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Information card for entry 7029201
Preview
| Coordinates | 7029201.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C69 H63 F6 N18 P Ru2 |
|---|---|
| Calculated formula | C69 H63 F6 N18 P Ru2 |
| SMILES | [P](F)(F)(F)(F)(F)[F-].c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C.[Ru]123([n]4c(cccc4)c4cc[nH][n]14)([n]1c(cccc1)c1cc[nH][n]21)[n]1c(cccc1)c1cc[nH][n]31.[Ru]123([n]4c(cccc4)c4ccnn14)([n]1c(cccc1)c1ccnn21)[n]1c(cccc1)c1ccnn31 |
| Title of publication | Fac and mer isomers of Ru(II) tris(pyrazolyl-pyridine) complexes as models for the vertices of coordination cages: structural characterisation and hydrogen-bonding characteristics. |
| Authors of publication | Metherell, Alexander J.; Cullen, William; Stephenson, Andrew; Hunter, Christopher A.; Ward, Michael D. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2014 |
| Journal volume | 43 |
| Journal issue | 1 |
| Pages of publication | 71 - 84 |
| a | 14.1604 ± 0.001 Å |
| b | 14.1604 ± 0.001 Å |
| c | 19.0761 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 3312.6 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 147 |
| Hermann-Mauguin space group symbol | P -3 |
| Hall space group symbol | -P 3 |
| Residual factor for all reflections | 0.0855 |
| Residual factor for significantly intense reflections | 0.0506 |
| Weighted residual factors for significantly intense reflections | 0.1218 |
| Weighted residual factors for all reflections included in the refinement | 0.1594 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 208944 (current) | 2018-07-10 | Fixing several Z values and formula |
7029201.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7029201.cif |
| 105539 | 2014-03-12 | cif/ Adding structures of 7029199, 7029200, 7029201, 7029202, 7029203, 7029204, 7029205 via cif-deposit CGI script. |
7029201.cif |
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Users of the data should acknowledge the original authors of the
structural data.