Information card for entry 1568605

Structure parameters

• Formula: C62 H56 Mn3 N8 O16 S6
• Calculated formula: C62 H56 Mn3 N8 O16 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: 10.9298 ± 0.0004 Å
• b: 25.5452 ± 0.0011 Å
• c: 13.0284 ± 0.0005 Å
• α: 90°
• β: 111.044 ± 0.004°
• γ: 90°
• Cell volume: 3395 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0482
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No