Information card for entry 2209847

Structure parameters

• Chemical name: bis(μ-pyridine-2,5-dicarboxylato)bis[aqua(pyrazino[2,3- f][1,10]phenanthroline)manganese(II)] dihydrate
• Formula: C42 H30 Mn2 N10 O12
• Calculated formula: C42 H30 Mn2 N10 O12
• SMILES: c1ccc2c3nccnc3c3c4c2[n]1[Mn]12([n]4ccc3)([n]3c(ccc(C(=O)O[Mn]45([n]6c7c8[n]4cccc8c4nccnc4c7ccc6)([n]4c(ccc(C(=O)O1)c4)C(=O)O5)[OH2])c3)C(=O)O2)[OH2].O.O
• Title of publication: A new dinuclear Mn^II^ compound with intermolecular π‒π interactions
• Authors of publication: Guang-Bo Che; Chun-Bo Liu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: m1728 - m1730
• a: 7.3813 ± 0.0015 Å
• b: 10.044 ± 0.002 Å
• c: 14.052 ± 0.003 Å
• α: 95.71 ± 0.03°
• β: 94.42 ± 0.03°
• γ: 109.47 ± 0.03°
• Cell volume: 970.6 ± 0.4 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1282
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes