Information card for entry 1562104

Structure parameters

• Formula: C61 H86 Fe2 N3 Ni O16 S3
• Calculated formula: C61 H86 Fe2 N3 Ni O16 S3
• Title of publication: Redox-active porous coordination polymer based on trinuclear pivalate: Temperature-dependent crystal rearrangement and redox-behavior
• Authors of publication: Lytvynenko, Anton S.; Kiskin, Mikhail A.; Dorofeeva, Victoria N.; Mishura, Andrey M.; Titov, Vladimir E.; Kolotilov, Sergey V.; Eremenko, Igor L.; Novotortsev, Vladimir M.
• Journal of publication: Journal of Solid State Chemistry
• Year of publication: 2015
• Journal volume: 223
• Pages of publication: 122 - 130
• a: 16.483 ± 0.004 Å
• b: 23.43 ± 0.006 Å
• c: 19.877 ± 0.005 Å
• α: 90°
• β: 90.027 ± 0.006°
• γ: 90°
• Cell volume: 7676 ± 3 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.306
• Residual factor for significantly intense reflections: 0.1038
• Weighted residual factors for significantly intense reflections: 0.2544
• Weighted residual factors for all reflections included in the refinement: 0.3016
• Goodness-of-fit parameter for all reflections included in the refinement: 0.692
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No