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Information card for entry 2230706
Preview
| Coordinates | 2230706.cif |
|---|---|
| Structure factors | 2230706.hkl |
| Original IUCr paper | HTML |
| Chemical name | Propane-1,2-diaminium bis(pyridine-2,6-dicarboxylato- κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)mercurate(II) dihydrate |
|---|---|
| Formula | C17 H22 Hg N4 O10 |
| Calculated formula | C17 H22 Hg N4 O10 |
| SMILES | C1(O[Hg]234([n]5c1cccc5C(O2)=O)[n]1c(C(=O)O4)cccc1C(=O)O3)=O.C(C(C)[NH3+])[NH3+].O.O |
| Title of publication | Propane-1,2-diaminium bis(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)mercurate(II) dihydrate |
| Authors of publication | Agah, Ali Akbar; Saadati Moshtaghin, Hamid Reza; Notash, Behrouz; Amiri Rudbari, Hadi; Bruno, Giuseppe |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | m983 |
| a | 8.627 ± 0.003 Å |
| b | 10.253 ± 0.004 Å |
| c | 13.307 ± 0.005 Å |
| α | 86.33 ± 0.01° |
| β | 74.08 ± 0.02° |
| γ | 65.18 ± 0.01° |
| Cell volume | 1025.6 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0177 |
| Residual factor for significantly intense reflections | 0.0167 |
| Weighted residual factors for significantly intense reflections | 0.0408 |
| Weighted residual factors for all reflections included in the refinement | 0.0412 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.125 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181229 (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 2/23/07. |
2230706.cif 2230706.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. |
2230706.cif 2230706.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230706.cif 2230706.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. | 2230706.cif 2230706.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230706.cif 2230706.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2230706.cif 2230706.hkl |
| 23021 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230706 via cif-deposit CGI script. |
2230706.cif |
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Users of the data should acknowledge the original authors of the
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