Information card for entry 7005406

Structure parameters

• Formula: C68 H72 N24 Ni4 O16
• Calculated formula: C68 H72 N24 Ni4 O16
• SMILES: c1c2C(=O)N3Cc4cccc[n]4[Ni]43n2[n](c1C(=O)NCc1ncccc1)[Ni]12n3c(cc([n]3[Ni]35n6c(cc([n]6[Ni]67n8c(cc([n]48)C(=O)NCc4ncccc4)C(=O)N6Cc4cccc[n]74)C(=O)NCc4ncccc4)C(=O)N3Cc3cccc[n]53)C(=O)NCc3ncccc3)C(=O)N1Cc1cccc[n]21.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: 22.7567 ± 0.0009 Å
• b: 22.7567 ± 0.0009 Å
• c: 13.7394 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7115.2 ± 0.5 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: 0.0422
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.0673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No