Information card for entry 7040435

Structure parameters

• Formula: C36 H27 Cu3 N8 O11
• Calculated formula: C36 H27 Cu3 N8 O11
• SMILES: [Cu]123[n]4c(C(=[N]3O[Cu]35[N](O[Cu]6([n]7ccccc7C(=[N]6O2)c2ccccc2)[OH]13)=C(c1[n]5cccc1)c1ccccc1)c1ccccc1)cccc4.O=N(=O)[O-].O.O=N(=O)[O-]
• Title of publication: A discrete Cu cluster and a 3D Mn(II)-Cu(II) framework based on assembly of Mn2Cu4 clusters: synthesis, structure and magnetic properties.
• Authors of publication: Chakraborty, Anindita; Escuer, Albert; Ribas, Joan; Maji, Tapas Kumar
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 39
• Pages of publication: 15523 - 15531
• a: 13.8873 ± 0.0002 Å
• b: 16.1982 ± 0.0003 Å
• c: 17.541 ± 0.0003 Å
• α: 90.499 ± 0.001°
• β: 108.881 ± 0.001°
• γ: 94.53 ± 0.001°
• Cell volume: 3719.4 ± 0.11 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0734
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 0.913
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No