Information card for entry 7036669

Structure parameters

• Formula: C40 H74 Ir4 N21 O40 P W12
• Calculated formula: C40 H64 Ir4 N16 O40 P W12
• SMILES: [Ir]1([Ir]2([Ir]([Ir]12(=C1N(C)C=CN1C)=C1N(C)C=CN1C)(=C1N(C)C=CN1C)=C1N(C)C=CN1C)(=C1N(C)C=CN1C)=C1N(C)C=CN1C)(=C1N(C)C=CN1C)=C1N(C)C=CN1C.P123=[O]4[W]567(O[W]89%10([O]3[W]3%11(O[W]%12%13%14([O]%151[W](O6)(O%12)(O%10)(=O)O[W]1%15(O%13)(=O)O[W]6%10(O[W]%12(O[W](O%11)(O9)(=O)O[W](O%12)(=O)(O[W]4(O1)(O7)(O6)=O)O5)(=O)O[W](O2)(O3)(O%10)(=O)O%14)=O)=O)(O8)=O)=O)=O
• Title of publication: Gel-assisted crystallization of [Ir4(IMe)7(CO)H10](2+) and [Ir4(IMe)8H9](3+) clusters derived from catalytic glycerol dehydrogenation.
• Authors of publication: Sharninghausen, Liam S.; Mercado, Brandon Q.; Crabtree, Robert H.; Balcells, David; Campos, Jesús
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 42
• Pages of publication: 18403 - 18410
• a: 11.702 ± 0.0003 Å
• b: 36.5532 ± 0.0008 Å
• c: 22.0062 ± 0.0015 Å
• α: 90°
• β: 96.138 ± 0.007°
• γ: 90°
• Cell volume: 9359.1 ± 0.7 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 7
• 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: 0.1422
• Residual factor for significantly intense reflections: 0.1075
• Weighted residual factors for significantly intense reflections: 0.3096
• Weighted residual factors for all reflections included in the refinement: 0.3353
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No