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Information card for entry 7012337
Preview
| Coordinates | 7012337.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C58 H68 N8 Ni2 O4 S8 |
|---|---|
| Calculated formula | C58 H60 N8 Ni2 O4 S8 |
| SMILES | [Ni]123[S]=C(S1)N(Cc1ccccc1)Cc1ccc([nH]1)C(C)(C)c1[nH]c(cc1)CN(C1=[S][Ni]4(S1)[S]=C(S4)N(Cc1ccc([nH]1)C(C)(C)c1ccc([nH]1)CN(Cc1ccccc1)C(=[S]2)S3)Cc1ccccc1)Cc1ccccc1.O.O.O.O |
| Title of publication | Pyrrole-based metallo-macrocycles and cryptands |
| Authors of publication | Beer, Paul D.; Cheetham, Andrew G.; Drew, Michael G. B.; Fox, O. Danny; Hayes, Elizabeth J.; Rolls, Toby D. |
| Journal of publication | Dalton Transactions |
| Year of publication | 2003 |
| Journal issue | 4 |
| Pages of publication | 603 |
| a | 12.996 ± 0.017 Å |
| b | 16.75 ± 0.02 Å |
| c | 17.05 ± 0.02 Å |
| α | 68.672 ± 0.01° |
| β | 83.409 ± 0.01° |
| γ | 80.283 ± 0.01° |
| Cell volume | 3402 ± 7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1638 |
| Residual factor for significantly intense reflections | 0.0991 |
| Weighted residual factors for significantly intense reflections | 0.2479 |
| Weighted residual factors for all reflections included in the refinement | 0.2628 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.954 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179827 (current) | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/23. |
7012337.cif |
| 134621 | 2015-04-02 | The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script. |
7012337.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7012337.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7012337.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7012337.cif |
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Users of the data should acknowledge the original authors of the
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