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Information card for entry 2105004
Preview
| Coordinates | 2105004.cif |
|---|---|
| Structure factors | 2105004.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | hexaquanickel(II) nitrate (15-crown-5) dihydrate |
|---|---|
| Formula | C10 H36 N2 Ni O19 |
| Calculated formula | C10 H36 N2 Ni O19 |
| SMILES | C1COCCOCCOCCOCCO1.[Ni]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].N(=O)(=O)[O-].N(=O)(=O)[O-].O.O |
| Title of publication | [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K |
| Authors of publication | Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | 486 - 498 |
| a | 12.024 ± 0.002 Å |
| b | 12.678 ± 0.002 Å |
| c | 16.016 ± 0.002 Å |
| α | 90° |
| β | 101.47 ± 0.02° |
| γ | 90° |
| Cell volume | 2392.7 ± 0.6 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0734 |
| Residual factor for significantly intense reflections | 0.0411 |
| Weighted residual factors for significantly intense reflections | 0.0938 |
| Weighted residual factors for all reflections included in the refinement | 0.1059 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2105004.cif 2105004.hkl |
| 180909 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/50. |
2105004.cif 2105004.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105004.cif 2105004.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2105004.cif 2105004.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. | 2105004.cif 2105004.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2105004.cif 2105004.hkl |
| 31649 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2104994, 2104995, 2104996, 2104997, 2104998, 2104999, 2105000, 2105001, 2105002, 2105003, 2105004, 2105005, 2105006, 2105007, 2105008, 2105009, 2105010, 2105011, 2105012, 2105013, 2105014, 2105015, 2105016, 2105017, 2105018, 2105019, 2105020, 2105021 via cif-deposit CGI script. |
2105004.cif |
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Users of the data should acknowledge the original authors of the
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