Information card for entry 4329926

Structure parameters

• Formula: C106 H86 Cl4 Mn4 N16 O24 P2
• Calculated formula: C106 H86 Cl4 Mn4 N16 O24 P2
• SMILES: c12c3c4c(cc1)ccc[n]4[Mn]1([n]3ccc2)([n]2cccc3c2c2[n]1cccc2cc3)([O]=P1(O[Mn]23([n]4cccc5c4c4[n]2cccc4cc5)([n]2cccc4c2c2[n]3cccc2cc4)[O]=P(O[Mn]23([n]4cccc5c4c4c(cc5)ccc[n]24)([n]2cccc4c2c2[n]3cccc2cc4)[OH2])(O[Mn]23([n]4cccc5c4c4[n]2cccc4cc5)([n]2cccc4c2c2[n]3cccc2cc4)O1)C1CCCC1)C1CCCC1)[OH2].[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Carboxylate-Free Manganese(II) Phosphonate Assemblies: Synthesis, Structure, and Magnetism
• Authors of publication: Vadapalli Chandrasekhar; Joydeb Goura; E. Carolina Sañudo
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 8479 - 8487
• a: 14.392 ± 0.003 Å
• b: 14.431 ± 0.003 Å
• c: 14.844 ± 0.003 Å
• α: 67.009 ± 0.003°
• β: 62.565 ± 0.003°
• γ: 88.285 ± 0.003°
• Cell volume: 2476.1 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0996
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.1546
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No