Information card for entry 7707195

Structure parameters

• Common name: (mu2-carbonatato)-bis(acetonitrile)-bis[1-methyl-4-(2-pyridin-2-ylethyl)-1,4-diazepane-N,N',N"]-di-nickel(II) bis(tetraphenylborate) acetonitrile solvate (1:2)
• Chemical name: (mu2-carbonatato)-bis(acetonitrile)-bis[1-methyl-4-(2-pyridin-2-ylethyl)-1,4-diazepane-N,N',N"]-di-nickel(II) bis(tetraphenylborate) acetonitrile solvate (1:2)
• Formula: C83 H94 B2 N10 Ni2 O3
• Calculated formula: C83 H94 B2 N10 Ni2 O3
• SMILES: [N]12(C)CC[N]3(CCC1)[Ni]12([N]#CC)([O]2[Ni]45([N]#CC)([N]6(CCC[N]4(C)CC6)CCc4[n]5cccc4)[O]=C2O1)[n]1c(cccc1)CC3.C(#N)C.c1([B-](c2ccccc2)(c2ccccc2)c2ccccc2)ccccc1.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: 31.3574 ± 0.0016 Å
• b: 11.0783 ± 0.0005 Å
• c: 21.4842 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7463.3 ± 0.6 ų
• Cell temperature: 291.19 ± 0.18 K
• Ambient diffraction temperature: 291.19 ± 0.18 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.0708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No