Information card for entry 8000108

Structure parameters

• Formula: C26 H72 Cl3 Mn8 N12 O5.5 S12
• Calculated formula: C25 H72 Cl2 Mn8 N12 O5.5 S12
• SMILES: [Mn]123[S]4[Mn]567([S]([Mn]89[S]%10[Mn]%11%12%13([S]([Mn]%14([S]%15[Mn]%16%17([S]2CC[NH2]%16)([S]8CC[NH2]%17)[NH2]CC%15)[S]2[Mn]8%15([S]1CC[NH2]8)([S]([Mn]([S]5CC[NH2]7)([S]%11CC[NH2]%13)[O]39%14)CC[NH2]%15)[NH2]CC2)CC[NH2]%12)[NH2]CC%10)CC[NH2]6)[NH2]CC4.[Cl-].[Cl-].OC.O.O.O.O
• Title of publication: A Novel Octanuclear Manganese Cluster with [MnII4(μ4-O)] Core
• Authors of publication: Shiga, Takuya; Han, Lingqin; Nihei, Masayuki; Hoshino, Norihisa; Ito, Tasuku; Oshio, Hiroki
• Journal of publication: Chemistry Letters
• Year of publication: 2006
• Journal volume: 35
• Journal issue: 4
• Pages of publication: 440
• a: 28.8096 ± 0.0017 Å
• b: 21.0232 ± 0.0012 Å
• c: 24.2712 ± 0.0014 Å
• α: 90°
• β: 117.194 ± 0.001°
• γ: 90°
• Cell volume: 13075.4 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No