Information card for entry 7018291

Structure parameters

• Formula: C156 H121 Cl3 Mn12 N30 O34
• Calculated formula: C148 H115 Cl3 Mn12 N26 O37
• 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: 17.9483 ± 0.0003 Å
• b: 21.9148 ± 0.0003 Å
• c: 21.9379 ± 0.0004 Å
• α: 90°
• β: 98.882 ± 0.002°
• γ: 90°
• Cell volume: 8525.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No