Information card for entry 7035379

Structure parameters

• Formula: C24 H39 Ca Cl2 Mn N4 O11.5
• Calculated formula: C24 H37.342 Ca Cl2 Mn N4 O11.514
• Title of publication: Calcium and heterometallic manganese-calcium complexes supported by tripodal pyridine-carboxylate ligands: structural, EPR and theoretical investigations.
• Authors of publication: Gerey, Bertrand; Gennari, Marcello; Gouré, Eric; Pécaut, Jacques; Blackman, Allan; Pantazis, Dimitrios A.; Neese, Frank; Molton, Florian; Fortage, Jérôme; Duboc, Carole; Collomb, Marie-Noëlle
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 28
• Pages of publication: 12757 - 12770
• a: 8.7202 ± 0.0002 Å
• b: 14.6163 ± 0.0003 Å
• c: 13.0992 ± 0.0003 Å
• α: 90°
• β: 93.324 ± 0.002°
• γ: 90°
• Cell volume: 1666.78 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0701
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No