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Information card for entry 7040088
Preview
Coordinates | 7040088.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C96 H154 Cl4 N14 Ni8 O56 |
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Calculated formula | C96 H154 Cl4 N14 Ni8 O56 |
SMILES | c1cccc2CC[N]34CCC5=[O][Ni]64([n]12)([O]1C(=[O][Ni]2471[n]1ccccc1CC[N]14CCC(O2)=[O][Ni]2489[N](CCc%10[n]4cccc%10)(CCC(=[O]2)O6)CCC(=[O]9)O[Ni]([O]=C2CC[N]46CCc9cccc[n]9[Ni]96(O2)([O]2C(=[O][Ni]26%10%11[n]2ccccc2CC[N]%10(CCC(O6)=[O][Ni]26%10([O]=C(O7)CC1)[n]1ccccc1CC[N]2(CCC(O6)=[O]9)CCC(O%10)=[O][Ni](O5)([OH2])([OH2])([O]=CN(C)C)[OH]C)CCC(O%11)=[O]8)CC4)[OH2])([OH2])([OH2])([OH]C)[O]=CN(C)C)CC3)[OH2].CC(=O)OCC.CO.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].CC(=O)OCC.CO.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-] |
Title of publication | A carboxylate-bridged Ni cluster with a distorted cubane topology: structure, magnetism and density functional studies. |
Authors of publication | Arora, Himanshu; Cano, Joan; Lloret, Francesc; Mukherjee, Rabindranath |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2016 |
Journal volume | 45 |
Journal issue | 36 |
Pages of publication | 14174 - 14183 |
a | 13.536 ± 0.005 Å |
b | 15.627 ± 0.005 Å |
c | 15.848 ± 0.005 Å |
α | 102.096 ± 0.005° |
β | 106.057 ± 0.005° |
γ | 103.057 ± 0.005° |
Cell volume | 3002.8 ± 1.8 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.132 |
Residual factor for significantly intense reflections | 0.0814 |
Weighted residual factors for significantly intense reflections | 0.2015 |
Weighted residual factors for all reflections included in the refinement | 0.2791 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.111 |
Diffraction radiation wavelength | 0.71069 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7040088.html
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