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Information card for entry 7027200
Preview
| Coordinates | 7027200.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H45 B Cl3 N6 O P2 Rh |
|---|---|
| Calculated formula | C42 H45 B Cl3 N6 O P2 Rh |
| SMILES | [Rh]([P](C)(c1ccccc1)c1ccccc1)([P](C)(c1ccccc1)c1ccccc1)([n]1n([BH](n2nc(c(Cl)c2C)C)n2nc(c(Cl)c2C)C)c(c(Cl)c1C)C)C#[O] |
| Title of publication | An unprecedented κ2N,H bonding mode for a hydridotris(pyrazolyl)borato ligand |
| Authors of publication | Malbosc, François; Kalck, Philippe; Daran, Jean-Claude; Etienne, Michel |
| Journal of publication | Journal of the Chemical Society, Dalton Transactions |
| Year of publication | 1999 |
| Journal issue | 3 |
| Pages of publication | 271 |
| a | 11.1644 ± 0.0019 Å |
| b | 12.0058 ± 0.0019 Å |
| c | 17.097 ± 0.003 Å |
| α | 101.073 ± 0.018° |
| β | 102.282 ± 0.019° |
| γ | 92.46 ± 0.019° |
| Cell volume | 2189.1 ± 0.7 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.0407 |
| Weighted residual factors for significantly intense reflections | 0.0425 |
| Goodness-of-fit parameter for significantly intense reflections | 1.0112 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
7027200.cif |
| 190534 | 2017-01-15 | cif/ (antanas@kurmis) Correcting the _chemical_formula_sum data item values in entries 4029572, 4077675, 4321680, 7027199, 7027200, 7114736. |
7027200.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. |
7027200.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
7027200.cif |
| 95141 | 2014-01-28 | cif/ Adding structures of 7027199, 7027200 via cif-deposit CGI script. |
7027200.cif |
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Users of the data should acknowledge the original authors of the
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