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Information card for entry 2017672
Preview
| Coordinates | 2017672.cif |
|---|---|
| Structure factors | 2017672.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>catena</i>-Poly[[aquacalcium(II)]-μ~3~-[hydrogen 1-hydroxy-2-(imidazol-3-ium-1-yl)ethylidene-1,1-diphosphonato]- κ^5^<i>O</i>:<i>O</i>,<i>O</i>':<i>O</i>',<i>O</i>''] |
|---|---|
| Formula | C5 H10 Ca N2 O8 P2 |
| Calculated formula | C5 H10 Ca N2 O8 P2 |
| SMILES | [Ca+2].O=P(O)([O-])C(P(=O)([O-])[O-])(O)Cn1cc[nH+]c1.O |
| Title of publication | Zoledronate complexes. III. Two zoledronate complexes with alkaline earth metals: [Mg(C~5~H~9~N~2~O~7~P~2~)~2~(H~2~O)~2~] and [Ca(C~5~H~8~N~2~O~7~P~2~)(H~2~O)]~<i>n~</i> |
| Authors of publication | Freire, Eleonora; Vega, Daniel R.; Baggio, Ricardo |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 6 |
| Pages of publication | m166 - m170 |
| a | 13.7027 ± 0.0015 Å |
| b | 7.0429 ± 0.0008 Å |
| c | 11.004 ± 0.0012 Å |
| α | 90° |
| β | 94.007 ± 0.01° |
| γ | 90° |
| Cell volume | 1059.4 ± 0.2 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0486 |
| Residual factor for significantly intense reflections | 0.034 |
| Weighted residual factors for significantly intense reflections | 0.0826 |
| Weighted residual factors for all reflections included in the refinement | 0.0852 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.96 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180845 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/76. |
2017672.cif 2017672.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2017672.cif 2017672.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017672.cif 2017672.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2017672.cif 2017672.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017672.cif 2017672.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2017672.cif 2017672.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2017672.cif |
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Users of the data should acknowledge the original authors of the
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