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Information card for entry 4308954
Preview
| Coordinates | 4308954.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32 H84 Cd4 Cl8 O34 P8 |
|---|---|
| Calculated formula | C32 H84 Cd4 Cl8 O34 P8 |
| SMILES | C1(P2(=[O][Cd]345([OH2])[O]6[Cd]78([OH2])([O]=P9(C(P(O7)(=[O][Cd]([OH2])([OH]C)([OH]C)(O9)[O]=P6(C(P(=O)(O5)OC(C)C)(Cl)Cl)OC(C)C)OC(C)C)(Cl)Cl)OC(C)C)[O]4P(C(P(=O)(O8)OC(C)C)(Cl)Cl)(=[O][Cd]([OH2])([OH]C)([OH]C)(O2)[O]=P1(O3)OC(C)C)OC(C)C)OC(C)C)(Cl)Cl.O.O |
| Title of publication | Structures of Bisphosphonate Metal Complexes: Zinc and Cadmium Complexes of Clodronate and Its Partial Ester Derivatives |
| Authors of publication | Mervi Kontturi; Elina Laurila; Riikka Mattsson; Sirpa Peräniemi; Jouko J. Vepsäläinen; Markku Ahlgrén |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2005 |
| Journal volume | 44 |
| Pages of publication | 2400 - 2406 |
| a | 13.9504 ± 0.0002 Å |
| b | 12.3418 ± 0.0002 Å |
| c | 21.092 ± 0.0002 Å |
| α | 90° |
| β | 94.1647 ± 0.001° |
| γ | 90° |
| Cell volume | 3621.88 ± 0.09 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 | 0.0284 |
| Residual factor for significantly intense reflections | 0.0239 |
| Weighted residual factors for significantly intense reflections | 0.0581 |
| Weighted residual factors for all reflections included in the refinement | 0.0602 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179127 (current) | 2016-03-23 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/89. |
4308954.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4308954.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4308954.cif |
| 1526 | 2010-09-26 | cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming). |
4308954.cif |
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