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Information card for entry 4116981
Preview
| Coordinates | 4116981.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C34 H48 Cl2 N8 Ni2 O14 |
|---|---|
| Calculated formula | C35 H48 Cl2 N10 Ni2 O13 |
| SMILES | [Ni]1234([O]5[Ni]67([O]=C(O1)C)[N](CC5C[N]2(Cc1[n]3c(ccc1)C)Cc1[n]4c(ccc1)C)(Cc1[n]6c(ccc1)C)Cc1[n]7c(ccc1)C)[O]=C(N)N.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O=C(N)N |
| Title of publication | Structures and Catalytic Activities of Carboxylate-Bridged Dinickel(II) Complexes as Models for the Metal Center of Urease |
| Authors of publication | Kazuya Yamaguchi; Shouzou Koshino; Fumio Akagi; Masatatsu Suzuki; Akira Uehara; Shinnichiro Suzuki |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 1997 |
| Journal volume | 119 |
| Pages of publication | 5752 - 5753 |
| a | 13.971 ± 0.007 Å |
| b | 14.474 ± 0.005 Å |
| c | 12.479 ± 0.006 Å |
| α | 93.47 ± 0.03° |
| β | 116.46 ± 0.04° |
| γ | 92.49 ± 0.04° |
| Cell volume | 2248 ± 1.9 Å3 |
| Cell temperature | 298 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 significantly intense reflections | 0.0604 |
| Weighted residual factors for significantly intense reflections | 0.0641 |
| Goodness-of-fit parameter for significantly intense reflections | 4.6645 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoK-alpha |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4116981.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. |
4116981.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4116981.cif |
| 73206 | 2013-02-14 | cif/ Adding structures of 4116981 via cif-deposit CGI script. |
4116981.cif |
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