Information card for entry 1556687

Structure parameters

• Formula: B12 H28 N2 O30 Zn
• Calculated formula: B12 H28 N2 O30 Zn
• SMILES: [NH4+].O.[Zn]12([OH][B]34[O]5[B](OB(O3)O)(OB(O[B]5(OB(O4)O)O)O)[OH]1)([OH][B]13[O]4[B](OB(O1)O)(OB(O[B]4(OB(O3)O)O)O)[OH]2)([OH2])[OH2].[NH4+].O
• Title of publication: Hexaborate(2-) and Dodecaborate(6-) Anions as Ligands to Zinc(II) Centres: Self-Assembly and Single-Crystal XRD Characterization of [Zn{k3O-B6O7(OH)6}(k3N-dien)].0.5H2O (dien = NH(CH2-CH2NH2)2), (NH4)2[Zn{k2O-B6O7(OH)6}2 (H2O)2].2H2O and (1,3-pnH2)3[(k1N-H3N{CH2}3NH2) Zn{k3O-B12O18(OH)6}]2.14H2O (1,3-pn = 1,3-diaminopropane)
• Authors of publication: Altahan, M.A.; Beckett, M.A.; Coles, S.J.; Horton, P.N.
• Journal of publication: Inorganics
• Year of publication: 2019
• Journal volume: 7
• Pages of publication: 44
• a: 7.4831 ± 0.0002 Å
• b: 7.8551 ± 0.0002 Å
• c: 11.0111 ± 0.0003 Å
• α: 108.065 ± 0.002°
• β: 95.02 ± 0.002°
• γ: 90.118 ± 0.002°
• Cell volume: 612.68 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0214
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.0557
• Weighted residual factors for all reflections included in the refinement: 0.0559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No