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Information card for entry 2231058
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| Coordinates | 2231058.cif |
|---|---|
| Structure factors | 2231058.hkl |
| Original IUCr paper | HTML |
| Chemical name | Poly[(μ-2-acetoxybenzoato)(2-acetoxybenzoato)-μ-aqua-mercury(II)] |
|---|---|
| Formula | C36 H32 Hg2 O18 |
| Calculated formula | C36 H32 Hg2 O18 |
| SMILES | C(=O)(c1ccccc1OC(=O)C)O[Hg]1(OC(=O)c2ccccc2OC(=O)C)[OH2][Hg](OC(=O)c2ccccc2OC(=O)C)(OC(=O)c2ccccc2OC(=O)C)[OH2]1 |
| Title of publication | Poly[(μ-2-acetoxybenzoato)(2-acetoxybenzoato)-μ-aqua-mercury(II)] |
| Authors of publication | PrakashaReddy, J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | m1151 |
| a | 6.1851 ± 0.0009 Å |
| b | 10.1359 ± 0.0017 Å |
| c | 15.453 ± 0.002 Å |
| α | 100.308 ± 0.007° |
| β | 98.7 ± 0.008° |
| γ | 100.667 ± 0.007° |
| Cell volume | 919.5 ± 0.2 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0543 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for all reflections | 0.0924 |
| Weighted residual factors for significantly intense reflections | 0.0809 |
| Weighted residual factors for all reflections included in the refinement | 0.0924 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9668 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181232 (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 2/23/10. |
2231058.cif 2231058.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. |
2231058.cif 2231058.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231058.cif 2231058.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. | 2231058.cif 2231058.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231058.cif 2231058.hkl |
| 26950 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231058 via cif-deposit CGI script. |
2231058.cif |
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Users of the data should acknowledge the original authors of the
structural data.