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Information card for entry 2237065
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| Coordinates | 2237065.cif |
|---|---|
| Structure factors | 2237065.hkl |
| Original IUCr paper | HTML |
| Chemical name | [5-(Pyridin-2-yl)-1<i>H</i>-tetrazole- κ^2^<i>N</i>^4^,<i>N</i>^5^]bis(triphenylphosphane-κ<i>P</i>)copper(I) tetrafluoridoborate |
|---|---|
| Formula | C42 H35 B Cu F4 N5 P2 |
| Calculated formula | C42 H35 B Cu F4 N5 P2 |
| SMILES | [Cu]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[n]2ccccc2c2[n]1nn[nH]2.[B](F)(F)(F)[F-] |
| Title of publication | [5-(Pyridin-2-yl)-1<i>H</i>-tetrazole-κ^2^<i>N</i>^4^,<i>N</i>^5^]bis(triphenylphosphane-κ<i>P</i>)copper(I) tetrafluoridoborate |
| Authors of publication | Lu, Lei; Yang, Ping; Li, Bing; Shi, Lin-Fang; Cao, Hua-Ru |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | m1527 |
| a | 9.664 ± 0.0019 Å |
| b | 13.052 ± 0.003 Å |
| c | 15.947 ± 0.003 Å |
| α | 88.66 ± 0.03° |
| β | 84.8 ± 0.03° |
| γ | 85.72 ± 0.03° |
| Cell volume | 1997.3 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1183 |
| Residual factor for significantly intense reflections | 0.05 |
| Weighted residual factors for significantly intense reflections | 0.1043 |
| Weighted residual factors for all reflections included in the refinement | 0.1658 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.142 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181292 (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 2/23/70. |
2237065.cif 2237065.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. |
2237065.cif 2237065.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2237065.cif 2237065.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. | 2237065.cif 2237065.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. |
2237065.cif 2237065.hkl |
| 71344 | 2013-01-18 | cif/ Adding structures of 2237065 via cif-deposit CGI script. |
2237065.cif |
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Users of the data should acknowledge the original authors of the
structural data.