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Information card for entry 2105870
Preview
| Coordinates | 2105870.cif |
|---|---|
| Structure factors | 2105870.hkl |
| Original IUCr paper | HTML |
| Formula | C84 H88 Mg3 N4 O16 P6 |
|---|---|
| Calculated formula | C84 H88 Mg3 N4 O16 P6 |
| SMILES | [Mg]1([O]=CN(C)C)([O]=CN(C)C)[O]=P(c2ccccc2)(c2ccccc2)O[Mg]2([O]=P(O1)(c1ccccc1)c1ccccc1)[O]=P(c1ccccc1)(c1ccccc1)O[Mg]1([O]=P(O2)(c2ccccc2)c2ccccc2)[O]=P(c2ccccc2)(c2ccccc2)O[Mg]2([O]=CN(C)C)([O]=CN(C)C)([O]=P(O1)(c1ccccc1)c1ccccc1)[O]=P(c1ccccc1)(c1ccccc1)O[Mg]1([O]=P(O2)(c2ccccc2)c2ccccc2)[O]=P(c2ccccc2)(c2ccccc2)O[Mg]([O]=P(O1)(c1ccccc1)c1ccccc1)(OP(c1ccccc1)(c1ccccc1)=O)OP(c1ccccc1)(c1ccccc1)=O.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C |
| Title of publication | Linear alkaline earth metal phosphinate coordination polymers: synthesis and structural characterization |
| Authors of publication | Rood, Jeffrey A.; Huttenstine, Ashley L.; Schmidt, Zachery A.; White, Michael R.; Oliver, Allen G. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | 602 - 607 |
| a | 12.7538 ± 0.0005 Å |
| b | 22.3294 ± 0.0009 Å |
| c | 15.0157 ± 0.0006 Å |
| α | 90° |
| β | 103.175 ± 0.002° |
| γ | 90° |
| Cell volume | 4163.7 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0485 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.0871 |
| Weighted residual factors for all reflections included in the refinement | 0.0945 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181877 (current) | 2016-04-06 | hkl/2/10/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/10/58. |
2105870.cif 2105870.hkl |
| 180916 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/58. |
2105870.cif 2105870.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105870.cif 2105870.hkl |
| 115011 | 2014-06-01 | cif/ hkl/ Adding structures of 2105870, 2105871, 2105872, 2105873 via cif-deposit CGI script. |
2105870.cif 2105870.hkl |
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Users of the data should acknowledge the original authors of the
structural data.