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Information card for entry 1100146
Preview
| Coordinates | 1100146.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H12 Cl2 Cu N4 O3 |
|---|---|
| Calculated formula | C9 H12 Cl2 Cu N4 O3 |
| SMILES | [Cu]1([OH2])(Cl)(Cl)[O]=C2NC(=O)N(C)c3c2[n]1c(C)c(C)n3 |
| Authors of publication | Esther R. Acuna-Cueva; Rene Faure; Nuria A. Illan-Cabeza; Sonia B. Jimenez-Pulido; Miguel N. Moreno-Carretero; Miguel Quiros |
| Journal of publication | Inorganica Chimica Acta |
| Year of publication | 2003 |
| Journal volume | 351 |
| Pages of publication | 356 - 362 |
| a | 8.8152 ± 0.001 Å |
| b | 10.0526 ± 0.0012 Å |
| c | 15.344 ± 0.002 Å |
| α | 90° |
| β | 91.521 ± 0.009° |
| γ | 90° |
| Cell volume | 1359.3 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0504 |
| Residual factor for significantly intense reflections | 0.0411 |
| Weighted residual factors for significantly intense reflections | 0.1111 |
| Weighted residual factors for all reflections included in the refinement | 0.1178 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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 1. |
1100146.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1100146.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1100146.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
1100146.cif |
| 853 | 2009-11-16 | cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion. |
1100146.cif |
| 19 | 2008-01-26 | Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif | xargs perl -i -pe 's/\r\n/\n/' |
1100146.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
1100146.cif |
| 13 | 2008-01-13 | Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory. |
1100146.cif |
| 1 | 2007-11-30 | Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29) |
1100146.cif |
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Users of the data should acknowledge the original authors of the
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