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Information card for entry 1512735
Preview
| Coordinates | 1512735.cif |
|---|---|
| External links | PubChem |
| Formula | C10 H22 Mn N4 O16 P4 |
|---|---|
| Calculated formula | C10 H22 Mn N4 O16 P4 |
| SMILES | [Mn]12(OP(=O)(O)C(P(=O)(O1)O)(O)Cn1c[nH+]cc1)([OH2])(OP(=O)(O)C(P(=O)(O2)O)(O)Cn1c[nH+]cc1)[OH2] |
| Title of publication | Crystal structure and magnetic properties of two new zoledronate complexes: A Mn dimer [Mn(II)(H3Zol)2(H2O)2] and a Fe15 molecular cluster [Fe(III)15(HZol)10(H2Zol)2 (H2O)12(Cl4:(H2O)2)Cl7(H2O)65] (where H4Zol: C5H10N2O7P2 is zoledronic acid) |
| Authors of publication | Eleonora Freire; Mariano Quintero; Daniel Vega; Ricardo Baggio |
| Journal of publication | Inorganica Chimica Acta |
| Year of publication | 2012 |
| Journal volume | 393 |
| Pages of publication | 229 - 236 |
| a | 7.481 ± 0.0015 Å |
| b | 8.603 ± 0.0017 Å |
| c | 9.73 ± 0.0019 Å |
| α | 105.32 ± 0.03° |
| β | 110.9 ± 0.03° |
| γ | 97.48 ± 0.03° |
| Cell volume | 546.4 ± 0.3 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0571 |
| Residual factor for significantly intense reflections | 0.0342 |
| Weighted residual factors for significantly intense reflections | 0.0889 |
| Weighted residual factors for all reflections included in the refinement | 0.0966 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1512735.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1512735.cif |
| 90810 | 2013-11-18 | cif/ Adding structures of 1512735 via cif-deposit CGI script. |
1512735.cif |
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Users of the data should acknowledge the original authors of the
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