Information card for entry 7000256

Structure parameters

• Formula: C93.4 H114.8 Cl18.8 Mn14 N8 O52
• Calculated formula: C93.4 H72.8 Cl18.8 Mn14 N8 O52
• Title of publication: A MnII4 cubane and a novel MnII10MnIII4 cluster from the use of di-2-pyridyl ketone in manganese acetate chemistry
• Authors of publication: Stoumpos, Constantinos C.; Gass, Ian A.; Milios, Constantinos J.; Lalioti, Nikolia; Terzis, Aris; Aromí, Guillem; Teat, Simon J.; Brechin, Euan K.; Perlepes, Spyros P.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 2
• Pages of publication: 307 - 317
• a: 11.5561 ± 0.0009 Å
• b: 20.218 ± 0.0016 Å
• c: 30.997 ± 0.002 Å
• α: 90°
• β: 96.108 ± 0.002°
• γ: 90°
• Cell volume: 7201.1 ± 0.9 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0694
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1594
• Weighted residual factors for all reflections included in the refinement: 0.1693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No