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Information card for entry 2228320
Preview
| Coordinates | 2228320.cif |
|---|---|
| Structure factors | 2228320.hkl |
| Original IUCr paper | HTML |
| Chemical name | μ-Oxido-bis{[2,2-bis(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)acetato-\ κ^3^<i>N</i>^2^,<i>O</i>,<i>N</i>^2'^]chloridooxidomolybdenum(V)} monohydrate |
|---|---|
| Formula | C24 H32 Cl2 Mo2 N8 O8 |
| Calculated formula | C24 H32 Cl2 Mo2 N8 O8 |
| SMILES | [Mo]12(Cl)(=O)(O[Mo]34(Cl)(=O)OC(=O)C(n5[n]3c(cc5C)C)n3[n]4c(cc3C)C)OC(=O)C(n3[n]1c(cc3C)C)n1[n]2c(cc1C)C.O |
| Title of publication | μ-Oxido-bis{[2,2-bis(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)acetato-κ^3^<i>N</i>^2^,<i>O</i>,<i>N</i>^2'^]chloridooxidomolybdenum(V)} monohydrate |
| Authors of publication | Golobič, Amalija; Čeh, Boris |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | m1648 - m1649 |
| a | 14.6869 ± 0.0001 Å |
| b | 20.6499 ± 0.0002 Å |
| c | 21.0082 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6371.43 ± 0.1 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.067 |
| Residual factor for significantly intense reflections | 0.038 |
| Weighted residual factors for all reflections | 0.039 |
| Weighted residual factors for all reflections included in the refinement | 0.028 |
| Goodness-of-fit parameter for all reflections | 1.416 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.16 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181204 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/83. |
2228320.cif 2228320.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2228320.cif 2228320.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228320.cif 2228320.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2228320.cif 2228320.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228320.cif 2228320.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228320.cif 2228320.hkl |
| 5775 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228312, 2228313, 2228314, 2228315, 2228316, 2228317, 2228318, 2228319, 2228320, 2228321 via cif-deposit CGI script. |
2228320.cif |
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Users of the data should acknowledge the original authors of the
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