Information card for entry 7230056

Structure parameters

• Formula: C86 H108 Cl2 N12 Ni4 O25
• Calculated formula: C86 H108 Cl2 N12 Ni4 O25
• SMILES: [Ni]12345[O]6[Ni]78([N](=Cc9c(O7)cccc9)C7=C(N(N(C7=[O]4)c4ccccc4)C)C)([O]4[Ni]79%10([O]=C%11C([N]%10=Cc%10ccccc%10[O]29[Ni]264(Oc4c(cccc4)C=[N]2C2C(=[O]7)N(N(C=2C)C)c2ccccc2)[OH]CC)=C(N(N%11c2ccccc2)C)C)[O]38c2c(cccc2)C=[N]5C2C(=[O]1)N(N(C=2C)C)c1ccccc1)[OH]CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].OCC.OCC.OCC.OCC.OCC
• Title of publication: Polynuclear ampyrone based 3d coordination clusters
• Authors of publication: Sampani, Stavroula I.; Loukopoulos, Edward; Azam, Mohammad; Griffiths, Kieran; Abdul-Sada, Alaa; Tizzard, Graham; Coles, Simon; Escuer, Albert; Tsipis, Athanassios; Kostakis, George E.
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 10
• Pages of publication: 1411
• a: 15.2703 ± 0.0007 Å
• b: 28.8077 ± 0.0012 Å
• c: 22.7473 ± 0.0009 Å
• α: 90°
• β: 107.926 ± 0.005°
• γ: 90°
• Cell volume: 9520.8 ± 0.7 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0941
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.219
• Weighted residual factors for all reflections included in the refinement: 0.2432
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No