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Information card for entry 3500005
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| Coordinates | 3500005.cif |
|---|---|
| Structure factors | 3500005.hkl |
| Formula | C22 H25 N14 O9.75 Pd Pt |
|---|---|
| Calculated formula | C22 H25 N14 O9.75 Pd Pt |
| SMILES | [O-]N(=O)=O.O=c1ccn([Pd]2([n]3cccc4c3c3[n]2cccc3cc4)n2ccc(=O)n3c2[n]2cn3)c3n1nc[n]3[Pt]2([NH3])[NH3].[O-]N(=O)=O.O.O.O |
| Authors of publication | Mohammad Abul Haj; Miguel Quirós; Juan M. Salas |
| Journal of publication | Personal communication to COD |
| Year of publication | 2011 |
| a | 26.13 ± 0.003 Å |
| b | 16.618 ± 0.002 Å |
| c | 9.5517 ± 0.001 Å |
| α | 90° |
| β | 102.083 ± 0.009° |
| γ | 90° |
| Cell volume | 4055.7 ± 0.8 Å3 |
| Cell temperature | 297 ± 1 K |
| Ambient diffraction temperature | 297 ± 1 K |
| Number of distinct elements | 6 |
| Space group number | 12 |
| Hermann-Mauguin space group symbol | C 1 2/m 1 |
| Hall space group symbol | -C 2y |
| Residual factor for all reflections | 0.1823 |
| Residual factor for significantly intense reflections | 0.1103 |
| Weighted residual factors for significantly intense reflections | 0.2492 |
| Weighted residual factors for all reflections included in the refinement | 0.3005 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.174 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 188514 (current) | 2016-11-16 | cif/3/50/00 Marking attached hydrogen atoms in entries 3500005, 3500010, 3500013, 3500042. |
3500005.cif 3500005.hkl |
| 181860 | 2016-04-06 | hkl/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in range 7. |
3500005.cif 3500005.hkl |
| 180707 | 2016-04-02 | hkl/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 3. |
3500005.cif 3500005.hkl |
| 176722 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 3. |
3500005.cif 3500005.hkl |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
3500005.cif 3500005.hkl |
| 34320 | 2012-02-24 | hkl/ Reorganizing all Fobs directories (.hkl files) into a prefix tree directory. |
3500005.cif 3500005.hkl |
| 24561 | 2011-09-02 | ../uploads/cif-deposit/cod/hkl Adding Fobs of 3500005 via cif-deposit CGI script. |
3500005.cif 3500005.hkl |
| 24560 | 2011-09-02 | ../uploads/cif-deposit/cod/cif Adding structures of 3500005 via cif-deposit CGI script. |
3500005.cif |
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Users of the data should acknowledge the original authors of the
structural data.