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Information card for entry 2105179
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| Coordinates | 2105179.cif |
|---|---|
| Original IUCr paper | HTML |
| 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 | 12.1585 ± 0.0001 Å |
| b | 12.1793 ± 0.0001 Å |
| c | 16.0832 ± 0.0001 Å |
| α | 90.008 ± 0.001° |
| β | 105.457 ± 0.001° |
| γ | 89.99 ± 0.001° |
| Cell volume | 2295.49 ± 0.03 Å3 |
| Cell temperature | 140 ± 2 K |
| Ambient diffraction temperature | 140 ± 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 | 0.0876 |
| Residual factor for significantly intense reflections | 0.0542 |
| Weighted residual factors for significantly intense reflections | 0.1291 |
| Weighted residual factors for all reflections included in the refinement | 0.1432 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.492 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176768 (current) | 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. |
2105179.cif |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2105179.cif |
| 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. |
2105179.cif |
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