Information card for entry 7025211

Structure parameters

• Formula: C22 H28 Cl2 Co2 N14 Na2 O10 S4
• Calculated formula: C22 H28 Cl2 Co2 N14 Na2 O10 S4
• SMILES: C1CC[N]2=C(C)c3n4[Co]52(SC#N)([n]2c(C(C)=[N]15)nc1C(C)=[N]5CCC[N]6=C(c([n]4[Co]56(n21)(SC#N)SC#N)n3)C)SC#N.[O-]Cl(=O)(=O)=O.[Na][OH2].[O-]Cl(=O)(=O)=O.[Na][OH2]
• Title of publication: Two dicobalt(III) complexes of triazolate-containing [2+2] Schiff-base macrocycles coordinate thiocyanate ions via the sulfur atom.
• Authors of publication: Kitchen, Jonathan A.; Brooker, Sally
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 14
• Pages of publication: 3358 - 3360
• a: 15.3229 ± 0.0017 Å
• b: 6.7753 ± 0.0008 Å
• c: 17.463 ± 0.002 Å
• α: 90°
• β: 95.689 ± 0.005°
• γ: 90°
• Cell volume: 1804 ± 0.4 ų
• Cell temperature: 92 ± 2 K
• Ambient diffraction temperature: 92 ± 2 K
• Number of distinct elements: 8
• 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: 0.0468
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No