Information card for entry 7002282

Structure parameters

• Formula: C60 H60 Cu4 Mo N16 O12
• Calculated formula: C60 H44 Cu4 Mo N16 O12
• SMILES: [n]12c(cccc1)C[N]1=Cc3c(cccc3)O[Cu]21[N]#C[Mo](C#[N][Cu]12[n]3ccccc3CN1Cc1c(cccc1)O2)(C#[N][Cu]12([N](=Cc3c(cccc3)O2)Cc2cccc[n]12)[OH2])(C#[N][Cu]12([N](=Cc3c(cccc3)O2)Cc2cccc[n]12)[OH2])(C#N)(C#N)(C#N)C#N.O.O.O.O.O.O
• Title of publication: New photomagnetic cyanido-bridged CuII‒MoIV oligonuclear complexes: slight modification of the blocking ligands induces different structures
• Authors of publication: Maxim, Catalin; Mathonière, Corine; Andruh, Marius
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 37
• Pages of publication: 7805 - 7810
• a: 11.5805 ± 0.0008 Å
• b: 16.5755 ± 0.0015 Å
• c: 17.1402 ± 0.0014 Å
• α: 101.645 ± 0.007°
• β: 91.739 ± 0.006°
• γ: 94.41 ± 0.007°
• Cell volume: 3209.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1682
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 0.852
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No