Information card for entry 4348206

Structure parameters

• Formula: C36 H80 Cl2 Co N8 O8 S4
• Calculated formula: C36 H80 Cl2 Co N8 O8 S4
• SMILES: [Co]([S]=C(NCCCC)NCCCC)([S]=C(NCCCC)NCCCC)([S]=C(NCCCC)NCCCC)[S]=C(NCCCC)NCCCC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: What Controls the Sign and Magnitude of Magnetic Anisotropy in Tetrahedral Cobalt(II) Single-Ion Magnets?
• Authors of publication: Vaidya, Shefali; Tewary, Subrata; Singh, Saurabh Kumar; Langley, Stuart K.; Murray, Keith S.; Lan, Yanhua; Wernsdorfer, Wolfgang; Rajaraman, Gopalan; Shanmugam, Maheswaran
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 19
• Pages of publication: 9564 - 9578
• a: 9.872 ± 0.002 Å
• b: 12.827 ± 0.003 Å
• c: 21.942 ± 0.006 Å
• α: 89.409 ± 0.001°
• β: 79.215 ± 0.007°
• γ: 70.307 ± 0.006°
• Cell volume: 2565.6 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1102
• Residual factor for significantly intense reflections: 0.086
• Weighted residual factors for significantly intense reflections: 0.1814
• Weighted residual factors for all reflections included in the refinement: 0.1998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No