Information card for entry 7002665

Structure parameters

• Formula: C18 H70 N12 Ni3 O45 P W12
• Calculated formula: C18 H60 N12 Ni3 O45 P W12
• SMILES: C[C@H]1C[NH2][Ni]2([NH2]1)([NH2]C[C@@H](C)[NH2]2)([OH2])[OH2].[C@@H]1([NH2][Ni]2([NH2][C@@H](C[NH2]2)C)[NH2]C1)C.[O]123P45=[O]6[W]789(=O)O[W]%10%111(=O)O[W]1%12(=O)(O[W]%13%14%15(=O)O[W]%16%17%18(=O)O[W]%19%20(=O)(O[W](O%13)(O1)([O]4%12%15)(=O)O[W]2(=O)(O[W]13(=O)(O[W]6(O[W](O%14)(=O)(O8)O%16)(O9)(=O)O[W](O%17)(O1)(=O)O%20)O%10)(O%19)O%11)[O]5%18)O7.O.C[C@H]1C[NH2][Ni]2([NH2]1)([NH2]C[C@@H](C)[NH2]2)([OH2])[OH2].C[C@H]1C[NH2][Ni]2([NH2]1)([NH2]C[C@@H](C)[NH2]2)([OH2])[OH2].[C@H]1([NH2][Ni]2([NH2][C@H](C[NH2]2)C)[NH2]C1)C.[O]123P45=[O]6[W]789(=O)O[W]%10%111(=O)O[W]1%12(=O)(O[W]%13%14%15(=O)O[W]%16%17%18(=O)O[W]%19%20(=O)(O[W](O%13)(O1)([O]4%12%15)(=O)O[W]2(=O)(O[W]13(=O)(O[W]6(O[W](O%14)(=O)(O8)O%16)(O9)(=O)O[W](O%17)(O1)(=O)O%20)O%10)(O%19)O%11)[O]5%18)O7.O.C[C@H]1C[NH2][Ni]2([NH2]1)([NH2]C[C@@H](C)[NH2]2)([OH2])[OH2]
• Title of publication: Steric hindrance-dependent rational design and synthesis of three new Keggin-based supramolecular networks
• Authors of publication: Zhang, Xiao; Yi, Zhihui; Zhao, Liyan; Chen, Qian; Gu, Xianmo; Xu, Jiqing; Wang, Xiaolin; Yang, Chao; Xu, Xianzhu; Xia, Wujiong
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 42
• Pages of publication: 9198
• a: 12.6446 ± 0.0009 Å
• b: 22.018 ± 0.0015 Å
• c: 22.6442 ± 0.0016 Å
• α: 90°
• β: 92.179 ± 0.001°
• γ: 90°
• Cell volume: 6299.8 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0589
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No