Information card for entry 1513007

Structure parameters

• Formula: C42 H62 Cu4 Mo12 N28 Na O71 P8
• Calculated formula: C42 H62 Cu4 Mo12 N28 Na O71 P8
• SMILES: [Mo]12345([Mo]678([O]4[Na]49%10([O]%11[Mo]%12%13([Mo]%14%15%11(O%13)(=O)OP(=O)(O[Mo]%11%13%16([Mo](O%13)([O]4%16)(=O)([O]6P(=O)([O]3%12)[O]%15%11)(OP(=O)(O8)[O-])O7)(O%14)=O)[O-])(O2)(=O)OP(=O)(O1)[O-])[O]1[Mo]2346([Mo]781(O6)([O]1[Mo]6%11([Mo]%12%13(O[Mo]%14%15%16([Mo](O3)([O]4P1(=O)[O]%12%16)(=O)(OP(=O)(O2)[O-])(O%14)[O]9%15)(=O)OP(=O)(O%13)[O-])(=O)(O6)[O]%10%11)(=O)(OP(=O)(O8)[O-])O7)=O)=O)(O5)=O)=O.[Cu](O[Cu]([n]1c[nH]cc1)[n]1c[nH]cc1)([n]1cc[nH]c1)[n]1c[nH]cc1.[Cu]([n]1c[nH]cc1)[n]1c[nH]cc1.[Cu]([n]1c[nH]cc1)[n]1c[nH]cc1.O.O.O.O.O.O.O.O.[nH]1c[nH+]cc1.[nH]1cc[nH+]c1.[nH]1c[nH+]cc1.[nH]1c[nH+]cc1.[nH]1cc[nH+]c1.[nH]1c[nH+]cc1
• Title of publication: Crystallization of phosphomolybdate clusters mediated by copper azole complexes: Influence of pH and temperature
• Authors of publication: Jency Thomas; Dinesh Kumar; Arunachalam Ramanan
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 396
• Pages of publication: 126 - 135
• a: 15.141 ± 0.002 Å
• b: 15.335 ± 0.002 Å
• c: 15.446 ± 0.003 Å
• α: 111.197 ± 0.002°
• β: 90.176 ± 0.003°
• γ: 119.109 ± 0.002°
• Cell volume: 2850 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0971
• Residual factor for significantly intense reflections: 0.0827
• Weighted residual factors for significantly intense reflections: 0.1842
• Weighted residual factors for all reflections included in the refinement: 0.1906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.361
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No