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Information card for entry 2226352
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| Coordinates | 2226352.cif |
|---|---|
| Structure factors | 2226352.hkl |
| Original IUCr paper | HTML |
| Chemical name | poly[acetonitriletetra-μ~2~-thiocyanato-barium(II)digold(I)] |
|---|---|
| Formula | C6 H3 Au2 Ba N5 S4 |
| Calculated formula | C6 H3 Au2 Ba N5 S4 |
| SMILES | [Au](SC#N)SC#N.[Ba][N]#CC.[Au](SC#N)SC#N |
| Title of publication | {Ba[Au(SCN)~2~]~2~}~<i>n~</i>: a three-dimensional net comprised of monomeric and trimeric gold(I) units |
| Authors of publication | Back, A. Darren; Stroud, Tonia L.; Schroll, Cynthia A.; Coker, Nathan L.; Krause, Jeanette A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 7 |
| Pages of publication | m765 - m766 |
| a | 11.5586 ± 0.0003 Å |
| b | 7.4859 ± 0.0002 Å |
| c | 18.5798 ± 0.0004 Å |
| α | 90° |
| β | 106.45 ± 0.001° |
| γ | 90° |
| Cell volume | 1541.84 ± 0.07 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0334 |
| Residual factor for significantly intense reflections | 0.0311 |
| Weighted residual factors for significantly intense reflections | 0.0777 |
| Weighted residual factors for all reflections included in the refinement | 0.079 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181184 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/63. |
2226352.cif 2226352.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2226352.cif 2226352.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226352.cif 2226352.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. | 2226352.cif 2226352.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226352.cif 2226352.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2226352.cif 2226352.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2226352.cif |
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Users of the data should acknowledge the original authors of the
structural data.