Information card for entry 2014455

Structure parameters

• Chemical name: Poly[bis(2,2'-bipyridyl)bis(μ~3~-hydrogen phosphato)nitrato-di-μ~2~oxo-dicopper(II)vanadium dihydrate]
• Formula: C20 H22 Cu2 N5 O15 P2 V
• Calculated formula: C20 H22 Cu2 N5 O15 P2 V
• SMILES: [Cu]12([n]3ccccc3c3[n]1cccc3)OP(=O)(O)O[V]13(ON(=[O]3)=O)(=[O]2)OP2(O)=[O][Cu]3([O]=1)([n]1ccccc1c1[n]3cccc1)[O]=P1(O)O[V]34(ON(=[O]4)=O)(=[O][Cu]4(O2)(O1)[n]1ccccc1c1[n]4cccc1)OP(=O)(O)O[Cu]1([n]2ccccc2c2[n]1cccc2)[O]=3.O.O.O.O
• Title of publication: Comparative study of two chemically isostructural polymers: [Cu~2~(VO~2~)(HPO~4~)~2~(NO~3~)(bpy)~2~]·2H~2~O/H~3~PO~4~ (bpy is 2,2'-bipyridine)
• Authors of publication: Moreno, Yanko; Vega, Andrés; Spodine, Evgenia; Ushak, Esvetlana; Baggio, Ricardo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 10
• Pages of publication: m484 - m488
• a: 10.5927 ± 0.0013 Å
• b: 12.0359 ± 0.0015 Å
• c: 12.1655 ± 0.0015 Å
• α: 107.09 ± 0.002°
• β: 110.399 ± 0.002°
• γ: 93.876 ± 0.002°
• Cell volume: 1364.3 ± 0.3 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: 0.0697
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 0.829
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes