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Information card for entry 4115869
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| Coordinates | 4115869.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [Co4(OH)4(BPAN)2](ClO4)4 (4.4CH3CN). |
|---|---|
| Formula | C56 H68 Cl4 Co4 N16 O20 |
| Calculated formula | C56 H52 Cl4 Co4 N16 O20 |
| SMILES | c12ccc3ccc4[n]5c3[n]1[Co]136([n]7c(cccc7)CCN3C2)[OH]2[Co]375(N(C4)CCc4[n]3cccc4)[OH]1[Co]1345[n]8c(ccc9ccc%10CN%11CCc%12[n](cccc%12)[Co]2%11([n]%10c89)([OH]64)[OH]75)CN1CCc1[n]3cccc1.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.C(#N)C.C(#N)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.C(#N)C.C(#N)C |
| Title of publication | Modeling Carboxylate-Bridged Dinuclear Active Sites in Metalloenzymes Using a Novel Naphthyridine-Based Dinucleating Ligand |
| Authors of publication | Chuan He; Stephen J. Lippard |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2000 |
| Journal volume | 122 |
| Pages of publication | 184 - 185 |
| a | 24.6718 ± 0.0002 Å |
| b | 11.072 ± 0.0002 Å |
| c | 26.8327 ± 0.0003 Å |
| α | 90° |
| β | 109.207 ± 0.001° |
| γ | 90° |
| Cell volume | 6921.78 ± 0.16 Å3 |
| Cell temperature | 188 ± 2 K |
| Ambient diffraction temperature | 188 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.0999 |
| Residual factor for significantly intense reflections | 0.0602 |
| Weighted residual factors for significantly intense reflections | 0.159 |
| Weighted residual factors for all reflections included in the refinement | 0.1769 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.107 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178929 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/58. |
4115869.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4115869.cif |
| 70421 | 2012-12-24 | cif/ Adding structures of 4115869 via cif-deposit CGI script. |
4115869.cif |
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Users of the data should acknowledge the original authors of the
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