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Information card for entry 2018471
Preview
| Coordinates | 2018471.cif |
|---|---|
| Structure factors | 2018471.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>trans</i>-aqua{1-[(1-methyl-1<i>H</i>-imidazol-2-yl)methyl]-1,4,8,11- tetraazacyclotetradecane}nickel(II) bis(perchlorate) monohydrate |
|---|---|
| Formula | C15 H34 Cl2 N6 Ni O10 |
| Calculated formula | C15 H34 Cl2 N6 Ni O10 |
| Title of publication | Four Ni^II^ complexes with the new cyclam–methylimidazole ligand 1-[(1-methyl-1<i>H</i>-imidazol-2-yl)methyl]-1,4,8,11-tetraazacyclotetradecane |
| Authors of publication | De Candia, Ariel G.; Molnar, Matias; Slep, Leonardo D.; Baggio, Ricardo |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | m121 - m126 |
| a | 14.596 ± 0.003 Å |
| b | 10.995 ± 0.002 Å |
| c | 16.192 ± 0.003 Å |
| α | 90° |
| β | 107.96 ± 0.03° |
| γ | 90° |
| Cell volume | 2471.9 ± 0.9 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 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 | 0.154 |
| Residual factor for significantly intense reflections | 0.057 |
| Weighted residual factors for significantly intense reflections | 0.0926 |
| Weighted residual factors for all reflections included in the refinement | 0.1359 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.233 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2018471.cif 2018471.hkl |
| 180853 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/84. |
2018471.cif 2018471.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018471.cif 2018471.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018471.cif 2018471.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2018471.cif 2018471.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2018471.cif 2018471.hkl |
| 60059 | 2012-06-14 | cif/ Adding structures of 2018471, 2018472, 2018473, 2018474 via cif-deposit CGI script. |
2018471.cif |
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Users of the data should acknowledge the original authors of the
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