Information card for entry 4329329

Structure parameters

• Formula: C59 H70 Cl N5 Ni2 O15.5
• Calculated formula: C59 H64 Cl N5 Ni2 O15.5
• Title of publication: Design of a Dinuclear Nickel(II) Bioinspired Hydrolase to Bind Covalently to Silica Surfaces: Synthesis, Magnetism, and Reactivity Studies
• Authors of publication: Clovis Piovezan; Jaqueline M. R. Silva; Ademir Neves; Adailton J. Bortoluzzi; Wolfgang Haase; Zbigniew Tomkowicz; Eduardo E. Castellano; Tessa C. S. Hough; Liane M. Rossi
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 6104 - 6115
• a: 14.783 ± 0.0003 Å
• b: 18.479 ± 0.0006 Å
• c: 22.901 ± 0.0008 Å
• α: 90°
• β: 97.235 ± 0.002°
• γ: 90°
• Cell volume: 6206.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.115
• Residual factor for significantly intense reflections: 0.0915
• Weighted residual factors for significantly intense reflections: 0.2436
• Weighted residual factors for all reflections included in the refinement: 0.2653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No