Information card for entry 7205074

Structure parameters

• Formula: C48 H92 Cu5 Mo10 N32 O70 P4
• Calculated formula: C48 H92 Cu5 Mo10 N32 O70 P4
• SMILES: c1c[n]2c(c3[nH]cc[n]3[Cu]32([n]2c([nH]cc2)c2[n]3cc[nH]2)[O]=[Mo]234([O]5P6([O]7[Mo]89(O[Mo]([O]3P(=O)([O]3[Mo]7(O[Mo]53(O2)(=O)=O)(O8)(=O)=O)O9)(O4)(=O)(O6)=O)(=O)=O)=[O][Cu]2([n]3c([nH]cc3)c3[n]2cc[nH]3)([OH2])[OH2])=O)[nH]1.c1c[nH]c2c3[n](cc[nH]3)[Cu]3([n]12)[n]1c(c2[n]3cc[nH]2)[nH]cc1.O.O.O.O.O.O.O.O.O.O.c1c[n]2c(c3[nH]cc[n]3[Cu]32([n]2c(c4[n]3cc[nH]4)[nH]cc2)[O]=[Mo]234([O]5P6([O]7[Mo]89(O[Mo]([O]3P(=O)([O]3[Mo]7(O[Mo]53(O2)(=O)=O)(O8)(=O)=O)O9)(O4)(=O)(O6)=O)(=O)=O)=[O][Cu]2([n]3c([nH]cc3)c3[n]2cc[nH]3)([OH2])[OH2])=O)[nH]1.O.O.O.O.O.O.O.O.O.O
• Title of publication: Inorganic‒organic hybrids constructed from heteropolymolybdate anions and copper‒organic fragments: syntheses, structures and properties
• Authors of publication: Jin, Hai-Juan; Zhou, Bai-Bin; Yu, Yang; Zhao, Zhi-Feng; Su, Zhan-Hua
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 2
• Pages of publication: 585
• a: 11.9385 ± 0.0004 Å
• b: 12.8328 ± 0.0004 Å
• c: 19.2691 ± 0.0006 Å
• α: 78.616 ± 0.001°
• β: 77.813 ± 0.001°
• γ: 71.08°
• Cell volume: 2703.01 ± 0.15 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No