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Information card for entry 2236798
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| Coordinates | 2236798.cif |
|---|---|
| Structure factors | 2236798.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis[5-(pyridin-2-yl)pyrazine-2-carbonitrile-κ^2^<i>N</i>^4^,<i>N</i>^5^] (trifluoroacetato-κ<i>O</i>)silver(I) |
|---|---|
| Formula | C22 H12 Ag F3 N8 O2 |
| Calculated formula | C22 H12 Ag F3 N8 O2 |
| SMILES | [Ag]12([n]3cc(ncc3c3[n]1cccc3)C#N)([n]1c(c3[n]2cc(nc3)C#N)cccc1)OC(=O)C(F)(F)F |
| Title of publication | Bis[5-(pyridin-2-yl)pyrazine-2-carbonitrile-κ^2^<i>N</i>^4^,<i>N</i>^5^](trifluoroacetato-κ<i>O</i>)silver(I) |
| Authors of publication | Li, Jing; Jia, Xiao Cuan; Qi, Jun; Liu, Yuan Yuan; Ding, Yu |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 11 |
| Pages of publication | m1329 |
| a | 12.5237 ± 0.0016 Å |
| b | 14.9638 ± 0.0018 Å |
| c | 23.845 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4468.6 ± 1 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0634 |
| Residual factor for significantly intense reflections | 0.0438 |
| Weighted residual factors for significantly intense reflections | 0.1115 |
| Weighted residual factors for all reflections included in the refinement | 0.1291 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181289 (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 2/23/67. |
2236798.cif 2236798.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. |
2236798.cif 2236798.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236798.cif 2236798.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. | 2236798.cif 2236798.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236798.cif 2236798.hkl |
| 70407 | 2012-12-21 | cif/ Adding structures of 2236798 via cif-deposit CGI script. |
2236798.cif |
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Users of the data should acknowledge the original authors of the
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