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Information card for entry 8101814
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| Coordinates | 8101814.cif |
|---|
| Chemical name | aqua(1,10-phenanthroline)bis(2-thiophenecarboxylato)copper(II) |
|---|---|
| Formula | C22 H16 Cu N2 O5 S2 |
| Calculated formula | C22 H16 Cu N2 O5 S2 |
| SMILES | [Cu]1([n]2cccc3ccc4ccc[n]1c4c23)(OC(=O)c1sccc1)(OC(=O)c1sccc1)[OH2] |
| Title of publication | Crystal structure of aqua(1,10-phenanthroline)bis(2-thiophenecarboxylato) copper(II), Cu(H~2~O)(C~12~H~8~N~2~)(C~4~H~3~SCOO)~2~ |
| Authors of publication | D.-M. Feng; H.-Y. He; H.-X. Jin; L.-G. Zhu |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2005 |
| Journal volume | 220 |
| Journal issue | 3 |
| Pages of publication | 429 - 430 |
| a | 8.4228 ± 0.0004 Å |
| b | 19.7169 ± 0.0007 Å |
| c | 12.4746 ± 0.0005 Å |
| α | 90° |
| β | 91.041 ± 0.002° |
| γ | 90° |
| Cell volume | 2071.33 ± 0.15 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0991 |
| Residual factor for significantly intense reflections | 0.0666 |
| Weighted residual factors for significantly intense reflections | 0.1809 |
| Weighted residual factors for all reflections included in the refinement | 0.1985 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.968 |
| 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. |
8101814.cif |
| 108035 | 2014-03-26 | cif/8/ (antanas@lokys.ibt.lt) Changing '_refine_ls_shift/su_mean' tag to '_refine_ls_shift/su_mean_lt' and removing less than symbol ('>') from the value. |
8101814.cif |
| 107931 | 2014-03-24 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101814.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101814.cif |
| 12553 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101814 via cif-deposit CGI script. |
8101814.cif |
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