Information card for entry 2201840

Structure parameters

• Common name: Nickel-ferron complex
• Formula: C18 H28 I2 N2 Ni2 O18 S2
• Calculated formula: C18 H28 I2 N2 Ni2 O18 S2
• SMILES: c1ccc2c3cc(c4c2[n]1[Ni](O4)([OH2])([OH2])([OH2])OS(=O)(=O)c1cc(c2c4[n](cccc14)[Ni](OS3(=O)=O)(O2)([OH2])([OH2])[OH2])I)I.O.O.O.O
• Title of publication: The interplay of coordination, π‒π stacking and hydrogen bonding in the supramolecular self-assembly of bis(μ-7-iodo-8-hydroxyquinoline-5-sulfonato-κ^3^<i>N,O</i>:<i>O</i>')bis[triaquanickel(II)] tetrahydrate
• Authors of publication: Savarimuthu Baskar Raj; Packianathan Thomas Muthiah; Urszula Rychlewska; Beata Warżajtis; Gabriele Bocelli; Rita Oĺla
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 1
• Pages of publication: m46 - m49
• a: 22.053 ± 0.004 Å
• b: 10.009 ± 0.002 Å
• c: 13.241 ± 0.003 Å
• α: 90°
• β: 100.76 ± 0.003°
• γ: 90°
• Cell volume: 2871.3 ± 1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0292
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 0.825
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes