Information card for entry 1556688

Structure parameters

• Formula: C7.5 H49 B12 N5 O31 Zn
• Calculated formula: C7.5 H49 B12 N5 O31 Zn
• SMILES: [B]123[O]4[Zn]5([NH2]CCC[NH3])[O]6B(O1)(OB(O3)O)OB(O)O[B]16O[B]3([O]5[B]5(OB(O3)O)OB(O)O[B]4(OB(O2)O)O5)OB(O1)O.C([NH3+])CC[NH3+].[NH3+]CCC[NH3+].O.O.O.O.O.O.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: 9.3681 ± 0.0002 Å
• b: 10.691 ± 0.0002 Å
• c: 19.2746 ± 0.0004 Å
• α: 82.954 ± 0.002°
• β: 76.156 ± 0.002°
• γ: 68.655 ± 0.002°
• Cell volume: 1744.44 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.191
• 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: Yes
• Has Fobs: No