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Information card for entry 4114664
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| Coordinates | 4114664.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 01357 |
|---|---|
| Formula | C37 H56 Cu N3 |
| Calculated formula | C37 H56 Cu N3 |
| Title of publication | β-Diketiminate Ligand Backbone Structural Effects on Cu(I)/O2 Reactivity: Unique Copper-Superoxo and Bis(μ-oxo) Complexes |
| Authors of publication | Douglas J. E. Spencer; Nermeen W. Aboelella; Anne M. Reynolds; Patrick L. Holland; William B. Tolman |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2002 |
| Journal volume | 124 |
| Pages of publication | 2108 - 2109 |
| a | 16.7396 ± 0.0014 Å |
| b | 9.5039 ± 0.0008 Å |
| c | 23.1323 ± 0.0019 Å |
| α | 90° |
| β | 105.072 ± 0.002° |
| γ | 90° |
| Cell volume | 3553.6 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0833 |
| Residual factor for significantly intense reflections | 0.0482 |
| Weighted residual factors for significantly intense reflections | 0.0967 |
| Weighted residual factors for all reflections included in the refinement | 0.1079 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198632 (current) | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_exptl_absorpt_correction_type' data item 'multi-scan' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 524 files were changed. |
4114664.cif |
| 178917 | 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 4/11/46. |
4114664.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114664.cif |
| 68004 | 2012-10-11 | cif/ Adding structures of 4114664 via cif-deposit CGI script. |
4114664.cif |
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Users of the data should acknowledge the original authors of the
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