Information card for entry 7013427

Structure parameters

• Formula: C54 H108 Br Mo3 N3 O12 S7
• Calculated formula: C54.001 Br Mo3 N3 O12 S7
• Title of publication: Synthesis and third-order nonlinear optical properties of [Mo3(�3-S)(�2-S2)3]4+ clusters with maleonitriledithiolate, oxalate and thiocyanate ligands
• Authors of publication: Garriga, Juan Manuel; Llusar, Rosa; Uriel, Santiago; Vicent, Cristian; Usher, Alistair J.; Lucas, Nigel T.; Humphrey, Mark G.; Samoc, Marek
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 23
• Pages of publication: 4546
• a: 25.229 ± 0.009 Å
• b: 23.162 ± 0.008 Å
• c: 12.495 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7302 ± 5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0811
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1475
• Weighted residual factors for all reflections included in the refinement: 0.1591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No