Information card for entry 2233027

Structure parameters

• Chemical name: (<i>meso</i>-5,5,7,12,12,14-Hexamethyl-1,4,8,11- tetraazacyclotetradecane)nickel(II) bis[<i>O</i>,<i>O</i>'-(1,2-phenylene) dithiophosphate]
• Formula: C28 H44 N4 Ni O4 P2 S4
• Calculated formula: C28 H44 N4 Ni O4 P2 S4
• SMILES: C1C[NH]2[C@H](CC(C)(C)[NH]3[Ni]42[NH]1C(C)(C[C@@H](C)[NH]4CC3)C)C.c12OP(Oc1cccc2)(=S)[S-].c12OP(Oc1cccc2)(=S)[S-]
• Title of publication: (<i>meso</i>-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane)nickel(II) bis[<i>O</i>,<i>O</i>'-(1,2-phenylene) dithiophosphate]
• Authors of publication: Zou, Li-Ke; Lu, Yan; Cheng, Jie; He, Xi-Yang; Xie, Bin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: m1902
• a: 9.0012 ± 0.0015 Å
• b: 20.5 ± 0.003 Å
• c: 9.6682 ± 0.0017 Å
• α: 90°
• β: 101.029 ± 0.003°
• γ: 90°
• Cell volume: 1751.1 ± 0.5 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0485
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes