Information card for entry 7026774

Structure parameters

• Formula: C12 H30 Cl2 O15 S2 Zn
• Calculated formula: C12 H30 Cl2 O15 S2 Zn
• SMILES: [Zn]12([S]3CC[O]2CC[O]1CCSCCOCCOCC3)([OH2])([OH2])[OH2].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Preparation and characterisation of divalent hard and soft metal (M = Ca, Co, Cu, Zn, Cd, Hg and Pb) complexes of 1,10-dithia-18-crown-6: structural versatility.
• Authors of publication: Park, In-Hyeok; Park, Ki-Min; Lee, Shim Sung
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 40
• Pages of publication: 9696 - 9704
• a: 14.5666 ± 0.0011 Å
• b: 18.5451 ± 0.0013 Å
• c: 18.2069 ± 0.0012 Å
• α: 90°
• β: 104.593 ± 0.004°
• γ: 90°
• Cell volume: 4759.7 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.05
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No