Information card for entry 1516881

Structure parameters

• Formula: C19 H22 Cu N4 O12 Zn
• Calculated formula: C19 H22 Cu N4 O12 Zn
• SMILES: OC1C[N]2[Cu]34[N](=Cc5cccc6c5[O]3[Zn]3([OH2])(ON(=O)=O)([O](c5c([O]43)c(C=2)ccc5)C)[O]6C)C1.O=N(=O)[O-]
• Title of publication: Diversity in supramolecular self-assembly through hydrogen-bonding interactions of non-coordinated aliphatic -OH group in a series of heterodinuclear CuIIM (M = NaI, ZnII, HgII, SmIII, BiIII, PbII and CdII)
• Authors of publication: Malay Dolai; Tarun Mistri; Anangamohan Panja; Mahammad Ali
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 399
• Pages of publication: 95 - 104
• a: 8.7696 ± 0.0003 Å
• b: 11.3057 ± 0.0004 Å
• c: 12.4018 ± 0.0004 Å
• α: 111.288 ± 0.002°
• β: 92.058 ± 0.002°
• γ: 97.833 ± 0.002°
• Cell volume: 1130.14 ± 0.07 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No