Crystallography Open Database

Information card for entry 4331585

Preview

Coordinates	4331585.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H89 Cl Co2 Fe N16 O20
Calculated formula	C36 H89 Cl Co2 Fe N16 O20
SMILES	[Fe](C#[N][Co]1234[NH]5CCC[NH]1CC(C[NH]2CCC[NH]3CC5)(C)[NH2]4)(C#N)(C#N)(C#N)(C#N)C#[N][Co]1234[NH]5CCC[NH]1CC(C[NH]2CCC[NH]3CC5)(C)[NH2]4.C(=O)(CC(CC(=O)[O-])(C(=O)[O-])O)[O-].[Cl-].O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	Dinuclear Cyano-Bridged CoIII−FeIIComplexes as Precursors for Molecular Mixed-Valence Complexes of Higher Nuclearity
Authors of publication	Bernhardt, Paul V.; Bozoglián, Fernando; González, Gabriel; Martínez, Manuel; Macpherson, Brendan P.; Sienra, Beatriz
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	1
Pages of publication	74 - 82
a	9.935 ± 0.001 Å
b	17.133 ± 0.002 Å
c	17.882 ± 0.002 Å
α	71.471 ± 0.008°
β	76.752 ± 0.009°
γ	85.14 ± 0.01°
Cell volume	2809 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0831
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.1326
Weighted residual factors for all reflections included in the refinement	0.1509
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation probe	x-ray
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
179418 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/15.	4331585.cif
97720	2014-01-29	cif/ Adding structures of 4331585, 4331586, 4331587 via cif-deposit CGI script.	4331585.cif