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Information card for entry 2018964
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| Coordinates | 2018964.cif |
|---|---|
| Structure factors | 2018964.hkl |
| Original IUCr paper | HTML |
| Chemical name | Dicyanido(2,3,4,6,7,9,10,11-octahydropyrimido[2',1':3,4]pyrazino[1,2-<i>a</i>]pyrimidine)nickel(II) hemihydrate |
|---|---|
| Formula | C12 H17 N6 Ni O0.5 |
| Calculated formula | C12 H17 N6 Ni O0.5 |
| Title of publication | Crystal structure and thermal properties of a square-planar Ni^II^ complex of cyanide and a tricyclic bis-amidine ligand formed <i>in situ</i> under solvothermal conditions |
| Authors of publication | Stolárová, Monika; Černák, Juraj; Tomás, Milagros; Falvello, Larry R. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | 565 - 568 |
| a | 20.412 ± 0.0004 Å |
| b | 7.173 ± 0.0002 Å |
| c | 17.8858 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2618.75 ± 0.11 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0632 |
| Residual factor for significantly intense reflections | 0.0434 |
| Weighted residual factors for significantly intense reflections | 0.099 |
| Weighted residual factors for all reflections included in the refinement | 0.107 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.135 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180858 (current) | 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 2/01/89. |
2018964.cif 2018964.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2018964.cif 2018964.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2018964.cif 2018964.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2018964.cif 2018964.hkl |
| 86611 | 2013-07-11 | cif/ Adding structures of 2018964 via cif-deposit CGI script. |
2018964.cif |
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Users of the data should acknowledge the original authors of the
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