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Information card for entry 4316069
Preview
| Coordinates | 4316069.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H30 Ga2 N4 O14 |
|---|---|
| Calculated formula | C20 H22 Ga2 N4 O14 |
| SMILES | c12C[N]34CC(=O)O[Ga]54([n]1cccc2)(OC(=O)C3)[OH][Ga]123([n]4c(cccc4)C[N]1(CC(=O)O2)CC(=O)O3)[OH]5.O.O.O.O |
| Title of publication | GaIII Complexes as Models for the MIII Site of Purple Acid Phosphatase: Ligand Effects on the Hydrolytic Reactivity Toward Bis(2,4-dinitrophenyl) phosphate |
| Authors of publication | Fergal Coleman; Michael J. Hynes; Andrea Erxleben |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2010 |
| Journal volume | 49 |
| Pages of publication | 6725 - 6733 |
| a | 8.8492 ± 0.0003 Å |
| b | 10.447 ± 0.0004 Å |
| c | 14.0948 ± 0.0005 Å |
| α | 90° |
| β | 90.216 ± 0.002° |
| γ | 90° |
| Cell volume | 1303.02 ± 0.08 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0407 |
| Residual factor for significantly intense reflections | 0.0303 |
| Weighted residual factors for significantly intense reflections | 0.0844 |
| Weighted residual factors for all reflections included in the refinement | 0.0862 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 192782 (current) | 2017-03-02 | cod/ (antanas@echidna.ibt.lt) Correcting misspelt data item names by using the 'cod_correct_tags' script and the replacement file 'data/replacement-values/replacement_tags.lst' from the cod-tools repository (rev. 5004). The correction was mainly focused on removing misspelt versions of the '_publ_contact_author' loop data items. |
4316069.cif |
| 179240 | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/60. |
4316069.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4316069.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4316069.cif |
| 9244 | 2011-02-09 | ../uploads/cif-deposit/cod/cif Adding structures of 4316069 via cif-deposit CGI script. |
4316069.cif |
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Users of the data should acknowledge the original authors of the
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