Information card for entry 1564233

Structure parameters

• Formula: C112 H172 Ag3 Au6 N9 O38 P6 S6
• Calculated formula: C112 H138 Ag3 Au6 N7.5 O16.5 P6 S6
• SMILES: [S]1(C(C)(C)[C@@H]([NH3+])C(=O)[O-])[Ag]2[S](C(C)(C)[C@@H]([NH3+])C(=O)O2)[Au][P](c2ccccc2)(c2ccccc2)CC2(C[P](c3ccccc3)(c3ccccc3)[Au][S](C(C)(C)[C@@H]([NH3+])C(=O)[O-])[Ag]3[S](C(C)(C)[C@@H]([NH3+])C(=O)O3)[Au][P](c3ccccc3)(c3ccccc3)CC(C[P](c3ccccc3)(c3ccccc3)[Au]1)(C[P](c1ccccc1)(c1ccccc1)[Au][S]1C(C)(C)[C@@H]([NH3+])C(=O)O[Ag]31[S](C(C)(C)[C@@H]([NH3+])C(=O)O3)[Au][P](c1ccccc1)(c1ccccc1)C2)C)C.N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: A mesoporous ionic solid with 272 AuI6AgI3CuII3 complex cations in a super huge crystal lattice
• Authors of publication: Takeda, Hiroto; Kojima, Tatsuhiro; Yoshinari, Nobuto; Konno, Takumi
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 30.1406 ± 0.0004 Å
• b: 32.9119 ± 0.0005 Å
• c: 33.4887 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 33220.3 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0773
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.6 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No