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Information card for entry 2234839
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| Coordinates | 2234839.cif |
|---|---|
| Structure factors | 2234839.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis{<i>S</i>-benzyl 3-[(6-methylpyridin-2-yl)methylidene]dithiocarbazato}nickel(II) |
|---|---|
| Formula | C30 H28 N6 Ni S4 |
| Calculated formula | C30 H28 N6 Ni S4 |
| SMILES | [Ni]1234([N](=Cc5[n]2c(ccc5)C)N=C(S1)SCc1ccccc1)[N](=Cc1[n]4c(ccc1)C)N=C(S3)SCc1ccccc1 |
| Title of publication | Bis{<i>S</i>-benzyl 3-[(6-methylpyridin-2-yl)methylidene]dithiocarbazato}nickel(II) |
| Authors of publication | Ravoof, Thahira Begum S. A.; Omar, Siti Aminah; Mohamed Tahir, Mohamed Ibrahim; Crouse, Karen A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | m664 |
| a | 12.3544 ± 0.0009 Å |
| b | 15.6411 ± 0.0006 Å |
| c | 16.9333 ± 0.001 Å |
| α | 69.52 ± 0.005° |
| β | 87.516 ± 0.005° |
| γ | 89.446 ± 0.005° |
| Cell volume | 3062.4 ± 0.3 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0494 |
| Residual factor for significantly intense reflections | 0.0376 |
| Weighted residual factors for all reflections | 0.087 |
| Weighted residual factors for significantly intense reflections | 0.0799 |
| Weighted residual factors for all reflections included in the refinement | 0.0869 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.972 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181270 (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 2/23/48. |
2234839.cif 2234839.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. |
2234839.cif 2234839.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234839.cif 2234839.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. | 2234839.cif 2234839.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234839.cif 2234839.hkl |
| 60345 | 2012-06-14 | cif/ Adding structures of 2234839 via cif-deposit CGI script. |
2234839.cif |
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Users of the data should acknowledge the original authors of the
structural data.