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Information card for entry 7210411
Preview
| Coordinates | 7210411.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C62 H50 N22 Ni2 O42 U4 |
|---|---|
| Calculated formula | C62 H50 N22 Ni2 O42 U4 |
| SMILES | C1=[O][U]23(=O)(ON(=[O]2)=O)(=O)(OC=[O][U]24(O1)(=O)(=O)([O]=N(=O)O2)ON(=[O]4)=O)[O]=N(=O)O3.c12cccc[n]1[Ni]13([n]4c(cccc4)c4[n]1cccc4)([n]1c(c4cccc[n]34)cccc1)[n]1ccccc21.N1(=[O][U]23(=O)(=O)(O1)(ON(=[O]2)=O)ON(=[O]3)=O)=O.c1cccc2c3cccc[n]3[Ni]34([n]12)([n]1ccccc1c1[n]3cccc1)[n]1ccccc1c1cccc[n]41.N1(=[O][U]23(=O)(=O)(O1)(ON(=[O]2)=O)ON(=[O]3)=O)=O |
| Title of publication | Uranyl‒3d block metal ion heterometallic carboxylate complexes including additional chelating nitrogen donors |
| Authors of publication | Thuéry, Pierre |
| Journal of publication | CrystEngComm |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 33 |
| Pages of publication | 6533 |
| a | 11.0756 ± 0.0005 Å |
| b | 11.6861 ± 0.0004 Å |
| c | 17.838 ± 0.001 Å |
| α | 75.754 ± 0.003° |
| β | 77.852 ± 0.002° |
| γ | 69.903 ± 0.003° |
| Cell volume | 2081.34 ± 0.17 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0665 |
| Residual factor for significantly intense reflections | 0.0325 |
| Weighted residual factors for significantly intense reflections | 0.0498 |
| Weighted residual factors for all reflections included in the refinement | 0.0549 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.898 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180435 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/04. |
7210411.cif |
| 87619 | 2013-08-27 | cif/ Adding structures of 7210411, 7210412, 7210413, 7210414, 7210415, 7210416, 7210417, 7210418 via cif-deposit CGI script. |
7210411.cif |
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Users of the data should acknowledge the original authors of the
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