Information card for entry 7707196

Structure parameters

• Common name: (mu2-carbonatato)-acetonitrile-aqua-bis[1-methyl-4-(2-pyridin-2-ylmethyl)-1,4-diazepane-N,N',N"]-di-nickel(II) bis(tetraphenylborate) acetonitrile solvate hydrate
• Chemical name: (mu2-carbonatato)-acetonitrile-aqua-bis[1-methyl-4-(2-pyridin-2-ylmethyl)-1,4-diazepane-N,N',N"]-di-nickel(II) bis(tetraphenylborate) acetonitrile solvate hydrate
• Formula: C77 H86 B2 N8 Ni2 O4
• Calculated formula: C77 H86 B2 N8 Ni2 O4
• SMILES: [Ni]123([O]4[Ni]56([O]=C4O1)([n]1ccccc1C[N]15CCC[N]6(C)CC1)[N]#CC)([OH2])[n]1ccccc1C[N]12CCC[N]3(CC1)C.c1ccccc1[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.N#CC
• Title of publication: Fixation of atmospheric CO₂ as C1-feedstock by nickel(ii) complexes.
• Authors of publication: Muthuramalingam, Sethuraman; Velusamy, Marappan; Mayilmurugan, Ramasamy
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 23
• Pages of publication: 7984 - 7994
• a: 13.9721 ± 0.0005 Å
• b: 14.2148 ± 0.0005 Å
• c: 20.9208 ± 0.0007 Å
• α: 92.908 ± 0.003°
• β: 106.598 ± 0.003°
• γ: 113.393 ± 0.003°
• Cell volume: 3590.4 ± 0.3 ų
• Cell temperature: 291.3 ± 0.2 K
• Ambient diffraction temperature: 291.3 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0781
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No