Information card for entry 7020538

Structure parameters

• Formula: C43 H81.5 N5 Ni O6.25
• Calculated formula: C43 H81.5 N5 Ni O6.25
• Title of publication: An interplay between the spin density distribution and magnetic superexchange interactions: a case study of mononuclear [(n)Bu(4)N](2)[Cu(opooMe)] and novel asymmetric trinuclear [Cu(3)(opooMe)(pmdta)(2)](NO(3))(2)·3MeCN.
• Authors of publication: Abdulmalic, Mohammad A.; Aliabadi, Azar; Petr, Andreas; Krupskaya, Yulia; Kataev, Vladislav; Büchner, Bernd; Hahn, Torsten; Kortus, Jens; Rüffer, Tobias
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 48
• Pages of publication: 14657 - 14670
• a: 11.3391 ± 0.0003 Å
• b: 13.9271 ± 0.0004 Å
• c: 15.9078 ± 0.0005 Å
• α: 97.566 ± 0.003°
• β: 95.666 ± 0.002°
• γ: 110.349 ± 0.003°
• Cell volume: 2306.49 ± 0.13 ų
• Cell temperature: 115 K
• Ambient diffraction temperature: 115 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No