Information card for entry 7024542

Structure parameters

• Formula: C24 H74 Cl4 Cu4 N8 O23
• Calculated formula: C24 H64 Cl4 Cu4 N8 O23
• SMILES: [Cu]12([OH][Cu]3([OH]1)([OH2])[N](C)(C)CC[N]3(C)C)([OH2])[N](C)(C)CC[N]2(C)C.[Cu]12([OH][Cu]3([OH]1)([OH2])[N](C)(CC[N]3(C)C)C)[N](C)(CC[N]2(C)C)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: High pressure studies of hydroxo-bridged Cu(II) dimers.
• Authors of publication: Prescimone, Alessandro; Sanchez-Benitez, Javier; Kamenev, Konstantin K.; Moggach, Stephen A.; Warren, John E.; Lennie, Alistair R.; Murrie, Mark; Parsons, Simon; Brechin, Euan K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 1
• Pages of publication: 113 - 123
• a: 11.0214 ± 0.001 Å
• b: 14.705 ± 0.003 Å
• c: 16.0463 ± 0.0018 Å
• α: 62.486 ± 0.012°
• β: 81.394 ± 0.007°
• γ: 69.543 ± 0.011°
• Cell volume: 2160.8 ± 0.6 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 K
• Ambient diffracton pressure: 2500000 kPa
• 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: 0.1684
• Residual factor for significantly intense reflections: 0.106
• Weighted residual factors for all reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.0567
• Weighted residual factors for all reflections included in the refinement: 0.0567
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9903
• Diffraction radiation wavelength: 0.4869 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No