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Information card for entry 7005019
Preview
| Coordinates | 7005019.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C80 H78 B2 F8 N24 Ni4 O8 |
|---|---|
| Calculated formula | C80 H76 B2 F8 N24 Ni4 O8 |
| SMILES | [Ni]12345[n]6cc[n]7[Ni]89%10([N](=C(O)c7c6C(=O)N1CCc1[n]2cccc1)CCc1[n]8cccc1)[n]1cc[n]2[Ni]678([n]%11cc[n]%12[Ni]%13%14%15(N(C(=O)c%12c%11C(O)=[N]6CCc6[n]7cccc6)CCc6[n]%13cccc6)[n]6cc[n]3c(c6C(O)=[N]%14CCc3[n]%15cccc3)C(=O)N4CCc3[n]5cccc3)[N](=C(O)c2c1C(=O)N9CCc1[n]%10cccc1)CCc1[n]8cccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-] |
| Title of publication | A [2 x 2] nickel(ii) grid and a copper(ii) square result from differing binding modes of a pyrazine-based diamide ligand. |
| Authors of publication | Klingele, Julia; Boas, John F.; Pilbrow, John R.; Moubaraki, Boujemaa; Murray, Keith S.; Berry, Kevin J.; Hunter, Keith A.; Jameson, Geoffrey B.; Boyd, Peter D. W.; Brooker, Sally |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2007 |
| Journal issue | 6 |
| Pages of publication | 633 - 645 |
| a | 21.7134 ± 0.0003 Å |
| b | 21.8434 ± 0.0003 Å |
| c | 26.2468 ± 0.0001 Å |
| α | 108.823 ± 0.001° |
| β | 103.04 ± 0.001° |
| γ | 90.721 ± 0.001° |
| Cell volume | 11429.8 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.1484 |
| Residual factor for significantly intense reflections | 0.0629 |
| Weighted residual factors for significantly intense reflections | 0.1392 |
| Weighted residual factors for all reflections included in the refinement | 0.1629 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.746 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179754 (current) | 2016-03-25 | cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/50. |
7005019.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7005019.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7005019.cif |
| 1186 | 2010-06-03 | Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing. | 7005019.cif |
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