Information card for entry 7241075

Structure parameters

• Formula: C45 H47 Mg3 N5 O17 S6
• Calculated formula: C44.9994 H46.9986 Mg3 N4.9998 O17 S6
• Title of publication: Topological polymorphism and temperature-driven topotactical transitions of metal-organic coordination polymers
• Authors of publication: Dubskikh, Vadim A.; Lysova , Anna; Samsonenko, Denis G.; Dybtsev, Danil N.; Fedin, Vladimir P.
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 9.7723 ± 0.0006 Å
• b: 12.896 ± 0.0009 Å
• c: 13.7128 ± 0.001 Å
• α: 104.309 ± 0.006°
• β: 109.946 ± 0.006°
• γ: 96.773 ± 0.005°
• Cell volume: 1534.8 ± 0.2 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 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: 0.0683
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1816
• Weighted residual factors for all reflections included in the refinement: 0.1868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No