Information card for entry 7000936

Structure parameters

• Formula: C92 H108 Cl4 Cu4 Mo4 O16 P4 S8
• Calculated formula: C92 H108 Cl4 Cu4 Mo4 O16 P4 S8
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Mo]167892345[S]2[Cu]345%107[P](CC[P](c7ccccc7)(c7ccccc7)[Cu]7%11%12%13%14[S]%15[Cu]%16%17%18%12([P](CC[P]([Cu]%12%19825[S]3[Mo]23589%10%19([S]14)([S]6%12)[c]1([c]8([c]5([c]3([c]21C)C)C)C)C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[S]7[Mo]123456%14%18([S]%16[Mo]789%10%13%15%176([c]6([c]7([c]8([c]9([c]%106C)C)C)C)C)[S]%111)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C)(c1ccccc1)c1ccccc1)C)C)C)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: From trans-[(η5-C5Me5)2Mo2S2(μ-S)2] to [(η5-C5Me5)2Mo2(μ3-S)4(CuMeCN)2]2+ to [(η5-C5Me5)2Mo2(μ3-S)4Cu2]-based polymeric and dimeric clusters: syntheses, structures and enhanced third-order non-linear optical performances
• Authors of publication: Ren, Zhi-Gang; Yang, Jun-Yi; Song, Ying-Lin; Li, Ni-Ya; Li, Hong-Xi; Chen, Yang; Zhang, Yong; Lang, Jian-Ping
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 14
• Pages of publication: 2578 - 2587
• a: 19.234 ± 0.004 Å
• b: 17.989 ± 0.004 Å
• c: 30.82 ± 0.006 Å
• α: 90°
• β: 100.11 ± 0.03°
• γ: 90°
• Cell volume: 10498 ± 4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1145
• Residual factor for significantly intense reflections: 0.096
• Weighted residual factors for significantly intense reflections: 0.2952
• Weighted residual factors for all reflections included in the refinement: 0.3116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.191
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No