Information card for entry 7026746

Structure parameters

• Formula: C67.5 H95 Br6 Cl N8 Ni6 O25.5
• Calculated formula: C67.5 H95 Br6 Cl N8 Ni6 O25.5
• Title of publication: One pot-synthesis of chiral Ni6 clusters involving Ni3 subunits: a combined structural, magnetic and DFT study.
• Authors of publication: Fondo, Matilde; Ocampo, Noelia; García-Deibe, Ana M; Cano, Joan; Sanmartín, Jesús
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 45
• Pages of publication: 10888 - 10899
• a: 13.8111 ± 0.0003 Å
• b: 25.1992 ± 0.0007 Å
• c: 25.1121 ± 0.0007 Å
• α: 90°
• β: 92.554 ± 0.002°
• γ: 90°
• Cell volume: 8731 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0862
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.1823
• Weighted residual factors for all reflections included in the refinement: 0.1854
• Goodness-of-fit parameter for all reflections included in the refinement: 2.167
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No