Information card for entry 1568601

Structure parameters

• Formula: C62 H40 Mn3 N4 O12 S6
• Calculated formula: C62 H40 Mn3 N4 O12 S6
• Title of publication: A Series of Metal–Organic Frameworks with 2,2′-Bipyridyl Derivatives: Synthesis vs. Structure Relationships, Adsorption, and Magnetic Studies
• Authors of publication: Dubskikh, Vadim A.; Kolosov, Aleksei A.; Lysova, Anna A.; Samsonenko, Denis G.; Lavrov, Alexander N.; Kovalenko, Konstantin A.; Dybtsev, Danil N.; Fedin, Vladimir P.
• Journal of publication: Molecules
• Year of publication: 2023
• Journal volume: 28
• Journal issue: 5
• Pages of publication: 2139
• a: 10.88 ± 0.005 Å
• b: 25.477 ± 0.001 Å
• c: 12.919 ± 0.004 Å
• α: 90°
• β: 109.29 ± 0.02°
• γ: 90°
• Cell volume: 3380 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1459
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.745 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No