Information card for entry 7018184

Structure parameters

• Formula: C85.53 H111.12 K Mn4 O30.53 S8
• Calculated formula: C85.5306 H111.122 K Mn4 O30.5306 S8
• Title of publication: Tetranuclear manganese(ii) complexes of sulfonylcalix[4]arene macrocycles: synthesis, structure, spectroscopic and magnetic properties.
• Authors of publication: Lamouchi, Meriem; Jeanneau, Erwann; Pillonnet, Anne; Brioude, Arnaud; Martini, Matteo; Stéphan, Olivier; Meganem, Faouzi; Novitchi, Ghenadie; Luneau, Dominique; Desroches, Cédric
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 9
• Pages of publication: 2707 - 2713
• a: 12.2087 ± 0.0004 Å
• b: 18.8106 ± 0.0005 Å
• c: 22.2153 ± 0.0007 Å
• α: 90°
• β: 105.222 ± 0.003°
• γ: 90°
• Cell volume: 4922.8 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0757
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for all reflections: 0.1197
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0487
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No