Information card for entry 4508858

Structure parameters

• Formula: C42 H70 Cl12 Mn2 N14 Nb6 O6
• Calculated formula: C42 H70 Cl12 Mn2 N14 Nb6 O6
• SMILES: C(#N)[Nb]123[Cl][Nb]45(C#N)[Cl][Nb]67(C#N)[Cl][Nb](C#[N][Mn]89%10([N](=C(C=C(O8)C)C)CC[N]9=C(C=C(O%10)C)C)[OH2])([Cl]4)([Cl][Nb](C#N)([Cl]1)([Cl][Nb](C#[N][Mn]148([N](=C(C=C(O4)C)C)CC[N]1=C(C=C(O8)C)C)[OH2])([Cl]2)([Cl]5)[Cl]6)[Cl]7)[Cl]3.C[N+](C)(C)C.N#CC.C[N+](C)(C)C.N#CC
• Title of publication: Supramolecular Assemblies Built of [Nb6Cl12(CN)6]4-Octahedral Metal Clusters and [Mn(acacen)]+Complexes
• Authors of publication: Zhou, Huajun; Lachgar, Abdessadek
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 2384
• a: 13.6875 ± 0.0009 Å
• b: 13.2343 ± 0.0009 Å
• c: 19.8629 ± 0.0014 Å
• α: 90°
• β: 91.605 ± 0.001°
• γ: 90°
• Cell volume: 3596.6 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No