Information card for entry 7247456

Structure parameters

• Formula: C10.5 H9 Mn0.5 N2 O3
• Calculated formula: C10.5 H9 Mn0.5 N2 O3
• Title of publication: Understanding the structural landscape of Mn-based MOFs formed with hinged pyrazole carboxylate linkers
• Authors of publication: Smernik, Josephine F.; Gimeno-Fonquernie, Pol; Albalad, Jorge; Jones, Tyla S.; Young, Rosemary J.; Champness, Neil R.; Doonan, Christian J.; Evans, Jack D.; Sumby, Christopher J.
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 47
• Pages of publication: 6539 - 6548
• a: 20.3665 ± 0.001 Å
• b: 4.5514 ± 0.0002 Å
• c: 21.1136 ± 0.0009 Å
• α: 90°
• β: 101.761 ± 0.005°
• γ: 90°
• Cell volume: 1916.06 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0799
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No