Information card for entry 7030347

Structure parameters

• Chemical name: Poly[bis-[μ~4~-[1,3-bis(pyridazin-4-yl)adamantane-κ^4^N1:N2:N3:N4)]]- tetrakis-[μ~2~-(1,3-benzenedicarboxylato)]-di(μ~2~-hydroxido)- diaquapentacopper(II)] pentahydrate
• Formula: C68 H72 Cu5 N8 O25
• Calculated formula: C68 H62 Cu5 N8 O25
• Title of publication: Mixed-ligand hydroxocopper(ii)/pyridazine clusters embedded into 3D framework lattices.
• Authors of publication: Degtyarenko, Anna S.; Handke, Marcel; Krämer, Karl W; Liu, Shi-Xia; Decurtins, Silvio; Rusanov, Eduard B.; Thompson, Laurence K.; Krautscheid, Harald; Domasevitch, Konstantin V.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 22
• Pages of publication: 8530 - 8542
• a: 10.0517 ± 0.0007 Å
• b: 18.4855 ± 0.0009 Å
• c: 19.1143 ± 0.0013 Å
• α: 90°
• β: 104.721 ± 0.005°
• γ: 90°
• Cell volume: 3435.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0566
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No