Crystallography Open Database

Information card for entry 7001852

Preview

Coordinates	7001852.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Bis[2,6-bis{4-iodopyrazol-1-yl}pyridine]iron(II) ditetrafluoroborate bis-acetone solvate
Formula	C28 H26 B2 F8 Fe I4 N10 O2
Calculated formula	C28 H26 B2 F8 Fe I4 N10 O2
Title of publication	Thermal and light-induced spin-transitions in iron(ii) complexes of 2,6-bis(4-halopyrazolyl)pyridines: the influence of polymorphism on a spin-crossover compound
Authors of publication	Pritchard, Ruth; Lazar, Hanane; Barrett, Simon A.; Kilner, Colin A.; Asthana, Saket; Carbonera, Chiara; Létard, Jean-François; Halcrow, Malcolm A.
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	33
Pages of publication	6656 - 6666
a	11.4909 ± 0.0001 Å
b	10.0039 ± 0.0001 Å
c	35.3093 ± 0.0004 Å
α	90°
β	90.6172 ± 0.0004°
γ	90°
Cell volume	4058.7 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0759
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.0968
Weighted residual factors for all reflections included in the refinement	0.1124
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
179716 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/18.	7001852.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7001852.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7001852.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.	7001852.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7001852.cif