Information card for entry 7105708

Structure parameters

• Formula: C28 H82 Li2 N12 O2 Zn8
• Calculated formula: C28 H82 Li2 N12 O2 Zn8
• SMILES: [Li]12[O]34([Zn]([NH]5[N]6(C)C)([CH2]1C)[N](C)(C)[NH]1[Zn]4(CC)[N](C)(C)[NH]([Zn]63CC)[Zn]51CC)[Li]1[O]234[Zn]([NH]2[N]5(C)C)([CH2]1C)[N](C)(C)[NH]1[Zn]4(CC)[N](C)(C)[NH]([Zn]53CC)[Zn]21CC
• Title of publication: Enhancement of H2 uptake via fluorination but not lithiation for Zn4N8 and Zn4N6O type clusters.
• Authors of publication: Carl Redshaw; Surajit Jana; Congxiao Shang; Mark Elsegood; Xuesong Lu; Zhengxiao Guo
• Journal of publication: Chem.Commun.
• Year of publication: 2010
• Journal volume: 46
• Pages of publication: 9055
• a: 10.1483 ± 0.0003 Å
• b: 10.8241 ± 0.0003 Å
• c: 13.5695 ± 0.0005 Å
• α: 111.029 ± 0.0018°
• β: 91.4522 ± 0.0017°
• γ: 117.699 ± 0.0019°
• Cell volume: 1198.09 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0836
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No