Information card for entry 7247749

Structure parameters

• Formula: C69 H60 Mn5 N12 O21 S5
• Calculated formula: C69 H60 Mn5 N12 O21 S5
• Title of publication: Assembly of MnIII ions into di-, tetra-, deca-nuclear coordination complexes, zero- to three-dimensional molecular frameworks: molecular spin flop to and short-range bulk magnetic spin flop ordering
• Authors of publication: Kumar, Jayasree; Tarannum, Ibtesham; Zheng, Yan-Zhen; Singh, Saurabh Kumar; Mondal, Kartik Chandra
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 1
• Pages of publication: 80 - 99
• a: 9.888 ± 0.004 Å
• b: 20.717 ± 0.009 Å
• c: 21.011 ± 0.009 Å
• α: 71.075 ± 0.007°
• β: 77.324 ± 0.008°
• γ: 80.532 ± 0.007°
• Cell volume: 3952 ± 3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1419
• Residual factor for significantly intense reflections: 0.095
• Weighted residual factors for significantly intense reflections: 0.2551
• Weighted residual factors for all reflections included in the refinement: 0.2944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No