Information card for entry 7019418

Structure parameters

• Chemical name: bis-[1,3-di(1,2,4-triazol-4-yl)adamantane]diaquacadmium(II) Tetrabromocadmate(II) Dihydrate
• Formula: C56 H84 Br8 Cd4 N24 O6
• Calculated formula: C56 H84 Br8 Cd4 N24 O6
• Title of publication: 1,2,4-Triazole functionalized adamantanes: a new library of polydentate tectons for designing structures of coordination polymers.
• Authors of publication: Senchyk, Ganna A.; Lysenko, Andrey B.; Boldog, Ishtvan; Rusanov, Eduard B.; Chernega, Alexander N.; Krautscheid, Harald; Domasevitch, Konstantin V.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 28
• Pages of publication: 8675 - 8689
• a: 14.7635 ± 0.0012 Å
• b: 29.457 ± 0.003 Å
• c: 17.5708 ± 0.0016 Å
• α: 90°
• β: 90.031 ± 0.008°
• γ: 90°
• Cell volume: 7641.3 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.1274
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 0.902
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No