Information card for entry 7213584

Structure parameters

• Formula: C56 H58 Mo6 N12 Ni2 O33 P2
• Calculated formula: C56 H56 Mo6 N12 Ni2 O33 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: 14.3824 ± 0.0013 Å
• b: 23.955 ± 0.002 Å
• c: 20.6777 ± 0.0019 Å
• α: 90°
• β: 100.325 ± 0.002°
• γ: 90°
• Cell volume: 7008.7 ± 1.1 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0909
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No