Information card for entry 4343013

Structure parameters

• Formula: C50 H90 N8 Ni4 O21
• Calculated formula: C50 H88 N8 Ni4 O21
• SMILES: [Ni]12345[OH]6[Ni]789([O]2([Ni]2%10%11%12[OH]9[Ni]69%13([OH]CC(N9Cc6c([O]12%13)c(cc(C)c6)CN%10C(C[OH]%11)(C)C)(C)C)[O]=C(O%12)C(C)(C)C)c1c(cc(cc1CN8C(C)(C[OH]7)C)C)CN4C(C)(C)C[OH]3)[O]=C(O5)C(C)(C)C.O=CN(C)C.O=CN(C)C.O=N(=O)[O-].O=N(=O)[O-].O
• Title of publication: A new family of ni4 and ni6 aggregates from the self-assembly of [ni2] building units: role of carboxylate and carbonate bridges.
• Authors of publication: Pait, Moumita; Bauzá, Antonio; Frontera, Antonio; Colacio, Enrique; Ray, Debashis
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 10
• Pages of publication: 4709 - 4723
• a: 11.2454 ± 0.0016 Å
• b: 14.308 ± 0.002 Å
• c: 21.196 ± 0.003 Å
• α: 77.757 ± 0.004°
• β: 81.451 ± 0.004°
• γ: 75.416 ± 0.004°
• Cell volume: 3209.1 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1041
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1288
• Weighted residual factors for all reflections included in the refinement: 0.1541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No