Information card for entry 7053100

Structure parameters

• Formula: C15 H58 N4 Ni O24 P6
• Calculated formula: C15 H58 N4 Ni O24 P6
• SMILES: C1(C)(O)P(=O)(O[Ni]23(OP1(=O)O)(OP(=O)(C(C)(O)P(=O)(O)O2)O)OP(=O)(C(C)(O)P(=O)(O)O3)O)O.C[NH2+]C.C[NH+](C)C.O.C[NH2+]C.C[NH2+]C.O.O
• Title of publication: Mixed-solvothermal synthesis, structures, luminescent and surface photovoltage properties of four new transition metal diphosphonates with a 3D supramolecular structure
• Authors of publication: Tian, Hui; Zhu, Yan-Yu; Sun, Zhen-Gang; Tong, Fei; Zhu, Jiang; Chu, Wei; Sun, Shou-Hui; Zheng, Ming-Jing
• Journal of publication: New Journal of Chemistry
• Year of publication: 2013
• Journal volume: 37
• Journal issue: 1
• Pages of publication: 212
• a: 16.6093 ± 0.0007 Å
• b: 16.6093 ± 0.0007 Å
• c: 51.213 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 12235.3 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0654
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1496
• Weighted residual factors for all reflections included in the refinement: 0.1666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No