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Information card for entry 2236179
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| Coordinates | 2236179.cif |
|---|---|
| Structure factors | 2236179.hkl |
| Original IUCr paper | HTML |
| Chemical name | Triaqua[2,2'-(propane-1,3-diyl)bis(5-carboxy-1<i>H</i>-imidazole-4-carboxylato- κ^2^<i>N</i>^3^,<i>O</i>^4^)]calcium(II) tetrahydrate |
|---|---|
| Formula | C13 H24 Ca N4 O15 |
| Calculated formula | C13 H24 Ca N4 O15 |
| SMILES | [Ca]123(OC(=O)c5[n]2c([nH]c5C(=O)O)CCCc2[n]3c(c([nH]2)C(=O)O)C(=O)O1)([OH2])([OH2])[OH2].O.O.O.O |
| Title of publication | Triaqua[2,2'-(propane-1,3-diyl)bis(5-carboxy-1<i>H</i>-imidazole-4-carboxylato-κ^2^<i>N</i>^3^,<i>O</i>^4^)]calcium(II) tetrahydrate |
| Authors of publication | Du, Ling-Zhi; Li, Xia |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 9 |
| Pages of publication | m1199 - m1200 |
| a | 6.7794 ± 0.0012 Å |
| b | 12.172 ± 0.002 Å |
| c | 13.718 ± 0.002 Å |
| α | 98.776 ± 0.002° |
| β | 102.42 ± 0.002° |
| γ | 90.444 ± 0.002° |
| Cell volume | 1091.6 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0909 |
| Residual factor for significantly intense reflections | 0.0476 |
| Weighted residual factors for significantly intense reflections | 0.084 |
| Weighted residual factors for all reflections included in the refinement | 0.0982 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181283 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/61. |
2236179.cif 2236179.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2236179.cif 2236179.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236179.cif 2236179.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. | 2236179.cif 2236179.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236179.cif 2236179.hkl |
| 69739 | 2012-12-21 | cif/ Adding structures of 2236179 via cif-deposit CGI script. |
2236179.cif |
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Users of the data should acknowledge the original authors of the
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