Information card for entry 1543323

Structure parameters

• Formula: C96 H88 B8 Co4 Fe4 K N68
• Calculated formula: C96 H88 B8 Co4 Fe4 K N68
• SMILES: [Co]1234([N]#C[Fe]567([n]8n(ccc8)[BH](n8[n]5ccc8)n5[n]6ccc5)C#[N][Co]568([N]#C[Fe]9%10([n]%11n(ccc%11)[BH](n%11[n]9ccc%11)n9[n]%10ccc9)(C#[N]1)C#[N][Co]19%10([N]#C[Fe]%11%12([n]%13n(ccc%13)[BH](n%13[n]%11ccc%13)n%11[n]%12ccc%11)(C#[N]2)C#[N][Co]2%11([N]#C7)([N]#C[Fe]7%12([n]%13n(ccc%13)[BH](n%13[n]7ccc%13)n7[n]%12ccc7)(C#[N]5)C#[N]1)[n]1n(ccc1)[B](n1[n]%11ccc1)(n1[n]2ccc1)n1nccc1)[n]1n(ccc1)[B](n1[n]9ccc1)(n1[n]%10ccc1)n1nccc1)[n]1n(ccc1)[B](n1[n]6ccc1)(n1[n]8ccc1)n1nccc1)[n]1n(ccc1)[B](n1[n]3ccc1)(n1[n]4ccc1)n1nccc1.[K+]
• Title of publication: K⊂{[FeII(Tp)(CN)3]4[CoIII(pzTp)]3[CoII(pzTp)]}: a neutral soluble model complex of photomagnetic Prussian blue analogues
• Authors of publication: Garnier, D.; Jiménez, J.-R.; Li, Y.; von Bardeleben, J.; Journaux, Y.; Augenstein, T.; Moos, E. M. B.; Gamer, M. T.; Breher, F.; Lescouëzec, R.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 8
• Pages of publication: 4825
• a: 16.4051 ± 0.0005 Å
• b: 17.4587 ± 0.0005 Å
• c: 29.8313 ± 0.0008 Å
• α: 84.336 ± 0.002°
• β: 81.254 ± 0.002°
• γ: 71.749 ± 0.002°
• Cell volume: 8008 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0868
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 0.86
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No