Information card for entry 7005405

Structure parameters

• Formula: C68 H72 Cu4 N24 O16
• Calculated formula: C68 H72 Cu4 N24 O16
• SMILES: c1c2C(=O)N3Cc4cccc[n]4[Cu]453n2[n]2c1C(=[O][Cu]132n2c(cc6[n]2[Cu]27(n8c(cc9[n]8[Cu]8%10([O]=C9NCc9ncccc9)n9c(cc([n]49)C(=[O]5)NCc4ncccc4)C(=O)N8Cc4cccc[n]%104)C(=O)N2Cc2cccc[n]72)[O]=C6NCc2ncccc2)C(=O)N1Cc1cccc[n]31)NCc1ncccc1.O.O.O.O.O.O.O.O
• Title of publication: Pyrazolate-based copper(II) and nickel(II) [2 x 2] grid complexes: protonation-dependent self-assembly, structures and properties.
• Authors of publication: Klingele, Julia; Prikhod'ko, Alexander I.; Leibeling, Guido; Demeshko, Serhiy; Dechert, Sebastian; Meyer, Franc
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 20
• Pages of publication: 2003 - 2013
• a: 22.8617 ± 0.0011 Å
• b: 22.8617 ± 0.0011 Å
• c: 13.8078 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7216.7 ± 0.6 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No