Information card for entry 7034550

Structure parameters

• Formula: C96 H126 F K Mn4 O34 S8
• Calculated formula: C96 H126 F K Mn4 O34 S8
• Title of publication: Discrete polynuclear manganese(ii) complexes with thiacalixarene ligands: synthesis, structures and photophysical properties.
• Authors of publication: Suffren, Yan; O'Toole, Niall; Hauser, Andreas; Jeanneau, Erwann; Brioude, Arnaud; Desroches, Cédric
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 17
• Pages of publication: 7991 - 8000
• a: 12.0143 ± 0.0009 Å
• b: 12.3064 ± 0.0007 Å
• c: 18.2691 ± 0.0008 Å
• α: 101.431 ± 0.004°
• β: 99.543 ± 0.006°
• γ: 90.807 ± 0.005°
• Cell volume: 2607.8 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0711
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for all reflections: 0.125
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9814
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No