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Information card for entry 4307203
Preview
| Coordinates | 4307203.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [(SC3H6S)(Nidppe)2](BF4)2 |
|---|---|
| Formula | C57 H57 B2 F8 N Ni2 P4 S2 |
| Calculated formula | C57 H57 B2 F8 N Ni2 P4 S2 |
| SMILES | [Ni]12([S](CCC[S]23)[Ni]23[P](CC[P]2(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)[P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.CC#N.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-] |
| Title of publication | Studies of Structural Effects on the Half-Wave Potentials of Mononuclear and Dinuclear Nickel(II) Diphosphine/Dithiolate Complexes |
| Authors of publication | Kendra Redin; Aaron D. Wilson; Rachel Newell; M. Rakowski DuBois; Daniel L. DuBois |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2007 |
| Journal volume | 46 |
| Pages of publication | 1268 - 1276 |
| a | 12.1836 ± 0.0005 Å |
| b | 47.75 ± 0.002 Å |
| c | 10.3067 ± 0.0004 Å |
| α | 90° |
| β | 107.914 ± 0.001° |
| γ | 90° |
| Cell volume | 5705.4 ± 0.4 Å3 |
| Cell temperature | 143 ± 2 K |
| Ambient diffraction temperature | 143 ± 2 K |
| Number of distinct elements | 8 |
| 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 | 0.1783 |
| Residual factor for significantly intense reflections | 0.0808 |
| Weighted residual factors for significantly intense reflections | 0.1621 |
| Weighted residual factors for all reflections included in the refinement | 0.1885 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.951 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179110 (current) | 2016-03-23 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/72. |
4307203.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4307203.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4307203.cif |
| 1194 | 2010-06-06 | cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory. |
4307203.cif |
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Users of the data should acknowledge the original authors of the
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