Information card for entry 4508859

Structure parameters

• Formula: C62 H88 Cl12 Mn4 N18 Nb6 O10
• Calculated formula: C62 H76 Cl12 Mn4 N18 Nb6 O10
• SMILES: C(#N)[Nb]123[Cl][Nb]45(C#[N][Mn]678([N](CC[N]6=C(C)C=C(O7)C)=C(C=C(O8)C)C)[N]#CC)[Cl][Nb]67(C#N)[Cl][Nb](C#[N][Mn]89%10([N](CC[N]8=C(C)C=C(O9)C)=C(C=C(O%10)C)C)[N]#CC)([Cl]3)([Cl][Nb](C#[N][Mn]389([N](=C(C=C(O8)C)C)CC[N]3=C(C=C(O9)C)C)[OH2])([Cl]6)([Cl]2)[Cl]4)[Cl][Nb](C#[N][Mn]234([N](=C(C=C(O4)C)C)CC[N]2=C(C=C(O3)C)C)[OH2])([Cl]1)([Cl]7)[Cl]5.N#CC.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: 12.87 ± 0.004 Å
• b: 14.119 ± 0.004 Å
• c: 24.792 ± 0.007 Å
• α: 90°
• β: 91.402 ± 0.005°
• γ: 90°
• Cell volume: 4504 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0568
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No