Information card for entry 7213580

Structure parameters

• Formula: C48 H52 Cu2 Mo5 N8 O27 P2
• Calculated formula: C48 H46 Cu2 Mo5 N8 O24 P2
• Title of publication: Solid state coordination chemistry of oxomolybdenum‒organodiphosphonate materials: consequences of introducing xylyldiphosphonate components
• Authors of publication: Smith, Tiffany M.; Perkins, Kathryn; Symester, Diona; Freund, Steve R.; Vargas, Jose; Spinu, Leonard; Zubieta, Jon
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 2
• Pages of publication: 191
• a: 13.0366 ± 0.0013 Å
• b: 13.0703 ± 0.0013 Å
• c: 20.989 ± 0.002 Å
• α: 76.271 ± 0.003°
• β: 85.514 ± 0.003°
• γ: 60.541 ± 0.003°
• Cell volume: 3021.9 ± 0.5 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0678
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1376
• Weighted residual factors for all reflections included in the refinement: 0.1533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No