Information card for entry 7224149

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 ų
• 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 Fobs: No