Information card for entry 7212860

Structure parameters

• Common name: (Na(biphenH2)(EtOH)2(H2O))(Mn(biphen)2(4-cnp)2)
• Formula: C52 H46 Mn N4 Na O9
• Calculated formula: C52 H46 Mn N4 Na O9
• SMILES: [Mn]12([n]3ccc(C#N)cc3)([n]3ccc(C#N)cc3)(Oc3ccccc3c3ccccc3O1)Oc1c(c3c(O2)cccc3)cccc1.[Na]1([OH]c2ccccc2c2ccccc2[OH]1)([OH]CC)([OH]CC)[OH2]
• Title of publication: Alternating bimetallic Na/Mn covalent and ionic chains
• Authors of publication: Berg, Nelly; Jones, Leigh F.
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 11
• Pages of publication: 3518
• a: 10.377 ± 0.002 Å
• b: 21.331 ± 0.004 Å
• c: 23.121 ± 0.005 Å
• α: 90°
• β: 99.53 ± 0.03°
• γ: 90°
• Cell volume: 5047.2 ± 1.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1069
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.2473
• Weighted residual factors for all reflections included in the refinement: 0.2652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No