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Information card for entry 7019181
Preview
| Coordinates | 7019181.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C56 H48 N8 Ni O4 P2 S4 |
|---|---|
| Calculated formula | C56 H48 N8 Ni O4 P2 S4 |
| SMILES | COP(c1ccc(cc1)OC)(S[Ni]12([n]3nc(c(nc3c3[n]2cccc3)c2ccccc2)c2ccccc2)([n]2ccccc2c2[n]1nc(c(n2)c1ccccc1)c1ccccc1)SP(c1ccc(cc1)OC)(OC)=S)=S |
| Title of publication | Reactivity of phosphonodithioato-dppt Ni(II) mixed ligand complexes with halogens: first example of a metal-coordinating tribromide anion. |
| Authors of publication | Aragoni, M. Carla; Arca, Massimiliano; Coles Neé Huth, Susanne L; Devillanova, Francesco A.; Hursthouse, Michael B.; Isaia, Francesco; Lippolis, Vito |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2012 |
| Journal volume | 41 |
| Journal issue | 22 |
| Pages of publication | 6611 - 6613 |
| a | 9.2767 ± 0.0011 Å |
| b | 10.467 ± 0.002 Å |
| c | 15.0969 ± 0.0013 Å |
| α | 79.283 ± 0.013° |
| β | 84.701 ± 0.008° |
| γ | 65.476 ± 0.016° |
| Cell volume | 1310.2 ± 0.4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0573 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for significantly intense reflections | 0.0918 |
| Weighted residual factors for all reflections included in the refinement | 0.0991 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179895 (current) | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/91. |
7019181.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7019181.cif |
| 60460 | 2012-06-14 | cif/ Adding structures of 7019180, 7019181 via cif-deposit CGI script. |
7019181.cif |
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