Information card for entry 7022326

Structure parameters

• Formula: C64 H66 Ag6 N12 O20 S6 Zn2
• Calculated formula: C64 H66 Ag6 N12 O20 S6 Zn2
• SMILES: c1ccc(c2[n]1[Ag]1345[S]6[Ag]789[n]%10cccc(c%10[S]%10[Ag]%1117([n]1cccc(c61)C(=O)O[Zn]1([n]6cccc7c6c6[n]1cccc6cc7)([OH2])[OH2])[S]2[Ag]125[n]5cccc(c5[S]3[Ag]3542[n]2cccc(c2[S]1[Ag]9%10%115[n]1cccc(c1[S]83)C(=O)[O-])C(=O)O[Zn]1([n]2cccc3ccc4ccc[n]1c4c23)([OH2])[OH2])C(=O)[O-])C(=O)[O-])C(=O)[O-].C(C)O.[NH4+].O.C(C)O.[NH4+].O
• Title of publication: Bright-yellow to orange-red thermochromic luminescence of an AgI6-ZnII2 heterometallic aggregate.
• Authors of publication: Sun, Di; Zhang, Liangliang; Lu, Haifeng; Feng, Shengyu; Sun, Daofeng
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 10
• Pages of publication: 3528 - 3532
• a: 12.6846 ± 0.0004 Å
• b: 12.826 ± 0.0004 Å
• c: 13.7071 ± 0.0005 Å
• α: 94.776 ± 0.001°
• β: 108.04 ± 0.001°
• γ: 115.413 ± 0.001°
• Cell volume: 1853.59 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.094
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No