Information card for entry 7018956

Structure parameters

• Formula: C12 H24 Al2 F12 N24 Zn3
• Calculated formula: C12 H24 Al2 F12 N24 Zn3
• SMILES: [Al]12(F)(F)(F)[F][Zn]34([F]2)([F]1)[n]1c(N)[nH]c[n]1[Zn]12([n]5c[nH]c([n]45)N)([n]4c[nH]c([n]34)N)[n]3c[nH]c(N)[n]3[Zn]34([F][Al](F)(F)(F)([F]4)[F]3)([n]3c([nH]c[n]13)N)[n]1c(N)[nH]c[n]21
• Title of publication: SMARTER crystallography of the fluorinated inorganic‒organic compound Zn3Al2F12·[HAmTAZ]6
• Authors of publication: Martineau, Charlotte; Cadiau, Amandine; Bouchevreau, Boris; Senker, Jürgen; Taulelle, Francis; Adil, Karim
• Journal of publication: Dalton Transactions
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 20
• Pages of publication: 6232
• a: 12.5761 ± 0.0005 Å
• b: 12.5761 ± 0.0005 Å
• c: 17.6463 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2417 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0233
• Residual factor for significantly intense reflections: 0.0216
• Weighted residual factors for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections included in the refinement: 0.0593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No