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Information card for entry 4312252
Preview
| Coordinates | 4312252.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Compound 6 |
|---|---|
| Formula | C56 H77 Br N12 Na3 Ni4 O21.5 |
| Calculated formula | C56 H77 Br N12 Na3 Ni4 O21.5 |
| SMILES | [Ni]12345[n]6ccn(C)c6C[N]1(CC(=O)O5)Cc1c5[O]2[Ni]26([n]7ccn(C)c7C[N]2(CC(=O)O6)Cc5cc(C)c1)(OC(=[O]3)C)[O]=C(O4)C.[Na+].[Ni]12345[n]6ccn(C)c6C[N]1(CC(=O)O5)Cc1c5[O]2[Ni]26([n]7ccn(C)c7C[N]2(CC(=O)O6)Cc5cc(C)c1)(OC(=[O]3)C)[O]=C(O4)C.[Br-].[Na+].[Na+].CO.O.CO.O |
| Title of publication | Nickel Complexes of Carboxylate-Containing Polydentate Ligands as Models for the Active Site of Urease |
| Authors of publication | Håkan Carlsson; Matti Haukka; Azzedine Bousseksou; Jean-Marc Latour; Ebbe Nordlander |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2004 |
| Journal volume | 43 |
| Pages of publication | 8252 - 8262 |
| a | 12.0778 ± 0.0002 Å |
| b | 22.9808 ± 0.0006 Å |
| c | 13.1273 ± 0.0003 Å |
| α | 90° |
| β | 97.835 ± 0.002° |
| γ | 90° |
| Cell volume | 3609.57 ± 0.14 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0545 |
| Residual factor for significantly intense reflections | 0.0478 |
| Weighted residual factors for significantly intense reflections | 0.1144 |
| Weighted residual factors for all reflections included in the refinement | 0.1174 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.103 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 289031 (current) | 2024-01-11 | Fixing Z values and formulae |
4312252.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4312252.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4312252.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4312252.cif |
| 5312 | 2011-01-03 | cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version. |
4312252.cif |
| 3757 | 2010-11-17 | ../uploads/cif-deposit/cod/cif Adding structures of 4312252 via cif-deposit CGI script. |
4312252.cif |
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