Information card for entry 7232169

Structure parameters

• Formula: C24 H91 Mo12 N12 Na O66 P8
• Calculated formula: C24 H91 Mo12 N12 Na O66 P8
• SMILES: [Mo]12345([Mo]678([O]9[Mo]%10%11%12([Mo]%13%14%15([O]%16[Mo]%17%18([Mo]([O]1P9%16=[O])([OH]2)(O%17)([O]%18[Na]12([O]56)([O]%11%15)[O]5[Mo]69%11%15([Mo]%16%175([O]5[Mo]%18%19([O]%12P(=O)(O8)O)([Mo]8%12([O]%20[Mo]%21%22([Mo]([O]6P5%20=O)([OH]9)(O%21)([O]1%22)(OP(=O)(O%15)O)=O)([OH]8)(OP(=O)(O%12)[O-])=O)(O%18)([O]2%19)=O)([OH]%16)(OP(=O)(O%17)O)=O)(O%11)=O)=O)(OP(=O)(O4)O)=O)([OH]%13)(OP(=O)(O%14)[O-])=O)(O%10)=O)([OH]7)=O)(O3)=O)=O.[NH2+]1CC[NH+](CC1)CC[NH3+].[NH2+]1CC[NH+](CC1)CC[NH3+].O.O.[NH2+]1CC[NH+](CC1)CC[NH3+].[NH2+]1CC[NH+](CC1)CC[NH3+].O.O
• Title of publication: Assembling [M(P4Mo6)2] (M = Na, Mn, Na/Cu) dimeric clusters via transition metal/sodium ions into 0D to 3D phosphomolybdates
• Authors of publication: Li, Wei; Zhu, Jian-Nan; Shen, Nan-Nan; Xiong, Wei-Wei; Huang, Xiao-Ying
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 6
• Pages of publication: 971
• a: 12.5982 ± 0.0013 Å
• b: 13.295 ± 0.003 Å
• c: 13.5974 ± 0.0012 Å
• α: 114.779 ± 0.015°
• β: 99.377 ± 0.009°
• γ: 100.412 ± 0.012°
• Cell volume: 1959.7 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1233
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No