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Information card for entry 4337471
Preview
| Coordinates | 4337471.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | [(eta6-p-cymene)Ru(II)Cl2(isonicotinic acid)] |
|---|---|
| Formula | C16 H19 Cl2 N O2 Ru |
| Calculated formula | C16 H19 Cl2 N O2 Ru |
| Title of publication | Probing hydrogen bond networks in half-sandwich Ru(II) building blocks by a combined 1H DQ CRAMPS solid-state NMR, XRPD, and DFT approach. |
| Authors of publication | Chierotti, Michele R.; Gobetto, Roberto; Nervi, Carlo; Bacchi, Alessia; Pelagatti, Paolo; Colombo, Valentina; Sironi, Angelo |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2014 |
| Journal volume | 53 |
| Journal issue | 1 |
| Pages of publication | 139 - 146 |
| a | 30.9156 ± 0.0019 Å |
| b | 15.34138 ± 0.00087 Å |
| c | 7.36774 ± 0.0004 Å |
| α | 90° |
| β | 95.2747 ± 0.0043° |
| γ | 90° |
| Cell volume | 3479.6 ± 0.3 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Goodness-of-fit parameter for all reflections | 2.34 |
| Method of determination | powder diffraction |
| Diffraction radiation wavelength | 1.54056 Å |
| Diffraction radiation type | CuKα11.54056CuKα21.54439 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179477 (current) | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/74. |
4337471.cif |
| 134621 | 2015-04-02 | The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script. |
4337471.cif |
| 106396 | 2014-03-15 | cif/ Adding structures of 4337471, 4337472 via cif-deposit CGI script. |
4337471.cif |
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