Information card for entry 7022069

Structure parameters

• Formula: C14 H86 Mn Mo12 N14 O68 P8
• Calculated formula: C14 H82 Mn Mo12 N14 O68 P8
• SMILES: C(C[NH3+])[NH3+].C(C[NH3+])[NH3+].[NH3+]CC[NH3+].[NH3+]CC[NH3+].[O]12[Mo]3456(O[Mo]7826(O[Mo]269(O[Mo]%10%11%126([O]2[Mn]261([O]1[Mo]%13%14(O[Mo]1%13(=O)(OP(=O)(O3)=O)([O]4P(=O)([O]89)[O]%12%14)O5)(=O)(O%11)OP(=O)(O%10)=O)[O]1[Mo]3458(O[Mo]9%1014(OP(=O)(O[Mo]14%11([O]2[Mo]2%124(O1)(O[Mo]14%13(O[Mo]4([O]61)(O3)([O]8P(=O)([O]9%11)[O]%12%13)(=O)OP(=O)(O5)=O)(OP(=O)(O2)=O)=O)=O)(=O)O%10)=O)=O)=O)=O)(=O)OP(=O)(O7)=O)=O)=O.O.O.O.C(C[NH3+])[NH3+].C(C[NH3+])[NH3+].C(C[NH3+])[NH3+].O.O.O
• Title of publication: Transition metal-induced self-assembly of small molybdenum clusters.
• Authors of publication: Zhang, Weisong; Gong, Jingjing; Zhang, Lili; Yang, Yanan; Liu, Yang; Zhang, Hengchao; Zhang, Guangju; Dong, Huan; Hu, Hailiang; Zhao, Fangfang; Kang, Zhenhui
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 5
• Pages of publication: 1760 - 1769
• a: 11.8758 ± 0.0006 Å
• b: 13.3881 ± 0.0007 Å
• c: 13.862 ± 0.0008 Å
• α: 87.005 ± 0.001°
• β: 69.631 ± 0.001°
• γ: 64.754 ± 0.001°
• Cell volume: 1856.75 ± 0.17 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: 0.0281
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.064
• Weighted residual factors for all reflections included in the refinement: 0.0654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No