Information card for entry 7020180

Structure parameters

• Formula: C265 H394 B8 F16 Fe4 N68 Ni4 O55 S28
• Calculated formula: C172 H152 B8 F16 Fe4 N68 Ni4 O4 S28
• SMILES: [Fe]1234(C#[N][Ni]567([N]#C[Fe]89%10(C#[N][Ni]%11%12([N]#C1)([N]#C[Fe]1%13%14(C#[N][Ni]%15%16([N]#C2)([N]#C[Fe]2%17(C#[N]5)(C#[N][Ni]5%18([N]#C8)([N]#C1)[n]1n(ccc1)C(n1[n]5ccc1)(n1[n]%18ccc1)COCc1ccc(cc1)CSC1=C(C)SC(=C5SC8=C(S5)SCCS8)S1)[n]1n(ccc1)[B](n1[n]2ccc1)(n1[n]%17ccc1)n1nccc1)[n]1n(ccc1)C(n1[n]%15ccc1)(n1[n]%16ccc1)COCc1ccc(cc1)CSC1=C(C)SC(=C2SC5=C(S2)SCCS5)S1)[n]1n(ccc1)[B](n1[n]%13ccc1)(n1[n]%14ccc1)n1nccc1)[n]1n(ccc1)C(n1[n]%11ccc1)(n1[n]%12ccc1)COCc1ccc(cc1)CSC1=C(C)SC(=C2SC5=C(S2)SCCS5)S1)[n]1n(ccc1)[B](n1[n]9ccc1)(n1[n]%10ccc1)n1cccn1)[n]1n(ccc1)C(n1[n]6ccc1)(n1[n]7ccc1)COCc1ccc(cc1)CSC1=C(C)SC(S1)=C1SC2=C(S1)SCCS2)[n]1n(ccc1)[B](n1[n]3ccc1)(n1[n]4ccc1)n1cccn1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Encapsulation controlled single molecule magnetism in tetrathiafulvalene-capped cyanide-bridged cubes.
• Authors of publication: Mitsumoto, Kiyotaka; Nishikawa, Hiroyuki; Newton, Graham N.; Oshio, Hiroki
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 44
• Pages of publication: 13601 - 13608
• a: 17.318 ± 0.005 Å
• b: 29.061 ± 0.008 Å
• c: 29.958 ± 0.008 Å
• α: 70.275 ± 0.004°
• β: 89.925 ± 0.004°
• γ: 74.594 ± 0.004°
• Cell volume: 13618 ± 7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2571
• Residual factor for significantly intense reflections: 0.1501
• Weighted residual factors for significantly intense reflections: 0.3913
• Weighted residual factors for all reflections included in the refinement: 0.4218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No