Information card for entry 1550127

Structure parameters

• Formula: C36 H60 N12 Na O79 Rh4 S12 Zn4
• Calculated formula: C36 H60 N12 Na0.9999 O79 Rh4 S12 Zn4
• SMILES: C1[C@@H](C(=O)[O-])[NH2][Rh]2345[S]1[Zn]16[O]78[Zn]9([S]%10C[C@H]([NH2][Rh]%11%12%10([NH2][C@@H](C[S]1%11)C(=O)[O-])[NH2][C@@H](C[S]%12[Zn]18[S]8[Rh]%10%11([NH2][C@@H](C[S]%10[Zn]7([S]4C[C@@H](C(=O)[O-])[NH2]2)[S]2[Rh]47([NH2][C@@H](C[S]94)C(=O)[O-])([NH2][C@@H](C[S]17)C(=O)[O-])[NH2][C@@H](C2)C(=O)[O-])C(=O)[O-])([NH2][C@@H](C8)C(=O)[O-])[NH2][C@@H](C[S]6%11)C(=O)[O-])C(=O)[O-])C(=O)[O-])[S]5C[C@@H](C(=O)[O-])[NH2]3.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Mobility of hydrated alkali metal ions in metallosupramolecular ionic crystals
• Authors of publication: Yoshinari, Nobuto; Yamashita, Satoshi; Fukuda, Yosuke; Nakazawa, Yasuhiro; Konno, Takumi
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 23.574 ± 0.007 Å
• b: 23.574 ± 0.007 Å
• c: 23.574 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13101 ± 7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 198
• Hermann-Mauguin space group symbol: P 21 3
• Hall space group symbol: P 2ac 2ab 3
• Residual factor for all reflections: 0.1254
• Residual factor for significantly intense reflections: 0.1054
• Weighted residual factors for significantly intense reflections: 0.2571
• Weighted residual factors for all reflections included in the refinement: 0.282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.7009 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No