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Information card for entry 2228399
Preview
| Coordinates | 2228399.cif |
|---|---|
| Structure factors | 2228399.hkl |
| Original IUCr paper | HTML |
| Chemical name | [μ-1,3-Bis(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl-κ<i>N</i>^2^)propan- 2-olato-κ^2^<i>O</i>:<i>O</i>]bis[(ethanol-κ<i>O</i>)zinc(II)] bis(perchlorate) |
|---|---|
| Formula | C30 H50 Cl2 N8 O12 Zn2 |
| Calculated formula | C30 H50 Cl2 N8 O12 Zn2 |
| SMILES | Cc1cc(C)n2[n]1[Zn]13([OH]CC)[n]4c(cc(C)n4CC5[O]3[Zn]3([n]4c(C)cc(C)n4C5)([n]4c(cc(C)n4CC([O]13)C2)C)[OH]CC)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O |
| Title of publication | [μ-1,3-Bis(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl-κ<i>N</i>^2^)propan-2-olato-κ^2^<i>O</i>:<i>O</i>]bis[(ethanol-κ<i>O</i>)zinc(II)] bis(perchlorate) |
| Authors of publication | Tian, Da-Min; Shi, Chong-Yu |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | m1520 |
| a | 8.857 ± 0.0018 Å |
| b | 11.148 ± 0.002 Å |
| c | 11.3 ± 0.002 Å |
| α | 111.13 ± 0.03° |
| β | 100.4 ± 0.03° |
| γ | 100.11 ± 0.03° |
| Cell volume | 987.8 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0332 |
| Residual factor for significantly intense reflections | 0.0299 |
| Weighted residual factors for significantly intense reflections | 0.0812 |
| Weighted residual factors for all reflections included in the refinement | 0.083 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| 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. |
2228399.cif 2228399.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228399.cif 2228399.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228399.cif 2228399.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. | 2228399.cif 2228399.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228399.cif 2228399.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228399.cif 2228399.hkl |
| 5783 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228392, 2228393, 2228394, 2228395, 2228396, 2228397, 2228398, 2228399, 2228400, 2228401 via cif-deposit CGI script. |
2228399.cif |
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Users of the data should acknowledge the original authors of the
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