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Information card for entry 4109542
Preview
| Coordinates | 4109542.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C80 H72 Cl2 Fe2 N14 Na O26 P Zn2 |
|---|---|
| Calculated formula | C80 H72 Cl2 Fe2 N14 Na O26 P Zn2 |
| SMILES | P12(=[O][Fe]345([N](Cc6c7[O]3[Zn]38([N](Cc7cc(C)c6)(Cc6[n]3cccc6)Cc3cccc[n]83)O1)(Cc1c(cccc1)O5)Cc1cccc[n]41)Oc1ccc(cc1N(=O)=O)N(=O)=O)O[Fe]134([N](Cc5c6[O]1[Zn]17([N](Cc6cc(C)c5)(Cc5cccc[n]15)Cc1cccc[n]71)O2)(Cc1c(cccc1)O4)Cc1cccc[n]31)Oc1ccc(cc1N(=O)=O)N(=O)=O.Cl(=O)(=O)(=O)[O-].[Na+].[O-]Cl(=O)(=O)=O |
| Title of publication | An Unprecedented FeIII(μ-OH)ZnII Complex that Mimics the Structural and Functional Properties of Purple Acid Phosphatases |
| Authors of publication | Ademir Neves; Mauricio Lanznaster; Adailton J. Bortoluzzi; Rosely A. Peralta; Annelise Casellato; Eduardo Ernesto Castellano; Paul Herrald; Mark J. Riley; Gerhard Schenk |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 7486 - 7487 |
| a | 19.218 ± 0.001 Å |
| b | 15.928 ± 0.001 Å |
| c | 27.62 ± 0.001 Å |
| α | 90° |
| β | 106.36 ± 0.01° |
| γ | 90° |
| Cell volume | 8112.3 ± 0.8 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 9 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0806 |
| Residual factor for significantly intense reflections | 0.0632 |
| Weighted residual factors for significantly intense reflections | 0.1721 |
| Weighted residual factors for all reflections included in the refinement | 0.1864 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178841 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/95. |
4109542.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109542.cif |
| 58319 | 2012-05-28 | cif/ Adding structures of 4109542 via cif-deposit CGI script. |
4109542.cif |
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Users of the data should acknowledge the original authors of the
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