Information card for entry 7030346

Structure parameters

• Chemical name: Poly[bis-[μ~3~-[1,3-bis(pyridazin-4-yl)adamantane-κ^4^N1:N2:N3)]]- tris[μ~2~-(2,5-thiophenedicarboxylato)]-di(μ~3~-hydroxido)- diaquatetracopper(II)] heptahydrate
• Formula: C54 H66 Cu4 N8 O23 S3
• Calculated formula: C54 H60 Cu4 N8 O23 S3
• 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: 13.3933 ± 0.0004 Å
• b: 9.9035 ± 0.0003 Å
• c: 23.7661 ± 0.0008 Å
• α: 90°
• β: 98.036 ± 0.002°
• γ: 90°
• Cell volume: 3121.39 ± 0.17 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: 0.0961
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No