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Information card for entry 7707196
Preview
| Coordinates | 7707196.cif |
|---|---|
| Original paper (by DOI) | HTML |
| 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 CO<sub>2</sub> 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 267185 (current) | 2021-07-05 | cif/ Updating files of 7707193, 7707194, 7707195, 7707196 Original log message: Adding full bibliography for 7707193--7707196.cif. |
7707196.cif |
| 264567 | 2021-04-27 | cif/ Adding structures of 7707193, 7707194, 7707195, 7707196 via cif-deposit CGI script. |
7707196.cif |
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Users of the data should acknowledge the original authors of the
structural data.