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Information card for entry 2236763
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| Coordinates | 2236763.cif |
|---|---|
| Structure factors | 2236763.hkl |
| Original IUCr paper | HTML |
| Chemical name | [1-(5-Bromo-2-oxidobenzylidene)thiosemicarbazidato- κ^3^<i>O</i>,<i>N</i>^1^,<i>S</i>](pyridine-κ<i>N</i>)nickel(II) |
|---|---|
| Formula | C13 H11 Br N4 Ni O S |
| Calculated formula | C13 H11 Br N4 Ni O S |
| SMILES | Brc1ccc2O[Ni]3([N](N=C(S3)N)=Cc2c1)[n]1ccccc1 |
| Title of publication | [1-(5-Bromo-2-oxidobenzylidene)thiosemicarbazidato-κ^3^<i>O</i>,<i>N</i>^1^,<i>S</i>](pyridine-κ<i>N</i>)nickel(II) |
| Authors of publication | Pederzolli, Fernanda Rosi Soares; Bresolin, Leandro; Beck, Johannes; Daniels, Jörg; de Oliveira, Adriano Bof |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 9 |
| Pages of publication | m1138 |
| a | 12.2447 ± 0.0004 Å |
| b | 4.1135 ± 0.0001 Å |
| c | 31.138 ± 0.0011 Å |
| α | 90° |
| β | 112.646 ± 0.001° |
| γ | 90° |
| Cell volume | 1447.46 ± 0.08 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0406 |
| Residual factor for significantly intense reflections | 0.0307 |
| Weighted residual factors for all reflections included in the refinement | 0.0831 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| 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. |
2236763.cif 2236763.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. |
2236763.cif 2236763.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236763.cif 2236763.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. | 2236763.cif 2236763.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. |
2236763.cif 2236763.hkl |
| 70372 | 2012-12-21 | cif/ Adding structures of 2236763 via cif-deposit CGI script. |
2236763.cif |
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Users of the data should acknowledge the original authors of the
structural data.