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Information card for entry 2230364
Preview
| Coordinates | 2230364.cif |
|---|---|
| Structure factors | 2230364.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(3,5,7-triaza-1-azoniatricyclo[3.3.1.1^3,7^]decane) bis(1,2-dicyanoethene-1,2-dithiolato)nickelate(II) |
|---|---|
| Formula | C20 H26 N12 Ni S4 |
| Calculated formula | C20 H26 N12 Ni S4 |
| SMILES | C1(=C(C#N)S[Ni]2(S1)SC(=C(C#N)S2)C#N)C#N.C1N2CN3C[NH+](C2)CN1C3.C1N2CN3CN1C[NH+](C3)C2 |
| Title of publication | Bis(3,5,7-triaza-1-azoniatricyclo[3.3.1.1^3,7^]decane) bis(1,2-dicyanoethene-1,2-dithiolato)nickelate(II) |
| Authors of publication | Pan, Chen; Cai, Bin; Pei, Wen-Bo |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | m730 |
| a | 10.2274 ± 0.0009 Å |
| b | 10.7676 ± 0.001 Å |
| c | 12.703 ± 0.0011 Å |
| α | 90° |
| β | 112.212 ± 0.002° |
| γ | 90° |
| Cell volume | 1295.1 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0695 |
| Residual factor for significantly intense reflections | 0.0384 |
| Weighted residual factors for significantly intense reflections | 0.0696 |
| Weighted residual factors for all reflections included in the refinement | 0.0752 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181225 (current) | 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 2/23/03. |
2230364.cif 2230364.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. |
2230364.cif 2230364.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2230364.cif 2230364.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230364.cif 2230364.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. | 2230364.cif 2230364.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230364.cif 2230364.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230364.cif 2230364.hkl |
| 22344 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230364 via cif-deposit CGI script. |
2230364.cif |
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Users of the data should acknowledge the original authors of the
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