Crystallography Open Database

Information card for entry 7224149

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Coordinates	7224149.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H68 B4 Co2 F8 Fe2 N34 O6
Calculated formula	C70 H68 B4 Co2 F8 Fe2 N34 O6
SMILES	[BH]12n3[n](ccc3)[Fe]3(C#[N][Co]45([N]#C[Fe]67(C#[N][Co]89([N]#C3)([n]3ccn(c3C(=O)c3[n]8ccn3C=C)C=C)[n]3ccn(c3C(=O)c3[n]9ccn3C=C)C=C)(C#N)[n]3cccn3[BH](n3ccc[n]63)n3[n]7ccc3)([n]3ccn(c3C(=O)c3[n]4ccn3C=C)C=C)[n]3ccn(c3C(=O)c3[n]5ccn3C=C)C=C)(C#N)([n]3cccn23)[n]2n1ccc2.[B](F)(F)(F)[F-].OC.[B](F)(F)(F)[F-].OC
Title of publication	One synthesis: two redox states. Temperature-oriented crystallization of a charge transfer {Fe2Co2} square complex in a {FeIILSCoIIILS}2 diamagnetic or {FeIIILSCoIIHS}2 paramagnetic state.
Authors of publication	De, Siddhartha; Jimenez, Juan Ramòn; Li, Yanling; Chamoreau, Lise-Marie; Journaux, Yves; Bousseksou, Azzedine; flambard, alexandrine; Lescouëzec, Rodrigue
Journal of publication	RSC Adv.
Year of publication	2016
a	13.5576 ± 0.0004 Å
b	14.0743 ± 0.0004 Å
c	14.1481 ± 0.0004 Å
α	115.455 ± 0.001°
β	92.815 ± 0.001°
γ	116.993 ± 0.001°
Cell volume	2069.58 ± 0.11 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0406
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0874
Weighted residual factors for all reflections included in the refinement	0.0929
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
176227 (current)	2016-02-05	cif/ Adding structures of 7224149, 7224150 via cif-deposit CGI script.	7224149.cif