Information card for entry 7025147

Structure parameters

• Formula: C87 H96 Cl6 N12 Ni3 O3
• Calculated formula: C87 H96 Cl6 N12 Ni3 O3
• SMILES: [Ni]123([n]4ccccc4C=[N]1[C@H](C)c1ccccc1)([n]1ccccc1C=[N]2[C@H](C)c1ccccc1)[Cl][Ni]12([n]4ccccc4C=[N]1[C@H](C)c1ccccc1)([n]1ccccc1C=[N]2[C@H](C)c1ccccc1)[Cl]3.[Ni]12([n]3ccccc3C=[N]1[C@H](C)c1ccccc1)([n]1ccccc1C=[N]2[C@H](C)c1ccccc1)(Cl)Cl.[Cl-].[Cl-].CO.OC.CO
• Title of publication: Ferromagnetically coupled chiral cyanide-bridged {Ni6Fe4} cages
• Authors of publication: Shiga, Takuya; Newton, Graham N.; Mathieson, Jennifer S.; Tetsuka, Tamaki; Nihei, Masayuki; Cronin, Leroy; Oshio, Hiroki
• Journal of publication: Dalton Transactions
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 20
• Pages of publication: 4730
• a: 10.3057 ± 0.0017 Å
• b: 14.806 ± 0.002 Å
• c: 15.877 ± 0.003 Å
• α: 107.701 ± 0.002°
• β: 107.261 ± 0.002°
• γ: 99.251 ± 0.002°
• Cell volume: 2118.4 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0276
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No