Information card for entry 7018290

Structure parameters

• Formula: C100 H123 Cl8 Mn4 N16 Ni4 O57.5
• Calculated formula: C96 H72 Cl4 Mn4 N16 Ni4 O36
• SMILES: c12[n](cccc1)[Ni]1345[N](=C2c2ccccc2)O[Mn]2([OH]4)([OH][Ni]467([N](=C(c8ccccc8)c8[n]4cccc8)O2)[N](=C(c2ccccc2)c2[n]6cccc2)O[Mn]2([OH][Ni]468([N](=C(c9ccccc9)c9[n]4cccc9)O[Mn]4([OH]8)([OH][Ni]89%10([N](=C(c%11ccccc%11)c%11[n]8cccc%11)O4)[N](=C(c4ccccc4)c4[n]9cccc4)O[Mn]([OH]5)([OH]%10)(O[N]1=C(c1ccccc1)c1[n]3cccc1)[OH2])[OH2])[N](=C(c1ccccc1)c1[n]6cccc1)O2)([OH]7)[OH2])[OH2].[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: "Squaring the clusters": a Mn(III)(4)Ni(II)(4) molecular square from nickel(ii)-induced structural transformation of a Mn(II/III/IV)(12) cage.
• Authors of publication: Alexandropoulos, Dimitris I.; Manos, Manolis J.; Papatriantafyllopoulou, Constantina; Mukherjee, Shreya; Tasiopoulos, Anastasios J.; Perlepes, Spyros P.; Christou, George; Stamatatos, Theocharis C.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 16
• Pages of publication: 4744 - 4747
• a: 16.7927 ± 0.0008 Å
• b: 16.7927 ± 0.0008 Å
• c: 25.9583 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7320.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 121
• Hermann-Mauguin space group symbol: I -4 2 m
• Hall space group symbol: I -4 2
• Residual factor for all reflections: 0.0946
• Residual factor for significantly intense reflections: 0.0751
• Weighted residual factors for significantly intense reflections: 0.1964
• Weighted residual factors for all reflections included in the refinement: 0.212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No