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Information card for entry 2221554
Preview
Coordinates | 2221554.cif |
---|---|
Structure factors | 2221554.hkl |
Original IUCr paper | HTML |
Chemical name | Poly[[μ-aqua-aqua[μ~4~-ethyl (dichloromethylene)diphosphonato]sesquicalcium(II)] acetone hemisolvate 4.5-hydrate] |
---|---|
Formula | C9 H42 Ca3 Cl4 O26 P4 |
Calculated formula | C9 H42 Ca3 Cl4 O26 P4 |
SMILES | [Ca+2].[Ca+2].[Ca+2].[O-]P(=O)([O-])C(Cl)(Cl)P(=O)([O-])OCC.O.O.O.O.O.O.[O-]P(=O)([O-])C(Cl)(Cl)P(=O)([O-])OCC.O.O.O.O.O.O.O.O=C(C)C |
Title of publication | Poly[[μ-aqua-aqua[μ~4~-ethyl (dichloromethylene)diphosphonato]sesquicalcium(II)] acetone hemisolvate 4.5-hydrate] |
Authors of publication | Jokiniemi, Jonna; Peräniemi, Sirpa; Vepsäläinen, Jouko; Ahlgrén, Markku |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2009 |
Journal volume | 65 |
Journal issue | 4 |
Pages of publication | m436 - m437 |
a | 31.2205 ± 0.0003 Å |
b | 10.1546 ± 0.0001 Å |
c | 11.651 ± 0.0001 Å |
α | 90° |
β | 103.107 ± 0.001° |
γ | 90° |
Cell volume | 3597.51 ± 0.06 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 6 |
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 | 0.04 |
Residual factor for significantly intense reflections | 0.0303 |
Weighted residual factors for significantly intense reflections | 0.0687 |
Weighted residual factors for all reflections included in the refinement | 0.0728 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2221554.html
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Users of the data should acknowledge the original authors of the
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