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Information card for entry 2019580
Preview
| Coordinates | 2019580.cif |
|---|---|
| Structure factors | 2019580.hkl |
| Original IUCr paper | HTML |
| Chemical name | (Acetato-κ^2^<i>O</i>,<i>O</i>')(1,4,7,10-tetramethyl-1,4,7,10-tetraazacyclododecane-κ^4^<i>N</i>)nickel(II) hexafluoridophosphate |
|---|---|
| Formula | C14 H31 F6 N4 Ni O2 P |
| Calculated formula | C14 H31 F6 N4 Ni O2 P |
| SMILES | [Ni]1234([O]=C(O1)C)[N]1(CC[N]2(CC[N]3(CC[N]4(CC1)C)C)C)C.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Acetate and acetamide complexes of [Ni(Me~4~[12]aneN~4~)]PF~6~: a tale of two ligands |
| Authors of publication | Wallick, Jessica L.; Riordan, Charles G.; Yap, Glenn P. A. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 7 |
| Pages of publication | 640 - 643 |
| a | 10.5588 ± 0.001 Å |
| b | 11.7643 ± 0.0011 Å |
| c | 17.2263 ± 0.0016 Å |
| α | 90° |
| β | 99.929 ± 0.002° |
| γ | 90° |
| Cell volume | 2107.7 ± 0.3 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0507 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.0851 |
| Weighted residual factors for all reflections included in the refinement | 0.0911 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181865 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/95. |
2019580.cif 2019580.hkl |
| 180863 | 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 2/01/95. |
2019580.cif 2019580.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. |
2019580.cif 2019580.hkl |
| 121391 | 2014-08-06 | cif/ Updating files of 2019580, 2019581 Original log message: Adding full bibliography for 2019580--2019581.cif. |
2019580.cif 2019580.hkl |
| 116121 | 2014-06-07 | cif/ hkl/ Adding structures of 2019580, 2019581 via cif-deposit CGI script. |
2019580.cif 2019580.hkl |
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