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Information card for entry 4339726
Preview
| Coordinates | 4339726.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C35 H35 Cl3 N4 Ni O6 S |
|---|---|
| Calculated formula | C35 H35 Cl3 N4 Ni O6 S |
| Title of publication | Carboxylate coordination chemistry of a mononuclear Ni(II) center in a hydrophobic or hydrogen bond donor secondary environment: relevance to acireductone dioxygenase. |
| Authors of publication | Szajna-Fuller, Ewa; Chambers, Bonnie M.; Arif, Atta M.; Berreau, Lisa M. |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2007 |
| Journal volume | 46 |
| Journal issue | 14 |
| Pages of publication | 5486 - 5498 |
| a | 10.5995 ± 0.0002 Å |
| b | 19.2209 ± 0.0007 Å |
| c | 18.1175 ± 0.0006 Å |
| α | 90° |
| β | 105.084 ± 0.0019° |
| γ | 90° |
| Cell volume | 3563.94 ± 0.19 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0744 |
| Residual factor for significantly intense reflections | 0.0529 |
| Weighted residual factors for significantly intense reflections | 0.1245 |
| Weighted residual factors for all reflections included in the refinement | 0.1351 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301839 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure. |
4339726.cif |
| 179500 | 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 4/33/97. |
4339726.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). |
4339726.cif |
| 117506 | 2014-06-15 | cif/ Adding structures of 4339726, 4339727, 4339728, 4339729, 4339730, 4339731, 4339732, 4339733 via cif-deposit CGI script. |
4339726.cif |
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Users of the data should acknowledge the original authors of the
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