Information card for entry 7205682

Structure parameters

• Formula: C56 H74 Mo10 N16 Na2 O50 P4
• Calculated formula: C56 H56 Mo10 N16 Na2 O50 P4
• SMILES: [Na]1234([O]=[Mo]567(O[Mo]89%10([O]7P7(=O)[O]%11[Mo]%12(O5)(O[Mo]5%11(O[Mo]([O]5P(=O)([O]16%12)[O]9[Na]15([O]=8)([O]=[Mo]689(O[Mo]%11%12([O]9P9(=O)[O]%13[Mo]%14(O6)(O[Mo]6%13(O[Mo]([O]6P(=O)([O]18%14)[O]4%11)(O9)(O%12)(=O)=O)(=O)=O)(=O)=[O]5)(=[O]3)=O)=O)[OH2])(O7)(O%10)(=O)=O)(=O)=O)(=O)=[O]2)=O)=O)[OH2].n1ccn(c1)Cc1ccc(cc1)Cn1cncc1.n1ccn(c1)Cc1ccc(cc1)Cn1cncc1.n1ccn(c1)Cc1ccc(cc1)Cn1cncc1.O.n1ccn(c1)Cc1ccc(cc1)Cn1cncc1.O
• Title of publication: Controllable self-assembly of four new metal–organic frameworks based on different phosphomolybdate clusters by altering the molar ratio of H3PO4 and Na2MoO4
• Authors of publication: Meng, Jing-Xin; Lu, Ying; Li, Yang-Guang; Fu, Hai; Wang, En-Bo
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 7
• Pages of publication: 2479
• a: 11.467 ± 0.002 Å
• b: 12.372 ± 0.003 Å
• c: 16.851 ± 0.003 Å
• α: 70.23 ± 0.03°
• β: 81.19 ± 0.03°
• γ: 88.27 ± 0.03°
• Cell volume: 2222.6 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0703
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1408
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No