Information card for entry 2311982

Structure parameters

• Chemical name: Di-μ-sulfato-κ^4^<i>O</i>:<i>O</i>-bis[tris(pyridine-κ<i>N</i>)copper(II)]
• Formula: C30 H30 Cu2 N6 O8 S2
• Calculated formula: C30 H30 Cu2 N6 O8 S2
• SMILES: c1cccc[n]1[Cu]1([n]2ccccc2)([n]2ccccc2)[O](S(=O)(=O)[O-])[Cu]([n]2ccccc2)([n]2ccccc2)([n]2ccccc2)[O]1S(=O)(=O)[O-]
• Title of publication: First-row transition metal-pyridine (py)-sulfate [(py)_xM](SO₄) complexes (M = Ni, Cu and Zn): crystal field theory in action.
• Authors of publication: Roy, Mrittika; Pham, Duyen N. K.; Kreider-Mueller, Ava; Golen, James A.; Manke, David R.
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2018
• Journal volume: 74
• Journal issue: Pt 3
• Pages of publication: 263 - 268
• a: 9.0147 ± 0.0004 Å
• b: 18.5456 ± 0.0007 Å
• c: 9.6355 ± 0.0004 Å
• α: 90°
• β: 108.191 ± 0.001°
• γ: 90°
• Cell volume: 1530.38 ± 0.11 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200.01 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: 0.0264
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for significantly intense reflections: 0.0524
• Weighted residual factors for all reflections included in the refinement: 0.0546
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No