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Information card for entry 4339834
Preview
| Coordinates | 4339834.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C57 H72 N7 O25 Rh15 |
|---|---|
| Calculated formula | C57 H72 N7 O25 Rh15 |
| SMILES | [Rh]123456789[Rh]%10%11%12%13%14([Rh]%15%16%17%18%19%20%211[Rh]1%22%23%24%25%26%272[Rh]2%28%29%30%313%10([Rh]3%10%32%33%34%35%367[Rh]7%37%384([Rh]4%39%405%15([Rh]5%15%41613([Rh]%18%234([N]#CC)(C%21=O)(C%26=O)(C%40=O)C5=O)([Rh]%242%10([N]#CC)(C%27=O)(C%30=O)(C%15=O)C%34=O)[Rh]%33%37%39(C#[O])(C%36=O)(C%38=O)C%41=O)([Rh]8%12%177(C#[O])(C%14=O)C%20=O)C#[O])([Rh]9%13%28%32(C#[O])(C%31=O)C%35=O)C#[O])[Rh]%11%16%22(C#[O])(C%19=O)(C%25=O)C%29=O)C#[O].[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.N#CC.N#CC |
| Title of publication | Synthesis and electrochemistry of new Rh-centered and conjuncto rhodium carbonyl clusters. X-ray structure of [NEt(4)](3)[Rh(15)(CO)(27)], [NEt(4)](3)[Rh(15)(CO)(25)(MeCN)(2)] x 2MeCN, and [NEt(4)](3)[Rh(17)(CO)(37)]. |
| Authors of publication | Collini, Davide; Biani, Fabrizia Fabrizi De; Fedi, Serena; Femoni, Cristina; Kaswalder, Francesco; Iapalucci, Maria Carmela; Longoni, Giuliano; Tiozzo, Cristina; Zacchini, Stefano; Zanello, Piero |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2007 |
| Journal volume | 46 |
| Journal issue | 19 |
| Pages of publication | 7971 - 7981 |
| a | 13.943 ± 0.002 Å |
| b | 28.788 ± 0.005 Å |
| c | 19.538 ± 0.003 Å |
| α | 90° |
| β | 91.51 ± 0.004° |
| γ | 90° |
| Cell volume | 7840 ± 2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1119 |
| Residual factor for significantly intense reflections | 0.0825 |
| Weighted residual factors for significantly intense reflections | 0.1912 |
| Weighted residual factors for all reflections included in the refinement | 0.2021 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179501 (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 4/33/98. |
4339834.cif |
| 132589 | 2015-03-02 | cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name *.cif | xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s*\'(\d*\.\d*)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion). |
4339834.cif |
| 117567 | 2014-06-15 | cif/ Adding structures of 4339833, 4339834, 4339835 via cif-deposit CGI script. |
4339834.cif |
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Users of the data should acknowledge the original authors of the
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