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Information card for entry 4302655
Preview
| Coordinates | 4302655.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H43 N13 O7 Zn2 |
|---|---|
| Calculated formula | C23 H43 N13 O7 Zn2 |
| SMILES | [Zn]123(OC(=O)C)[N](N)=C(C)c4n1[n]1[Zn]5(OC(=O)C)([N](N)=C(c1c4C)C)[N](N)=C(C)c1n5[n]2c(c1C)C(=[N]3N)C.O=CN(C)C.O.O |
| Title of publication | Efficient Catalytic Phosphate Ester Cleavage by Binuclear Zinc(II) Pyrazolate Complexes as Functional Models of Metallophosphatases |
| Authors of publication | Larysa V. Penkova; Anna Maciąg; Elena V. Rybak-Akimova; Matti Haukka; Vadim A. Pavlenko; Turganbay S. Iskenderov; Henryk Kozłowski; Franc Meyer; Igor O. Fritsky |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2009 |
| Journal volume | 48 |
| Pages of publication | 6960 - 6971 |
| a | 10.562 ± 0.0003 Å |
| b | 11.829 ± 0.0005 Å |
| c | 13.219 ± 0.0005 Å |
| α | 81.2 ± 0.002° |
| β | 87.03 ± 0.002° |
| γ | 75.373 ± 0.002° |
| Cell volume | 1579.07 ± 0.1 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0608 |
| Residual factor for significantly intense reflections | 0.0376 |
| Weighted residual factors for significantly intense reflections | 0.0773 |
| Weighted residual factors for all reflections included in the refinement | 0.0852 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179064 (current) | 2016-03-22 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/26. |
4302655.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4302655.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4302655.cif |
| 1125 | 2010-04-25 | cif/4/ Adding CIFs for the Inorg-Chem-2009_11-24 deposition. |
4302655.cif |
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