Information card for entry 7040085

Structure parameters

• Formula: C52 H66 Cd2 N8 Ni2 O11 S7
• Calculated formula: C52 H66 Cd2 N8 Ni2 O11 S7
• Title of publication: A combined experimental and computational study on supramolecular assemblies in hetero-tetranuclear nickel(ii)-cadmium(ii) complexes with N2O4-donor compartmental Schiff bases.
• Authors of publication: Roy, Sourav; Bhattacharyya, Anik; Purkait, Sourav; Bauzá, Antonio; Frontera, Antonio; Chattopadhyay, Shouvik
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 38
• Pages of publication: 15048 - 15059
• a: 12.0702 ± 0.0003 Å
• b: 20.2522 ± 0.0005 Å
• c: 26.6969 ± 0.0007 Å
• α: 90°
• β: 93.663 ± 0.001°
• γ: 90°
• Cell volume: 6512.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No