Information card for entry 7012814

Structure parameters

• Common name: (2,5-Dimethyl-2,5-diazahexane)(pentane-2,4-dionato)(2-(2'- pyridyl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazol-1-oxy)nickel(ii) Hexafluorophosphate
• Chemical name: (2,5-Dimethyl-2,5-diazahexane)(pentane-2,4-dionato)(2-(2'-pyridyl)-4,4,5,5- tetramethyl-4,5-dihydro-1H-imidazol-1-oxy)nickel(II) Hexafluorophosphate
• Formula: C23 H39 F6 N5 Ni O3 P
• Calculated formula: C23 H39 F6 N5 Ni O3 P
• SMILES: [Ni]123(ON4C(=NC(C4(C)C)(C)C)c4[n]2cccc4)([O]=C(C)C=C(O1)C)[N](CC[N]3(C)C)(C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: A novel linkage isomeric pair of mixed ligand Ni(ii) complexes with IM2py-κ2N,O and IM2py-κ2N,N modes in [Ni(acac)(tmen)(IM2py)]+; synthesis and X-ray structure
• Authors of publication: Tsukahara, Yasunori; Kamatani, Takayuki; Suzuki, Takayoshi; Kaizaki, Sumio
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 7
• Pages of publication: 1276
• a: 15.3779 ± 0.0016 Å
• b: 13.3309 ± 0.0018 Å
• c: 16.5597 ± 0.0015 Å
• α: 90°
• β: 116.377 ± 0.006°
• γ: 90°
• Cell volume: 3041.3 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2131
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1632
• Weighted residual factors for all reflections included in the refinement: 0.2455
• Goodness-of-fit parameter for all reflections included in the refinement: 0.862
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No