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Information card for entry 8102016
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| Coordinates | 8102016.cif |
|---|---|
| External links | PubChem |
| Chemical name | (phenanthroline-N,N')-N-carbamoylmethyl-iminodiacetato-copper(II) dihydrate |
|---|---|
| Formula | C18 H20 Cu N4 O7 |
| Calculated formula | C18 H20 Cu N4 O7 |
| SMILES | [Cu]123(OC(=O)C[N]3(CC(=O)O1)CC(=O)N)[n]1cccc3ccc4ccc[n]2c4c13.O.O |
| Title of publication | Crystal structure of (phenanthroline-N,N')-N-carbamoyl-methyliminodiacetato- copper(II) dihydrate, [Cu(C~6~H~8~N~2~)(C~12~H~8~N~2~)] · 2H~2~O |
| Authors of publication | Cheng, M.-Q.; Ma, L.-F.; Wang, L.-Y. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2006 |
| Journal volume | 221 |
| Journal issue | 3 |
| Pages of publication | 369 - 371 |
| a | 8.8015 ± 0.0011 Å |
| b | 22.493 ± 0.003 Å |
| c | 9.8854 ± 0.0012 Å |
| α | 90° |
| β | 97.163 ± 0.002° |
| γ | 90° |
| Cell volume | 1941.8 ± 0.4 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0412 |
| Residual factor for significantly intense reflections | 0.0332 |
| Weighted residual factors for significantly intense reflections | 0.0909 |
| Weighted residual factors for all reflections included in the refinement | 0.0962 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8102016.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. |
8102016.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
8102016.cif |
| 108108 | 2014-03-27 | cif/8/ (antanas@lokys.ibt.lt) Removing some extra characters introduced while converting CIF's from one encoding into the other. |
8102016.cif |
| 107950 | 2014-03-25 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8102016.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102016.cif |
| 12755 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8102016 via cif-deposit CGI script. |
8102016.cif |
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Users of the data should acknowledge the original authors of the
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