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Information card for entry 7202025
Preview
| Coordinates | 7202025.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C6 H15 Ba Cl2 N O8 P2 |
|---|---|
| Calculated formula | C6 H15 Ba Cl2 N O8 P2 |
| Title of publication | A structural study of alkaline earth metal complexes of (dichloromethylene)bisphosphonic acid P-morpholinium- and P-pyrrolidinium-P′-methyl esters |
| Authors of publication | Jokiniemi, Jonna; Peräniemi, Sirpa; Vepsäläinen, Jouko J.; Ahlgrén, Markku |
| Journal of publication | CrystEngComm |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 8 |
| Pages of publication | 1011 |
| a | 8.6449 ± 0.0002 Å |
| b | 6.1356 ± 0.0001 Å |
| c | 28.8664 ± 0.0005 Å |
| α | 90° |
| β | 98.332 ± 0.001° |
| γ | 90° |
| Cell volume | 1514.96 ± 0.05 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0202 |
| Residual factor for significantly intense reflections | 0.017 |
| Weighted residual factors for significantly intense reflections | 0.0377 |
| Weighted residual factors for all reflections included in the refinement | 0.0388 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180351 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/20. |
7202025.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7202025.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7202025.cif |
| 1173 | 2010-05-16 | cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing. | 7202025.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.