Information card for entry 2210490

Structure parameters

• Chemical name: 1,10-phenanthrolinium bis(1,10-phenanthroline)copper(I) dodecamolybdophosphate, (C~12~H~10~N~2~)[Cu(C~12~H~8~N~2~)~2~][PMo~12~O~40~]
• Formula: C36 H26 Cu Mo12 N6 O40 P
• Calculated formula: C36 H24 Cu Mo12 N6 O40 P
• SMILES: [Cu]12([n]3cccc4c3c3[n]1cccc3cc4)[n]1cccc3c1c1[n]2cccc1cc3.P123=[O]45[Mo]678(=O)O[Mo]9%104(=O)O[Mo]4%11%12(=O)O[Mo]%13%14(=O)(O[Mo]%15(=O)(O4)(O[Mo]4%16%17(=O)O[Mo]%18(=O)(O%11)(O[Mo]%11(=O)(O[Mo]5(=O)(O[Mo]5%19(=O)(O%11)O[Mo]%11(=O)(O%15)(O[Mo](=O)(O6)(O%13)(O5)[O]2%19%11)O4)(O8)O9)(O%16)[O]1%17%18)O%10)[O]3%12%14)O7.n1cccc2c1c1ncccc1cc2
• Title of publication: A new hybrid Keggin-type molybdophosphate: (H~2~phen)[Cu(phen)~2~][PMo~12~O~40~]
• Authors of publication: Yu, Li; Bi, Dong-Qin; Wang, Jing-Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: m2570 - m2572
• a: 12.2382 ± 0.0015 Å
• b: 21.031 ± 0.003 Å
• c: 22.14 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5698.4 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0308
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0457
• Weighted residual factors for all reflections included in the refinement: 0.0473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes