Information card for entry 4301901

Structure parameters

• Formula: C53.2 H72.8 N28 Ni4 O25.2
• Calculated formula: C44 H28 N28 Ni4 O16
• SMILES: c12C3=N[N]4=C(c5cncc[n]5[Ni]5674[O]3[Ni]3([OH2])([n]2nc(C(=O)[O-])cc1)([n]1nc(C(=O)[O-])ccc1C1[O]3[Ni]234([N](=C(c8cncc[n]28)N)N=C2c8ccc(C(=O)[O-])n[n]8[Ni]8([O]5C(c5ccc(n[n]85)C(=O)[O-])=N[N]6=C(c5cncc[n]75)N)([O]32)([OH2])[OH2])[N](=C(c2cncc[n]42)N)N=1)[OH2])N
• Title of publication: Magnetic [nxn] (n= 2-5) Grids by Directed Self-Assembly
• Authors of publication: Louise N. Dawe; Konstantin V. Shuvaev; Laurence K. Thompson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 3323 - 3341
• a: 29.508 ± 0.004 Å
• b: 16.6429 ± 0.0018 Å
• c: 16.857 ± 0.002 Å
• α: 90°
• β: 113.239 ± 0.002°
• γ: 90°
• Cell volume: 7606.8 ± 1.6 ų
• Cell temperature: 138 ± 2 K
• Ambient diffraction temperature: 138 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0671
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1782
• Weighted residual factors for all reflections included in the refinement: 0.1866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No