Information card for entry 7210183

Structure parameters

• Formula: C8 H27 N6 O46 P W12
• Calculated formula: C8 H12 N6 O40 P W12
• SMILES: P123=[O]45[W]678(O[W]9%10%11(O[W]%12%13%14(=O)O[W]%15%16%17(O[W]4(O%12)(=O)(O[W]45(=O)(O[W]5%12(=O)(O%15)[O]1%17[W]1(O[W](O[W]%15%17(O[W]%18(=O)(O[W](=O)(O4)(O%15)([O]3%17%18)O%12)(O6)O9)(=O)O1)(=O)([O]2%10%13)(O%11)O%14)(=O)(O%16)O5)O7)O8)=O)=O)=O.n1(ncnc1)CCCCn1ncnc1
• Title of publication: A series of 3D PW12O403−-based AgI‒bis(triazole) complexes containing different multinuclear loops: syntheses, structures and properties
• Authors of publication: Wang, Xiuli; Zhao, Dan; Tian, Aixiang; Ying, Jun
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 22
• Pages of publication: 4516
• a: 20.252 ± 0.002 Å
• b: 13.5088 ± 0.0014 Å
• c: 38.953 ± 0.004 Å
• α: 90°
• β: 105.07°
• γ: 90°
• Cell volume: 10290.3 ± 1.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0658
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0711
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No