Information card for entry 7025134

Structure parameters

• Formula: C71 H74.5 Mn4 N11.5 O16
• Calculated formula: C64 H60 Mn4 N8 O16
• SMILES: [Mn]1234([O]5[Mn]678([O]9[Mn]%10%11([O]([Mn]%12%13(Oc%14c(C(=[N]%13O)C)cccc%14)(Oc%13ccccc%13C(=[N]9%12)C)[O]2[N]7=C(c2c(O6)cccc2)C)[N]3=C(c2c(O1)cccc2)C)(Oc1c(C(=[N]%11O)C)cccc1)Oc1c(C(=[N]5%10)C)cccc1)Oc1c(C(=[N]8O)C)cccc1)Oc1ccccc1C(=[N]4O)C
• Title of publication: Ferromagnetic manganese “cubes”: from PSII to single-molecule magnets
• Authors of publication: Inglis, Ross; Stoumpos, Constantinos C.; Prescimone, Alessandro; Siczek, Milosz; Lis, Tadeusz; Wernsdorfer, Wolfgang; Brechin, Euan K.; Milios, Constantinos J.
• Journal of publication: Dalton Transactions
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 20
• Pages of publication: 4777
• a: 13.672 ± 0.0004 Å
• b: 19.608 ± 0.0006 Å
• c: 27.957 ± 0.0009 Å
• α: 90°
• β: 103.635 ± 0.001°
• γ: 90°
• Cell volume: 7283.5 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.083
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for all reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.0475
• Weighted residual factors for all reflections included in the refinement: 0.0475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1297
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No