Information card for entry 7015540

Structure parameters

• Formula: C56 H68 Br4 N8 Ni4 O12
• Calculated formula: C56 H46 Br4 N8 Ni4 O12
• SMILES: c1cccc2C3(c4[n](cccc4)[Ni]456([n]7ccccc7C7([O]5[Ni]58([n]12)([n]1c7cccc1)[O]34[Ni]123([Br]6)[n]4ccccc4C4(c6cccc[n]6[Ni]6([n]7ccccc7C([O]36)(OC)c3[n]1cccc3)([O]524)(OC)[Br]8)O)OC)OC)O.[Br-].C(C)OCC.[Br-].C(C)OCC
• Title of publication: High-spin Ni(II) clusters: triangles and planar tetranuclear complexes.
• Authors of publication: Katsenis, Athanassios D.; Kessler, Vadim G.; Papaefstathiou, Giannis S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 17
• Pages of publication: 4590 - 4598
• a: 13.6786 ± 0.0003 Å
• b: 17.2699 ± 0.0004 Å
• c: 11.9272 ± 0.0002 Å
• α: 90°
• β: 100.519 ± 0.002°
• γ: 90°
• Cell volume: 2770.19 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0603
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.1338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No