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Information card for entry 7011200
Preview
| Coordinates | 7011200.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | Ca Na4 O18 P6 |
|---|---|
| Calculated formula | Ca Na4 O18 P6 |
| SMILES | [O-]P1(=O)OP(=O)(OP(=O)(O1)[O-])[O-].[Ca+2].[Na+].[Na+].[Na+].O=P1([O-])OP(=O)(OP(=O)(O1)[O-])[O-].[Na+] |
| Title of publication | Structure of calcium tetrasodium bis-cyclotriphosphate CaNa4(P3O9)2 by X-ray diffraction and solid-state NMR |
| Authors of publication | Abrahams, Isaac; Hawkes, Geoffery E.; Ahmed, A.; Franks, Katrin; Knowles, Jonathan C.; Bodart, Philippe R.; Nunes, Teresa |
| Journal of publication | Journal of the Chemical Society, Dalton Transactions |
| Year of publication | 2002 |
| Journal issue | 8 |
| Pages of publication | 1800 |
| a | 13.069 ± 0.002 Å |
| b | 8.054 ± 0.002 Å |
| c | 14.164 ± 0.003 Å |
| α | 90° |
| β | 94.6 ± 0.02° |
| γ | 90° |
| Cell volume | 1486.1 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0631 |
| Residual factor for significantly intense reflections | 0.0455 |
| Weighted residual factors for significantly intense reflections | 0.1265 |
| Weighted residual factors for all reflections included in the refinement | 0.134 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
7011200.cif |
| 179816 | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/12. |
7011200.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7011200.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7011200.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7011200.cif |
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Users of the data should acknowledge the original authors of the
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