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Information card for entry 2019576
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| Coordinates | 2019576.cif |
|---|---|
| Structure factors | 2019576.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis-μ-methanol-κ^4^<i>O</i>:<i>O</i>-bis{[hydrotris(3-isopropyl-2-sulfanylidene-2,3-dihydro-1<i>H</i>-1,3-imidazol-1-yl)borato-κ^3^<i>H</i>,<i>S</i>,<i>S</i>'](methanol-κ<i>O</i>)sodium(I)}‒diethyl ether‒methanol (1/0.3333/0.0833) |
|---|---|
| Formula | C41.3333 H75.3333 B2 N12 Na2 O4.42 S6 |
| Calculated formula | C41.42 H75.68 B2 N12 Na2 O4.41667 S6 |
| SMILES | [BH](N1C(N(C=C1)C(C)C)=S)(N1C(N(C=C1)C(C)C)=[S]1)N2C(N(C=C2)C(C)C)=[S][Na]12([OH]C)[OH](C)[Na]1([OH]C)([OH]2C)[S]=C2N(C(C)C)C=CN2[BH](N2C(=S)N(C(C)C)C=C2)N2C(=[S]1)N(C=C2)C(C)C.CCOCC.CO |
| Title of publication | Soft scorpionate coordination at alkali metals |
| Authors of publication | Rajesekharan-Nair, Rajeev; Lutta, Samuel T.; Kennedy, Alan R.; Reglinski, John; Spicer, Mark D. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 5 |
| Pages of publication | 421 - 427 |
| a | 53.903 ± 0.002 Å |
| b | 14.4391 ± 0.0004 Å |
| c | 22.9832 ± 0.0004 Å |
| α | 90° |
| β | 96.256 ± 0.003° |
| γ | 90° |
| Cell volume | 17781.5 ± 0.9 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.087 |
| Residual factor for significantly intense reflections | 0.0621 |
| Weighted residual factors for significantly intense reflections | 0.1586 |
| Weighted residual factors for all reflections included in the refinement | 0.1762 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181865 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/95. |
2019576.cif 2019576.hkl |
| 180863 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/95. |
2019576.cif 2019576.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019576.cif 2019576.hkl |
| 115928 | 2014-06-05 | cif/ hkl/ Adding structures of 2019575, 2019576, 2019577 via cif-deposit CGI script. |
2019576.cif 2019576.hkl |
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Users of the data should acknowledge the original authors of the
structural data.