Information card for entry 7004105

Structure parameters

• Formula: C18 H26 Ba Cu3 N12 O16
• Calculated formula: C18 H26 Ba Cu3 N12 O16
• SMILES: [N]12O[Cu]3(O[N]4=C(C(=O)N5CCCN(C(=O)C=1C#N)[Cu]245)C#N)([OH2])O[N]1=C(C#N)C(=O)N2CCCN4C(=O)C(C#N)=[N]([Cu]124)O3.[Ba]([OH2])([OH2])([OH2])([OH2])([OH2]).O.O
• Title of publication: Synthesis, structure and magnetic properties of oligometallic systems derived from di- and trinuclear copper(ii) amido-oximate complexes
• Authors of publication: Kolotilov, Sergey V.; Schollmeyer, Dieter; Thompson, Laurence K.; Golub, Vladimir; Addison, Anthony W.; Pavlishchuk, Vitaly V.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 22
• Pages of publication: 3007 - 3014
• a: 18.2664 ± 0.001 Å
• b: 19.1141 ± 0.0011 Å
• c: 11.0179 ± 0.0006 Å
• α: 90°
• β: 119.647 ± 0.003°
• γ: 90°
• Cell volume: 3343.3 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1683
• Residual factor for significantly intense reflections: 0.0876
• Weighted residual factors for significantly intense reflections: 0.2043
• Weighted residual factors for all reflections included in the refinement: 0.2459
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No