Information card for entry 7245558

Structure parameters

• Chemical name: catena-[hexakis(μ~4~-4,9-diamantanedicarboxylate)-tetra(μ~3~-oxo)-tetra(μ~3~-hydroxo)-hexazirconium];Additional note: the compound is modulated by formiate. The refined 4,9-diamantanedicarboxylate:formiate ratio is 4.56:2.86,which corresponds to [Zr6O4(OH)4(HCOO)2.86(C16H18O4)4.56] compositioncompared with the idealized, non-modulated [Zr6O4(OH)4(C16H18O4)6].The residual guest molecules in the pores are modeled by O-atoms.
• Formula: C75.963 H82.238 O38.341 Zr6
• Calculated formula: C75.9588 H82.2312 O38.3408 Zr6
• Title of publication: A diamantane-4,9-dicarboxylate based UiO-66 analogue: challenging larger hydrocarbon cage platforms
• Authors of publication: Gvilava, Vasily; Vieten, Maximilian; Oestreich, Robert; Woschko, Dennis; Steinert, Moritz; Boldog, Ishtvan; Bulanek, Roman; Fokina, Natalie A.; Schreiner, Peter Richard; Janiak, Christoph
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 23.49022 ± 0.00013 Å
• b: 23.49022 ± 0.00013 Å
• c: 23.49022 ± 0.00013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12961.7 ± 0.12 ų
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• Space group number: 225
• Hermann-Mauguin space group symbol: F m -3 m
• Hall space group symbol: -F 4 2 3
• Residual factor for all reflections: 0.0346
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for all reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.0508
• Goodness-of-fit parameter for all reflections: 5.9
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No