Information card for entry 4309000

Structure parameters

• Formula: C72 H60 Ag6 I7 K N24 O12
• Calculated formula: C72 H60 Ag6 I7 K N24 O12
• SMILES: c1cc(cc[n]1[Ag]12[I]3456[Ag]([I][Ag]6([I][Ag]5([I][Ag]3([I]2)[n]2ccc(cc2)C(=O)NNC(=O)c2cccnc2)[n]2ccc(cc2)C(=O)NNC(=O)c2cccnc2)[n]2ccc(cc2)C(=O)NNC(=O)c2cccnc2)([n]2ccc(cc2)C(=O)NNC(=O)c2cccnc2)[I][Ag]4([I]1)[n]1ccc(cc1)C(=O)NNC(=O)c1cccnc1)C(=O)NNC(=O)c1cccnc1.[K+]
• Title of publication: Synthesis, Structure, and Large Optical Limiting Effect of the First Coordination Polymeric Cluster Based on an {I@[AgI(inh)]6} Hexagram Block
• Authors of publication: Yunyin Niu; Yinglin Song; Hongwei Hou; Yu Zhu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 2553 - 2559
• a: 20.457 ± 0.003 Å
• b: 20.457 ± 0.003 Å
• c: 18.516 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6711 ± 2 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 7
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections included in the refinement: 0.0683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No