Information card for entry 4311125

Structure parameters

• Formula: C16 H16 N8 Na2 Ni2 O4 Se8
• Calculated formula: C16 H16 N8 Na2 Ni2 O4 Se8
• SMILES: c12c(nccn1)[Se][Ni]13([Se]2)[Se](c2c(nccn2)[Se]2)[Ni]42([Se]c2c(nccn2)[Se]4)[Se]1c1c(nccn1)[Se]3.O.O.O.O.[Na+].[Na+]
• Title of publication: Alkaline Side-Coordination Strategy for the Design of Nickel(II) and Nickel(III) Bis(1,2-diselenolene) Complex Based Materials
• Authors of publication: Xavi Ribas; João C. Dias; Jorge Morgado; Klaus Wurst; Isabel C. Santos; Manuel Almeida; José Vidal-Gancedo; Jaume Veciana; Concepció Rovira
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 3631 - 3641
• a: 7.5664 ± 0.0002 Å
• b: 12.5752 ± 0.0004 Å
• c: 14.9926 ± 0.0005 Å
• α: 90°
• β: 91.094 ± 0.002°
• γ: 90°
• Cell volume: 1426.27 ± 0.08 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 7
• 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: 0.0358
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No