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Information card for entry 2234033
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| Coordinates | 2234033.cif |
|---|---|
| Structure factors | 2234033.hkl |
| Original IUCr paper | HTML |
| Chemical name | {<i>S</i>-Benzyl 3-[(6-methylpyridin-2-yl)methylidene]dithiocarbazato}nickel(II) monohydrate |
|---|---|
| Formula | C30 H30 N6 Ni O S4 |
| Calculated formula | C30 H30 N6 Ni O S4 |
| SMILES | C1=[N]2N=C(SCc3ccccc3)S[Ni]234([n]2c1cccc2C)[N](N=C(S3)SCc1ccccc1)=Cc1[n]4c(ccc1)C.O |
| Title of publication | {<i>S</i>-Benzyl 3-[(6-methylpyridin-2-yl)methylidene]dithiocarbazato}nickel(II) monohydrate |
| Authors of publication | Omar, Siti Aminah; Ravoof, Thahira B. S. A.; Mohamed Tahir, Mohamed Ibrahim; Crouse, Karen A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | m316 - m317 |
| a | 16.2165 ± 0.0005 Å |
| b | 13.2474 ± 0.0003 Å |
| c | 15.5935 ± 0.0003 Å |
| α | 90° |
| β | 111.404 ± 0.003° |
| γ | 90° |
| Cell volume | 3118.86 ± 0.15 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 6 |
| 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 | 0.0477 |
| Residual factor for significantly intense reflections | 0.0363 |
| Weighted residual factors for all reflections | 0.0874 |
| Weighted residual factors for significantly intense reflections | 0.0808 |
| Weighted residual factors for all reflections included in the refinement | 0.0874 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9739 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181262 (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 2/23/40. |
2234033.cif 2234033.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. |
2234033.cif 2234033.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234033.cif 2234033.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. | 2234033.cif 2234033.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234033.cif 2234033.hkl |
| 51298 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2234033 via cif-deposit CGI script. |
2234033.cif |
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Users of the data should acknowledge the original authors of the
structural data.