Information card for entry 4314589

Structure parameters

• Formula: C70 H64 Cl3 F12 Mn4 N12 O16.5 P2
• Calculated formula: C69 H53 Cl3 F12 Mn4 N12 O14 P2
• SMILES: [Mn]123(n4[n]5[Mn]678([n]9c(c5cc4c4c(O2)cccc4)cccc9C(=[O]7)OCC)[n]2n4[Mn]5(n7[n]9[Mn]%10%11([n]%12c(c9cc7c7c(O5)cccc7)cccc%12C(=[O]%11)OCC)[n]5n1c(c1c(O3)cccc1)cc5c1[n]%10c(ccc1)C(=O)OCC)(Oc1ccccc1c4cc2c1[n]6c(ccc1)C(=[O]8)OCC)[OH2])[OH2].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].ClC(Cl)Cl
• Title of publication: Contrasting Magnetism of [MnIII4] and [MnII2MnIII2] Squares
• Authors of publication: Takuto Matsumoto; Takuya Shiga; Mao Noguchi; Tatsuya Onuki; Graham N. Newton; Norihisa Hoshino; Motohiro Nakano; Hiroki Oshio
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 368 - 370
• a: 16.063 ± 0.003 Å
• b: 16.722 ± 0.003 Å
• c: 17.021 ± 0.003 Å
• α: 76.977 ± 0.003°
• β: 73.151 ± 0.003°
• γ: 70.571 ± 0.003°
• Cell volume: 4084.2 ± 1.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1014
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1653
• Weighted residual factors for all reflections included in the refinement: 0.1796
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No