Information card for entry 2210506

Structure parameters

• Chemical name: Tris[bis(μ-1,10-phenanthroline-2-olato)dicopper(I)] monosodium trihydrogen β-octamolybdate hemihydrate
• Formula: C72 H46 Cu6 Mo8 N12 Na O32.5
• Calculated formula: C72 H42 Cu6 Mo8 N12 Na O32.5
• SMILES: [n]12cccc3c1c1[n]4c(ccc1cc3)O[Cu]13[Cu]24Oc2[n]3c3c4c(ccc[n]14)ccc3cc2.[n]12cccc3c1c1[n]4c(ccc1cc3)O[Cu]13[Cu]24Oc2[n]3c3c4[n]1cccc4ccc3cc2.O=[Mo]123(=O)O[Mo]45(=O)(=O)O[Mo]67(=O)(=O)[O]814[Mo]14([O]9%10%11[Mo]%12%138([O]6[Mo]%11(O[Mo]%10(O[Mo]9([O]21)(=O)(=O)[O]3%13)(=O)(=O)O%12)(=O)(=O)[O]74)=O)(=O)O5.[Na+].O.O1c2[n]3c4c5[n](cccc5ccc4cc2)[Cu]23Oc3[n]4c5c6c(ccc[n]6[Cu]124)ccc5cc3
• Title of publication: Tris[bis(μ-1,10-phenanthrolin-2-olato)dicopper(I)] monosodium trihydrogen β-octamolybdate hemihydrate
• Authors of publication: Li, Ming-Xue; Ma, Peng-Tao; Wang, Jing-Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: m2661 - m2663
• a: 9.64 ± 0.004 Å
• b: 13.651 ± 0.004 Å
• c: 15.952 ± 0.005 Å
• α: 84.309 ± 0.004°
• β: 78.972 ± 0.004°
• γ: 82.091 ± 0.002°
• Cell volume: 2035.1 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0907
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1442
• Weighted residual factors for all reflections included in the refinement: 0.1586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes