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Information card for entry 8102074
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| Coordinates | 8102074.cif |
|---|
| Chemical name | bis-hydrogenbetaine tetrachlorocuprate(II) monohydrate |
|---|---|
| Formula | C10 H26 Cl4 Cu N2 O5 |
| Calculated formula | C10 H26 Cl4 Cu N2 O5 |
| SMILES | [Cu](Cl)(Cl)([Cl-])[Cl-].OC(=O)C[N+](C)(C)C.[N+](CC(=O)O)(C)(C)C.O |
| Title of publication | Crystal structure of bis(hydrogenbetaine) tetrachlorocuprate(II) monohydrate, [(CH~3~)~3~NCH~2~COOH]~2~[CuCl~4~] · H~2~O |
| Authors of publication | Schreuer, J.; Wiehl, L.; Wagner, A.; Hofmann, P. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2006 |
| Journal volume | 221 |
| Journal issue | 4 |
| Pages of publication | 525 - 526 |
| a | 14.0527 ± 0.0015 Å |
| b | 9.1089 ± 0.0007 Å |
| c | 16.4085 ± 0.0017 Å |
| α | 90° |
| β | 105.013 ± 0.009° |
| γ | 90° |
| Cell volume | 2028.7 ± 0.4 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 | 0.0523 |
| Residual factor for significantly intense reflections | 0.0376 |
| Weighted residual factors for significantly intense reflections | 0.0803 |
| Weighted residual factors for all reflections included in the refinement | 0.0854 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176728 (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 8. |
8102074.cif |
| 134621 | 2015-04-02 | The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script. |
8102074.cif |
| 108008 | 2014-03-26 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8102074.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102074.cif |
| 12813 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8102074 via cif-deposit CGI script. |
8102074.cif |
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