Information card for entry 2241604

Structure parameters

• Chemical name: Tris[bis(triphenylphosphoranylidene)ammonium] tris(μ~2~-4-chloropyrazolato-κ^2^<i>N</i>:<i>N</i>')-μ~3~-oxido-tris[(nitrato-κ^2^<i>O</i>,<i>O</i>')cuprate(II)] nitrate monohydrate
• Formula: C117 H98 Cl3 Cu3 N13 O14 P6
• Calculated formula: C117 H98 Cl3 Cu3 N13 O14 P6
• SMILES: c1c(Cl)c[n]2n1[Cu]13(n4cc(c[n]4[Cu]45([O]1[Cu]12(n2cc(c[n]42)Cl)ON(=[O]1)=O)ON(=[O]5)=O)Cl)ON(=[O]3)=O.c1(ccccc1)P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.N(=O)(=O)[O-].O.c1(ccccc1)P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: A [Cu~3~(μ~3~-O)]‒pyrazolate metallacycle with terminal nitrate ligands exhibiting point group symmetry 3
• Authors of publication: Mathivathanan, Logesh; Cruz, Raquel; Raptis, Raphael G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 4
• Pages of publication: 492 - 494
• a: 23.038 ± 0.002 Å
• b: 23.038 ± 0.002 Å
• c: 18.4214 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 8467.3 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0466
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes