	110.075 ± 0.001°
Cell volume	1378.36 ± 0.04 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0522
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0895
Weighted residual factors for all reflections included in the refinement	0.0974
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
180366 (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 7/20/35.	7203558.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7203558.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7203558.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.	7203558.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7203558.cif