Information card for entry 4325326

Structure parameters

• Formula: C6 H14 Ni O8
• Calculated formula: C6 H14 Ni O8
• Title of publication: Temperature Dependence of the Crystal Structure and g-Values of trans-Diaquabis(methoxyacetato)Copper(II): Evidence for a Thermal Equilibrium Between Complexes with tetragonally Elongated and Compressed Geometries
• Authors of publication: Charles J. Simmons; Horst Stratemeier; Michael A. Hitchman; Dirk Reinen; Vanessa M. Masters; Mark J. Riley
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 4900 - 4916
• a: 6.9414 ± 0.0001 Å
• b: 10.0762 ± 0.0002 Å
• c: 7.197 ± 0.0002 Å
• α: 90°
• β: 98.1913 ± 0.0013°
• γ: 90°
• Cell volume: 498.244 ± 0.019 ų
• Cell temperature: 350 K
• Ambient diffraction temperature: 350 K
• Number of distinct elements: 4
• 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: 0.0232
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for all reflections: 0.024
• Weighted residual factors for all reflections included in the refinement: 0.024
• Goodness-of-fit parameter for all reflections: 1.967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.97
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No