Information card for entry 7122080

Structure parameters

• Formula: C31 H39 Cl2 Mo N6 O2
• Calculated formula: C31 H39 Cl2 Mo N6 O2
• Title of publication: (Et₄N)[Mo^III(DAPBH)Cl₂], the first pentagonal-bipyramidal Mo(iii) complex with a N₃O₂-type Schiff-base ligand: manifestation of unquenched orbital momentum and Ising-type magnetic anisotropy.
• Authors of publication: Manakin, Yu V.; Mironov, V. S.; Bazhenova, T. A.; Lyssenko, K. A.; Gilmutdinov, I. F.; Bikbaev, K. Sh; Masitov, A. A.; Yagubskii, E. B.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 72
• Pages of publication: 10084 - 10087
• a: 21.9939 ± 0.0008 Å
• b: 11.0133 ± 0.0004 Å
• c: 12.8402 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3110.22 ± 0.19 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.0679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No