Information card for entry 4340505

Structure parameters

• Formula: C42 H72 N2 Ni2 O13
• Calculated formula: C42 H72 N2 Ni2 O13
• SMILES: C1(C(C)(C)C)=[O][Ni]2([n]3cccc(c3)C)([OH2][Ni]([n]3cc(ccc3)C)(O1)([O]=C(O2)C(C)(C)C)(OC(=O)C(C)(C)C)[O]=C(C(C)(C)C)O)(OC(=O)C(C)(C)C)[O]=C(C(C)(C)C)O
• Title of publication: On the possibility of magneto-structural correlations: detailed studies of dinickel carboxylate complexes.
• Authors of publication: Walsh, James P. S.; Sproules, Stephen; Chilton, Nicholas F.; Barra, Anne-Laure; Timco, Grigore A.; Collison, David; McInnes, Eric J. L.; Winpenny, Richard E. P.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 16
• Pages of publication: 8464 - 8472
• a: 24.2188 ± 0.0008 Å
• b: 19.6774 ± 0.0009 Å
• c: 10.4136 ± 0.0005 Å
• α: 90°
• β: 98.088 ± 0.004°
• γ: 90°
• Cell volume: 4913.4 ± 0.4 ų
• Cell temperature: 99.95 ± 0.1 K
• Ambient diffraction temperature: 99.95 ± 0.1 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: 0.063
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No