Information card for entry 4311973

Structure parameters

• Formula: C12 H40 N4 Ni2 O18 P4
• Calculated formula: C12 H40 N4 Ni2 O18 P4
• SMILES: C1P(=O)(O[Ni]2345[N]6(CP(=O)([O-])O)CC[N]12CC[N]4(CC[N]3(CP(=O)(O5)O)CC6)CP(=O)([O-])O)O.[OH2][Ni]([OH2])([OH2])([OH2])([OH2])[OH2]
• Title of publication: DOTP-Manganese and -Nickel Complexes: from a Tetrahedral Network with 12-Membered Rings to an Ionic Phosphonate
• Authors of publication: Kong; Dmitri G. Medvedev; Abraham Clearfield
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 7308 - 7314
• a: 21.5524 ± 0.0014 Å
• b: 6.7015 ± 0.0005 Å
• c: 18.6491 ± 0.0012 Å
• α: 90°
• β: 90.366 ± 0.001°
• γ: 90°
• Cell volume: 2693.5 ± 0.3 ų
• Cell temperature: 383 ± 2 K
• Ambient diffraction temperature: 383 ± 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: 0.0397
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No