Information card for entry 7015328

Structure parameters

• Formula: C38 H42 N8 Na2 Ni2 O14
• Calculated formula: C38 H42 N8 Na2 Ni2 O14
• SMILES: c12c(cccc1[O]1C)C=[O][Ni]34([N](=N#N)[Ni]56([N]3=N#N)([O]3c7c(cccc7[O]([Na]137[O]=CN(C)C)C)C=[O]5)[O]1c3c(cccc3[O]3C)C=[O]6)([O]27)[O]2c5c(cccc5[O]([Na]123[O]=CN(C)C)C)C=[O]4
• Title of publication: Structures and magnetism of {Ni2Na2}, {Ni4} and {Ni6(II)Ni(III)} 2-hydroxy-3-alkoxy-benzaldehyde clusters.
• Authors of publication: Zhang, Shu-Hua; Li, Ning; Ge, Cheng-Min; Feng, Chao; Ma, Lu-Fang
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 12
• Pages of publication: 3000 - 3007
• a: 10.867 ± 0.002 Å
• b: 10.846 ± 0.002 Å
• c: 19.07 ± 0.004 Å
• α: 90°
• β: 103.15 ± 0.03°
• γ: 90°
• Cell volume: 2188.7 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0876
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No