Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2105177
Preview
| Coordinates | 2105177.cif |
|---|---|
| Structure factors | 2105177.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | acetonitrilediaqual-κ^1^O-nitrato-κ^2^O-nitratonickel(II) (15-crown-5) acetonitrile solvate |
|---|---|
| Formula | C14 H30 N4 Ni O13 |
| Calculated formula | C14 H30 N4 Ni O13 |
| SMILES | C1COCCOCCOCCOCCO1.[Ni]1([OH2])([OH2])(ON(=O)=O)(ON(=[O]1)=O)[N]#CC.CC#N |
| Title of publication | [Ni(MeCN)(H~2~O)~2~(NO~3~)~2~]·(15-crown-5)·MeCN: detailed study of a four-phase sequence that includes an intermediate modulated phase |
| Authors of publication | Siegler, Maxime A.; Parkin, Sean; Brock, Carolyn Pratt |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | 389 - 400 |
| a | 12.1535 ± 0.0001 Å |
| b | 12.1624 ± 0.0001 Å |
| c | 16.0614 ± 0.0002 Å |
| α | 90.036 ± 0.001° |
| β | 105.464 ± 0.001° |
| γ | 90.026 ± 0.001° |
| Cell volume | 2288.18 ± 0.04 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.072 |
| Residual factor for significantly intense reflections | 0.0438 |
| Weighted residual factors for significantly intense reflections | 0.0988 |
| Weighted residual factors for all reflections included in the refinement | 0.1092 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.129 |
| 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. |
2105177.cif 2105177.hkl |
| 180910 | 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 2/10/51. |
2105177.cif 2105177.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. |
2105177.cif 2105177.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2105177.cif 2105177.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. | 2105177.cif 2105177.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2105177.cif 2105177.hkl |
| 65931 | 2012-09-06 | cif/ Adding structures of 2105172, 2105173, 2105174, 2105175, 2105176, 2105177, 2105178, 2105179, 2105180, 2105181, 2105182, 2105183, 2105184, 2105185, 2105186, 2105187, 2105188, 2105189, 2105190, 2105191, 2105192, 2105193, 2105194, 2105195, 2105196, 2105197, 2105198, 2105199 via cif-deposit CGI script. |
2105177.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.