Information card for entry 4304679

Structure parameters

• Formula: C41 H35 Cl6 Mn3 N12 Ni O10
• Calculated formula: C39 H33 Mn3 N12 Ni O10
• SMILES: N(=N#N)[Mn]1234[O]=C(O[Mn]567([O]2[Mn]2(N=N#N)([O]=C(O1)c1ccccc1)(OC(=[O]5)c1ccccc1)[O]14[Ni]45([O]37Cc3[n]4cccc3)([n]3c(cccc3)C1)[n]1c(cccc1)C[O]625)N=N#N)c1ccccc1
• Title of publication: Heterometallic Integer-Spin Analogues of S=9/2 Mn4 Cubane Single-Molecule Magnets
• Authors of publication: Patrick L. Feng; Christopher C. Beedle; Changhyun Koo; Wolfgang Wernsdorfer; Motohiro Nakano; Stephen Hill; David N. Hendrickson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 3188 - 3204
• a: 15.453 ± 0.004 Å
• b: 15.453 Å
• c: 38.06 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7871 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No