Information card for entry 7125122

Structure parameters

• Formula: C94 H168 Au9 Co6 N18 Na2 O50 S18 Zn
• Calculated formula: C94 H168 Au9 Co6 N18 Na2 O50 S18 Zn
• SMILES: C1([C@H](C(=O)[O-])[NH2][Co]2345[NH2][C@H](C([S]3[Au][S]3C([C@@H]([NH2][Co]673([NH2][C@H](C([S]7[Au][S]5C([C@H](C(O[Zn](OC(=O)C)(OC(=O)C)OC([C@H]3C(C)([S]5[Co]789([NH2][C@H](C(C)(C)[S]8[Au][S]8[Co]%10%11([NH2][C@H](C([S]%10[Au][S]9C([C@@H]([NH2]7)C(=O)[O-])(C)C)(C)C)C(=O)[O-])([NH2][C@H](C([S]%11[Au]5)(C)C)C(=O)[O-])[NH2][C@@H](C(=O)[O-])C8(C)C)C(=O)[O-])[NH2]3)C)=O)=O)[NH2]4)(C)C)(C)C)C(=O)[O-])[NH2][C@H](C([S]6[Au][S]12)(C)C)C(=O)[O-])C(=O)[O-])(C)C)(C)C)C(=O)[O-])(C)C.[NH2]1[C@H](C([S]2[Au][S]3[Co]456([NH2][C@@H](C(=O)[O-])C3(C)C)[NH2][C@@H](C(=O)[O-])C(C)(C)[S]5[Au][S]3[Co]512([NH2][C@H](C([S]5[Au][S]6C(C)(C)[C@H](C(=O)[O-])[NH2]4)(C)C)C(=O)[O-])[NH2][C@@H](C(=O)[O-])C3(C)C)(C)C)C(=O)[O-].[Na]1([OH2])([OH2])([OH2])([OH2])[OH2][Na]([OH2])([OH2])([OH2])([OH2])[OH2]1
• Title of publication: A drastic change in the superhydrophilic crystal porosities of metallosupramolecular structures via a slight change in pH.
• Authors of publication: Surinwong, Sireenart; Yoshinari, Nobuto; Kojima, Tatsuhiro; Konno, Takumi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 87
• Pages of publication: 12893 - 12896
• a: 44.2485 ± 0.0001 Å
• b: 44.2485 ± 0.0001 Å
• c: 28.4446 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 48231.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 178
• Hermann-Mauguin space group symbol: P 61 2 2
• Hall space group symbol: P 61 2 (0 0 5)
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1622
• Weighted residual factors for all reflections included in the refinement: 0.1702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No