Information card for entry 1517056

Structure parameters

• Formula: C40 H38 N4 Ni O12 P4
• Calculated formula: C40 H38 N4 Ni O12 P4
• SMILES: [Ni]12([O]=P(O)(O)Cc3ccc(CP(=O)(O)O)cc3)([n]3cccc4ccc5ccc[n]1c5c34)([n]1cccc3ccc4ccc[n]2c4c13)[O]=P(O)(O)Cc1ccc(CP(=[O][Ni]23([n]4cccc5ccc6ccc[n]2c6c45)[n]2cccc4ccc5ccc[n]3c5c24)(O)O)cc1.P(=O)([O-])(O)Cc1ccc(cc1)CP(=O)(O)[O-].P(=O)([O-])(O)Cc1ccc(cc1)CP(=O)([O-])O
• Title of publication: Hydrothermal syntheses and structural chemistry of Mn(II), Co(II) and Ni(II) coordination polymers with xylyl-diphosphonate ligands
• Authors of publication: Tiffany M. Smith; Diona Symester; Kathryn Perrin; Jose Vargas; Michael Tichenor; Charles J. O-Connor; Jon Zubieta
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 402
• Pages of publication: 46 - 59
• a: 18.2692 ± 0.0016 Å
• b: 25.477 ± 0.002 Å
• c: 8.5637 ± 0.0008 Å
• α: 90°
• β: 96.733 ± 0.002°
• γ: 90°
• Cell volume: 3958.4 ± 0.6 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0303
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No