Information card for entry 1516932

Structure parameters

• Formula: C64 H83 B2 Cl N4 Ni2 O9
• Calculated formula: C64 H83 B2 Cl N4 Ni2 O9
• SMILES: [Ni]123([O]4[Ni]56(Cl)([O](CC[N]5(CC4C[N]3(CC[O]1C)CC[O]2C)CC[O]6C)C)[O]=C(N)N)([OH2])[OH2].c1([B-](c2ccccc2)(c2ccccc2)c2ccccc2)ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.O
• Title of publication: Synthesis and structures of urea-coordinated dinickel(II) complexes with binucleating ligand 1,3-bis(N-(2-(dimethylamino)ethyl)-N-methylamino)propan-2-ol (HL1) and its a nalogs
• Authors of publication: Katsura Mochizuki; Junpei Takahashi; Yukiko Ishima; Tomomi Shindo
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 400
• Pages of publication: 151 - 158
• a: 11.765 ± 0.003 Å
• b: 14.412 ± 0.0014 Å
• c: 18.546 ± 0.0018 Å
• α: 95.475 ± 0.008°
• β: 91.001 ± 0.012°
• γ: 93.904 ± 0.012°
• Cell volume: 3122.1 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No