Information card for entry 7241076

Structure parameters

• Formula: C42 H40 Mg3 N4 O16 S6
• Calculated formula: C42 H40 Mg3 N4 O16 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: 18.7842 ± 0.0006 Å
• b: 14.8469 ± 0.0004 Å
• c: 19.2101 ± 0.0005 Å
• α: 90°
• β: 104.519 ± 0.003°
• γ: 90°
• Cell volume: 5186.4 ± 0.3 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0546
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1383
• Weighted residual factors for all reflections included in the refinement: 0.1415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No