Information card for entry 7208300

Structure parameters

• Formula: C30 H42 N6 Na8 Ni2 O33
• Calculated formula: C30 H12 N6 Na7.98 Ni2 O33.02
• SMILES: C1(=O)C(N2c3cccc(c3)N3C(C(=O)O[Ni]4563N(C(C(=O)O5)=O)c3cc(ccc3)N3C(C(=O)O[Ni]523(O1)N(C(C(=O)O5)=O)c1cccc(c1)N4C(C(=O)O6)=O)=O)=O)=O.O.O.O.O.O.[Na+].[Na+].O.O.O.[Na+].O.O.[Na+].O.[Na+].O.[Na+].[Na+].[Na+].O.O.O
• Title of publication: Self-assembly, metal binding ability, and magnetic properties of dinickel(ii) and dicobalt(ii) triple mesocates
• Authors of publication: Dul, Marie-Claire; Lescouëzec, Rodrigue; Chamoreau, Lise-Marie; Journaux, Yves; Carrasco, Rosa; Castellano, María; Ruiz-García, Rafael; Cano, Joan; Lloret, Francesc; Julve, Miguel; Ruiz-Pérez, Catalina; Fabelo, Oscar; Pardo, Emilio
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 17
• Pages of publication: 5639
• a: 12.606 ± 0.003 Å
• b: 12.606 ± 0.003 Å
• c: 19.668 ± 0.004 Å
• α: 90 ± 0.015°
• β: 90 ± 0.018°
• γ: 120 ± 0.019°
• Cell volume: 2706.7 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 176
• Hermann-Mauguin space group symbol: P 63/m
• Hall space group symbol: -P 6c
• Residual factor for all reflections: 0.1043
• Residual factor for significantly intense reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.1925
• Weighted residual factors for all reflections included in the refinement: 0.214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No