Information card for entry 4105723

Structure parameters

• Formula: C74 H82 Br2 Cl16 Mn2 N12 Ni3 O14
• Calculated formula: C74 H82 Br2 Cl16 Mn2 N12 Ni3 O14
• SMILES: c1c2c3ccccc3[O]3[Ni]4567[n]2n(c1)CC[O]1[Mn]28([n]9n(ccc9c9ccccc9O2)CC[O]8[Ni]281([n]1n(ccc1c1ccccc1[O]52)CC[OH]8)[O]7c1c(c2ccn([n]62)CC[O]2[Mn]56([n]7c(c8c(O6)cccc8)ccn7CC[O]5[Ni]5632[n]2n(ccc2c2ccccc2[O]46)CC[OH]5)([OH2])Br)cccc1)([OH2])Br.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: A New Family of 1D Exchange Biased Heterometal Single-Molecule Magnets: Observation of Pronounced Quantum Tunneling Steps in the Hysteresis Loops of Quasi-Linear {Mn2Ni3} Clusters
• Authors of publication: Animesh Das; Klaus Gieb; Yulia Krupskaya; Serhiy Demeshko; Sebastian Dechert; Rüdiger Klingeler; Vladislav Kataev; Bernd Büchner; Paul Müller; Franc Meyer
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 3433 - 3443
• a: 13.2372 ± 0.0008 Å
• b: 13.2997 ± 0.0009 Å
• c: 14.6782 ± 0.0009 Å
• α: 91.803 ± 0.005°
• β: 112.666 ± 0.005°
• γ: 105.47 ± 0.005°
• Cell volume: 2271.8 ± 0.3 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1479
• Weighted residual factors for all reflections included in the refinement: 0.156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No