Information card for entry 7011205

Structure parameters

• Formula: C68 H56 Cu2 Mo N4 P4 S4
• Calculated formula: C68 H56 Cu2 Mo N4 P4 S4
• SMILES: c1(ccccn1)[P](c1ccccc1)(c1ccccc1)[Cu]12([Mo]34(S1)(S2)S[Cu]4([P](c1ccccn1)(c1ccccc1)c1ccccc1)([P](c1ccccn1)(c1ccccc1)c1ccccc1)S3)[P](c1ccccn1)(c1ccccc1)c1ccccc1
• Title of publication: Reactivity of the [MoS4Cu6Br8]4– anion toward polyarylphosphorus ligands: synthesis, characterization and nonlinear optical properties of [MoS4(Cudppf)2]·2DMF·CH3CN and [MoS4Cu2(Ph2PPy)4]
• Authors of publication: Niu, Yun-Yin; Chen, Tian-Niu; Liu, Shi-Xiong; Song, Ying-Lin; Wang, Yu-Xiao; Xue, Zi-Ling; Xin, Xin-Quan
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 9
• Pages of publication: 1980
• a: 17.4276 ± 0.0015 Å
• b: 17.4276 ± 0.0015 Å
• c: 21.3445 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6482.8 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0716
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 0.482
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No