Information card for entry 7017411

Structure parameters

• Common name: (Mn(pypzH)(HCTMCP)(MeOH)(H2O))
• Chemical name: [Mn(pypzH)(HCTMCP)(MeOH)(H2O)]
• Formula: C21 H13 Mn N9 O2
• Calculated formula: C21 H13 Mn N9 O2
• Title of publication: Complexes of a hexa-nitrile dianion with neutral, chelating co-ligands: Self-assembly, structure and magnetism.
• Authors of publication: Kutasi, Anna M.; Turner, David R.; Moubaraki, Boujemaa; Batten, Stuart R.; Murray, Keith S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 45
• Pages of publication: 12358 - 12367
• a: 7.5313 ± 0.0001 Å
• b: 15.915 ± 0.0003 Å
• c: 18.2438 ± 0.0004 Å
• α: 90°
• β: 98.71 ± 0.001°
• γ: 90°
• Cell volume: 2161.5 ± 0.07 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 5
• 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: 0.0843
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No