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Information card for entry 2232858
Preview
| Coordinates | 2232858.cif |
|---|---|
| Structure factors | 2232858.hkl |
| Original IUCr paper | HTML |
| Chemical name | {1,2-Bis[(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl- κ<i>N</i>^2^)methyl]benzene}dichloridozinc(II) |
|---|---|
| Formula | C18 H22 Cl2 N4 Zn |
| Calculated formula | C18 H22 Cl2 N4 Zn |
| SMILES | [Zn]1(Cl)(Cl)[n]2n(c(cc2C)C)Cc2ccccc2Cn2[n]1c(cc2C)C |
| Title of publication | {1,2-Bis[(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl-κ<i>N</i>^2^)methyl]benzene}dichloridozinc(II) |
| Authors of publication | Guzei, Ilia A.; Spencer, Lara C.; Budhai, Asheena; Darkwa, James |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | m1715 - m1716 |
| a | 9.083 ± 0.0008 Å |
| b | 10.6375 ± 0.0009 Å |
| c | 11.9558 ± 0.001 Å |
| α | 111.853 ± 0.001° |
| β | 95.476 ± 0.001° |
| γ | 112.636 ± 0.001° |
| Cell volume | 950.39 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0255 |
| Residual factor for significantly intense reflections | 0.0237 |
| Weighted residual factors for significantly intense reflections | 0.0634 |
| Weighted residual factors for all reflections included in the refinement | 0.0648 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | Mo-Kα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181250 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/28. |
2232858.cif 2232858.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2232858.cif 2232858.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232858.cif 2232858.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. | 2232858.cif 2232858.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232858.cif 2232858.hkl |
| 31739 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232858 via cif-deposit CGI script. |
2232858.cif |
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Users of the data should acknowledge the original authors of the
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