Information card for entry 7026771

Structure parameters

• Formula: C12 H30 Cl2 Co O15 S2
• Calculated formula: C12 H30 Cl2 Co O15 S2
• SMILES: [Co]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: 14.6164 ± 0.0009 Å
• b: 18.578 ± 0.0012 Å
• c: 18.1561 ± 0.0011 Å
• α: 90°
• β: 104.362 ± 0.002°
• γ: 90°
• Cell volume: 4776.1 ± 0.5 ų
• Cell temperature: 171 ± 2 K
• Ambient diffraction temperature: 171 ± 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: 0.0425
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No