Information card for entry 7131132

Structure parameters

• Formula: C40 H54 Cl Mn N12 O11 W
• Calculated formula: C40 H54 Cl Mn N12 O11 W
• Title of publication: (Et₄N)[W^III(DAPBH)(CN)₂], the first pentagonal-bipyramidal W(III) complex with unquenched orbital angular momentum: a novel Ising-type magnetic building block for single-molecule magnets.
• Authors of publication: Manakin, Yu V.; Mironov, V. S.; Bazhenova, T. A.; Yakushev, I. A.; Gilmutdinov, I. F.; Simonov, S. V.; Yagubskii, E. B.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 5
• Pages of publication: 643 - 646
• a: 17.5299 ± 0.0012 Å
• b: 14.7868 ± 0.001 Å
• c: 18.6121 ± 0.0012 Å
• α: 90°
• β: 93.389 ± 0.002°
• γ: 90°
• Cell volume: 4816 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.1342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No