Information card for entry 7111661

Structure parameters

• Formula: C92 H179 Cl4 Cu11 N36 Na O88
• Calculated formula: C92 H66 Cl4 Cu11 N36 Na O46
• SMILES: [Cu]123([OH2])[n]4ccccc4c4[n]1c(ccc4)C(=O)[N]2=[N]1[Cu]24OC(=[O][Na]([OH2])([O]2[Cu]2([N]5=[N]6[Cu]78([Cu]9%10%11%12[O]=C(O[Cu]%13%14([OH2])[OH][Cu]%15([OH2])([OH2])[n]%16[n]%14c(C([N]%13=[N]%12C(=O)c%12[n]%11c(c%11[n]%10cccc%11)ccc%12)=[NH]8)ccc%16C8=[NH][Cu]%10%11%12([Cu]%13%14([OH2])([N](=[N]%158)C(=O)c8[n]%13c(ccc8)c8[n]%14cccc8)[NH]=C8c%13[n]([Cu](OC(=O)C)([OH2])[N]8=[N]%12C(=O)c8[n]%11c(c%11[n]%10cccc%11)ccc8)nc(cc%13)C([N]=[N]8[Cu]%10([n]%11c(c%12[n]%10c(C8=O)ccc%12)cccc%11)[NH]=C1c1[n]4[n]2c(C5=[NH]9)cc1)N3)[OH2])C)[n]1c(C6=O)cccc1c1[n]7cccc1)OC(=O)C)([OH2])([OH2])[OH2])C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O.O
• Title of publication: Unexpected Ni(ii) and Cu(ii) polynuclear assemblies—a balance between ligand and metal ion coordination preferences
• Authors of publication: Shuvaev, Kontantin V.; Tandon, Santokh S.; Dawe, Louise N.; Thompson, Laurence K.
• Journal of publication: Chemical Communications
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 26
• Pages of publication: 4755 - 4757
• a: 18.024 ± 0.007 Å
• b: 20.901 ± 0.006 Å
• c: 24.333 ± 0.007 Å
• α: 67.954 ± 0.01°
• β: 78.882 ± 0.012°
• γ: 86.105 ± 0.014°
• Cell volume: 8337 ± 5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0901
• Residual factor for significantly intense reflections: 0.0735
• Weighted residual factors for significantly intense reflections: 0.2073
• Weighted residual factors for all reflections included in the refinement: 0.2273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No