Information card for entry 7017685

Structure parameters

• Formula: C57 H64 Cl2 Cu3 Mn N6 O16
• Calculated formula: C57 H60 Cl2 Cu3 Mn N6 O16
• SMILES: c12ccccc1C(C)=[N]1CCC[N]3=C(C)c4ccccc4[O]4[Mn]56([O]2[Cu]134)([O]1c2ccccc2C(C)=[N]2CCC[N]3=C(c4ccccc4[O]5[Cu]123)C)[O]1c2ccccc2C(C)=[N]2CCC[N]3=C(C)c4ccccc4[O]6[Cu]123.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.O.O
• Title of publication: Synthesis of the first heterometalic star-shaped oxido-bridged MnCu3 complex and its conversion into trinuclear species modulated by pseudohalides (N3(-), NCS- and NCO-): structural analyses and magnetic properties.
• Authors of publication: Biswas, Saptarshi; Naiya, Subrata; Gómez-García, Carlos J; Ghosh, Ashutosh
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 2
• Pages of publication: 462 - 473
• a: 12.478 ± 0.005 Å
• b: 15.326 ± 0.005 Å
• c: 18.404 ± 0.005 Å
• α: 68.759 ± 0.005°
• β: 77.929 ± 0.005°
• γ: 69.453 ± 0.005°
• Cell volume: 3058.2 ± 1.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0884
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1755
• Weighted residual factors for all reflections included in the refinement: 0.1995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No