Information card for entry 7011204

Structure parameters

• Formula: C76 H73 Cu2 Fe2 Mo N3 O2 P4 S4
• Calculated formula: C76 H73 Cu2 Fe2 Mo N3 O2 P4 S4
• 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: 13.1267 ± 0.0008 Å
• b: 38.04 ± 0.002 Å
• c: 15.2661 ± 0.0009 Å
• α: 90°
• β: 97.603 ± 0.001°
• γ: 90°
• Cell volume: 7556 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0949
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1682
• Weighted residual factors for all reflections included in the refinement: 0.1922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No