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Information card for entry 2239373
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| Coordinates | 2239373.cif |
|---|---|
| Structure factors | 2239373.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diaquabis[<i>N</i>-(2-fluorobenzyl)-<i>N</i>-nitrosohydroxylaminato-κ^2^<i>O</i>,<i>O</i>']nickel(II) |
|---|---|
| Formula | C14 H16 F2 N4 Ni O6 |
| Calculated formula | C14 H16 F2 N4 Ni O6 |
| SMILES | c1(c(cccc1)CN1N=[O][Ni]2(O1)([OH2])(ON(Cc1c(cccc1)F)N=[O]2)[OH2])F |
| Title of publication | Diaquabis[<i>N</i>-(2-fluorobenzyl)-<i>N</i>-nitrosohydroxylaminato-κ^2^<i>O</i>,<i>O</i>']nickel(II) |
| Authors of publication | Kovalchukova, Olga; Bostanabad, Ali Sheikh; Stash, Adam; Strashnova, Svetlana; Zyuzin, Igor |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | m98 - m99 |
| a | 15.411 ± 0.003 Å |
| b | 7.235 ± 0.001 Å |
| c | 7.604 ± 0.001 Å |
| α | 90° |
| β | 91.65 ± 0.03° |
| γ | 90° |
| Cell volume | 847.5 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0675 |
| Residual factor for significantly intense reflections | 0.0222 |
| Weighted residual factors for significantly intense reflections | 0.0627 |
| Weighted residual factors for all reflections included in the refinement | 0.0661 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181893 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/93. |
2239373.cif 2239373.hkl |
| 181312 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/93. |
2239373.cif 2239373.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239373.cif 2239373.hkl |
| 110656 | 2014-04-19 | cif/ hkl/ Adding structures of 2239373 via cif-deposit CGI script. |
2239373.cif 2239373.hkl |
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Users of the data should acknowledge the original authors of the
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