Crystallography Open Database

Information card for entry 4318684

Preview

Coordinates	4318684.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[(SBPY3)Fe(CN)](BF~4~)^.^CH~3~CN
Formula	C23 H24 B F4 Fe N7
Calculated formula	C23 H24 B F4 Fe N7
SMILES	[Fe]1234([n]5ccccc5C=[N]1CC[N]2(Cc1[n]3cccc1)Cc1[n]4cccc1)C#N.[B](F)(F)(F)[F-].N#CC
Title of publication	Spontaneous Reduction of a Low-Spin Fe(III) Complex of a Neutral Pentadentate N5 Schiff Base Ligand to the Corresponding Fe(II) Species in Acetonitrile
Authors of publication	Apurba K. Patra; Marilyn M. Olmstead; Pradip K. Mascharak
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	5403 - 5409
a	8.9246 ± 0.0017 Å
b	12.091 ± 0.002 Å
c	12.244 ± 0.002 Å
α	109.275 ± 0.004°
β	92.743 ± 0.004°
γ	97.343 ± 0.007°
Cell volume	1231.2 ± 0.4 Å³
Cell temperature	91 ± 2 K
Ambient diffraction temperature	91 ± 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	0.0483
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.1066
Weighted residual factors for all reflections included in the refinement	0.1127
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
179266 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/86.	4318684.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4318684.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4318684.cif
15405	2011-03-16	../uploads/cif-deposit/cod/cif Adding structures of 4318684 via cif-deposit CGI script.	4318684.cif