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Information card for entry 2105873
Preview
| Coordinates | 2105873.cif |
|---|---|
| Structure factors | 2105873.hkl |
| Original paper (by DOI) | HTML |
| Formula | C30 H34 Ba N2 O6 P2 |
|---|---|
| Calculated formula | C30 H34 Ba N2 O6 P2 |
| SMILES | C(=O)N(C)C.c1(ccccc1)P(=O)([O-])c1ccccc1.[Ba+2].C(=O)N(C)C.c1(ccccc1)P(=O)([O-])c1ccccc1 |
| 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 | 9.6068 ± 0.0007 Å |
| b | 6.0118 ± 0.0004 Å |
| c | 26.6405 ± 0.0019 Å |
| α | 90° |
| β | 98.033 ± 0.001° |
| γ | 90° |
| Cell volume | 1523.5 ± 0.19 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0235 |
| Residual factor for significantly intense reflections | 0.0176 |
| Weighted residual factors for significantly intense reflections | 0.039 |
| Weighted residual factors for all reflections included in the refinement | 0.0414 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| 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. |
2105873.cif 2105873.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. |
2105873.cif 2105873.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. |
2105873.cif 2105873.hkl |
| 115011 | 2014-06-01 | cif/ hkl/ Adding structures of 2105870, 2105871, 2105872, 2105873 via cif-deposit CGI script. |
2105873.cif 2105873.hkl |
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Users of the data should acknowledge the original authors of the
structural data.