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Information card for entry 8102487
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| Coordinates | 8102487.cif |
|---|
| Formula | C26 H28 Br2 Cl2 Cu N2 O2 |
|---|---|
| Calculated formula | C26 H28 Br2 Cl2 Cu N2 O2 |
| Title of publication | Crystal structure of bis[4-chloro-6-bromo-2-(cyclohexylaminmethyl)phenolato]copper(II), Cu(C13H14BrClNO)2 |
| Authors of publication | Jianlan Suo |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2010 |
| Journal volume | 225 |
| Journal issue | 1 |
| Pages of publication | 25 |
| a | 15.1616 ± 0.0017 Å |
| b | 12.7608 ± 0.0014 Å |
| c | 14.0486 ± 0.0015 Å |
| α | 90° |
| β | 92.416 ± 0.001° |
| γ | 90° |
| Cell volume | 2715.6 ± 0.5 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 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 | 0.0925 |
| Residual factor for significantly intense reflections | 0.0501 |
| Weighted residual factors for significantly intense reflections | 0.1297 |
| Weighted residual factors for all reflections included in the refinement | 0.1512 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211175 (current) | 2018-09-26 | cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8. |
8102487.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8102487.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). |
8102487.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102487.cif |
| 13226 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102487 via cif-deposit CGI script. |
8102487.cif |
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Users of the data should acknowledge the original authors of the
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