Information card for entry 4502008

Structure parameters

• Formula: C168 H437 Cu20 Mo48 N84 Na O266 P6 V36
• Calculated formula: C168 H372 Cu20 Mo48 N84 Na O266 P6 V36
• SMILES: C1[C@@H]([NH2][Cu]2([NH2]1)[NH2]C[C@H]([NH2]2)C)C.[NH2]1[Cu]2([NH2][C@@H](C1)C)([NH2][C@H](C[NH2]2)C)[OH2].[O](=[Mo]1234[O]5[V]67(=O)[O]8[Mo]9%105(=O)O[V]5(=O)(O1)O[Mo]1%11%12(=O)O[V]%13(O[Mo]%14%158(=O)[O]%10P8%10[O]%16%17[V]%18%19(=O)(O%15)O[Mo]%15%20%17(=O)[O]%17[V]%21(=O)([O]1[Mo](=O)(O5)(O[V](=O)(O3)(O[Mo](=O)([O]26)([O]7%14)(O%18)[O]4%10)O%20)([O]%15%21)[O]%128)[O]%11[Mo]%16%17(=O)(O%13)O%19)(O9)=O)[Cu]12([NH2]C[C@@H](C)[NH2]1)[NH2]C[C@H](C)[NH2]2.c1cccc2c3cccc[n]3[Cu]34([n]12)([n]1ccccc1c1cccc[n]31)[n]1ccccc1c1cccc[n]41.[Na]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].C1[C@@H](C)[NH2][Cu]2([NH2]1)([NH2]C[C@H](C)[NH2]2)[O]=[Mo]1234[O]5[V]67(=O)[O]8[Mo]9%105(=O)O[V]5(=O)(O2)O[Mo]2%11%12(=O)[O]%13[V]%14%15(=O)[O]%16[Mo]%17%18%19(=O)O[V]%20(=O)(O[Mo]%13%16(=O)(O5)[O]%12P5%12[O]%13%19[V]%16%19(=O)(O[Mo]8(=O)(O%20)([O]7[Mo](=O)([O]16)(O[V](=O)(O3)(O2)O[Mo]%13(=O)([O]%14%17)(O%16)[O]%11%15)(O%19)[O]4%12)[O]%105)O%18)O9.C1[C@@H](C)[NH2][Cu]2([NH2]1)([NH2]C[C@H](C)[NH2]2)[O]=[Mo]1234[O]5[V]67(=O)[O]8[Mo]9%105(=O)O[V]5(=O)(O2)O[Mo]2%11%12(=O)[O]%13[V]%14%15(=O)[O]%16[Mo]%17%18%19(=O)O[V]%20(=O)(O[Mo]%13%16(=O)(O5)[O]%12P5%12[O]%13%19[V]%16%19(=O)(O[Mo]8(=O)(O%20)([O]7[Mo](=O)([O]16)(O[V](=O)(O3)(O2)O[Mo]%13(=O)([O]%14%17)(O%16)[O]%11%15)(O%19)[O]4%12)[O]%105)O%18)O9.C1[C@H](C)[NH2][Cu]2([NH2]1)([NH2]C[C@@H](C)[NH2]2)[O]=[Mo]1234[O]5[V]67(=O)[O]8[Mo]9%105(=O)O[V]5(=O)(O2)O[Mo]2%11%12(=O)[O]%13[V]%14%15(=O)[O]%16[Mo]%17%18%19(=O)O[V]%20(=O)(O[Mo]%13%16(=O)(O5)[O]%12P5%12[O]%13%19[V]%16%19(=O)(O[Mo]8(=O)(O%20)([O]7[Mo](=O)([O]16)(O[V](=O)(O3)(O2)O[Mo]%13(=O)([O]%14%17)(O%16)[O]%11%15)(O%19)[O]4%12)[O]%105)O%18)O9.C1[C@H](C)[NH2][Cu]2([NH2]1)([NH2]C[C@@H](C)[NH2]2)[O]=[Mo]1234[O]5[V]67(=O)[O]8[Mo]9%105(=O)O[V]5(=O)(O2)O[Mo]2%11%12(=O)[O]%13[V]%14%15(=O)[O]%16[Mo]%17%18%19(=O)O[V]%20(=O)(O[Mo]%13%16(=O)(O5)[O]%12P5%12[O]%13%19[V]%16%19(=O)(O[Mo]8(=O)(O%20)([O]7[Mo](=O)([O]16)(O[V](=O)(O3)(O2)O[Mo]%13(=O)([O]%14%17)(O%16)[O]%11%15)(O%19)[O]4%12)[O]%105)O%18)O9.C1[C@H](C)[NH2][Cu]2([NH2]1)([NH2]C[C@@H](C)[NH2]2)[O]=[Mo]1234[O]5[V]67(=O)[O]8[Mo]9%105(=O)O[V]5(=O)(O2)O[Mo]2%11%12(=O)[O]%13[V]%14%15(=O)[O]%16[Mo]%17%18%19(=O)O[V]%20(=O)(O[Mo]%13%16(=O)(O5)[O]%12P5%12[O]%13%19[V]%16%19(=O)(O[Mo]8(=O)(O%20)([O]7[Mo](=O)([O]16)(O[V](=O)(O3)(O2)O[Mo]%13(=O)([O]%14%17)(O%16)[O]%11%15)(O%19)[O]4%12)[O]%105)O%18)O9.C1[C@H](C)[NH2][Cu]2([NH2]1)[NH2]C[C@H]([NH2]2)C.C1[C@H](C)[NH2][Cu]2([NH2]1)[NH2]C[C@H]([NH2]2)C.C1[C@@H](C)[NH2][Cu]2([NH2]1)[NH2]C[C@@H]([NH2]2)C.C1[C@@H](C)[NH2][Cu]2([NH2]1)[NH2]C[C@@H]([NH2]2)C.C1[C@@H](C)[NH2][Cu]2([NH2]1)[NH2]C[C@@H]([NH2]2)C.[NH2]1C[C@@H](C)[NH2][Cu]21([NH2][C@H](C[NH2]2)C)[OH2].[NH2]1C[C@@H](C)[NH2][Cu]21([NH2][C@H](C[NH2]2)C)[OH2].[NH2]1C[C@H](C)[NH2][Cu]21([NH2][C@@H](C[NH2]2)C)[OH2].[NH2]1C[C@H](C)[NH2][Cu]21([NH2][C@@H](C[NH2]2)C)[OH2].[NH2]1C[C@H](C)[NH2][Cu]21([NH2][C@@H](C[NH2]2)C)[OH2].c1cccc2c3cccc[n]3[Cu]34([n]12)([n]1ccccc1c1cccc[n]41)[n]1ccccc1c1cccc[n]31.O.O
• Title of publication: A Novel Ring-Shaped Phosphovanadomolybdate Built by Bicapped Pseudo-Keggin Clusters and Copper(II) Complexes
• Authors of publication: Niu, Jingyang; Chen, Guo; Zhao, Junwei; Yu, Chunfa; Ma, Pengtao; Wang, Jingping
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 11
• Pages of publication: 4689
• a: 33.472 ± 0.002 Å
• b: 33.472 Å
• c: 12.6911 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 12313.8 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 9
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.1517
• Residual factor for significantly intense reflections: 0.0891
• Weighted residual factors for significantly intense reflections: 0.2062
• Weighted residual factors for all reflections included in the refinement: 0.2441
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No