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Information card for entry 2235861
Preview
| Coordinates | 2235861.cif |
|---|---|
| Structure factors | 2235861.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Tris(ethylenediamine-κ^2^<i>N</i>,<i>N</i>')nickel(II) bis(dimethyl phosphate) |
|---|---|
| Formula | C10 H36 N6 Ni O8 P2 |
| Calculated formula | C10 H36 N6 Ni O8 P2 |
| SMILES | C1C[NH2][Ni]23([NH2]1)([NH2]CC[NH2]2)[NH2]CC[NH2]3.COP(=O)([O-])OC.COP(=O)([O-])OC |
| Title of publication | Tris(ethylenediamine-κ^2^<i>N</i>,<i>N</i>')nickel(II) bis(dimethyl phosphate) |
| Authors of publication | Rafizadeh, Masoud; Saadati Moshtaghin, Hamid Reza; Amani, Vahid |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | m1032 |
| a | 9.2553 ± 0.0005 Å |
| b | 12.4913 ± 0.0005 Å |
| c | 18.19 ± 0.001 Å |
| α | 90° |
| β | 90.156 ± 0.004° |
| γ | 90° |
| Cell volume | 2102.95 ± 0.18 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0411 |
| Residual factor for significantly intense reflections | 0.0336 |
| Weighted residual factors for significantly intense reflections | 0.0821 |
| Weighted residual factors for all reflections included in the refinement | 0.0848 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2235861.cif 2235861.hkl |
| 181280 | 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 2/23/58. |
2235861.cif 2235861.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. |
2235861.cif 2235861.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235861.cif 2235861.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. | 2235861.cif 2235861.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235861.cif 2235861.hkl |
| 65936 | 2012-09-06 | cif/ Adding structures of 2235861 via cif-deposit CGI script. |
2235861.cif |
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Users of the data should acknowledge the original authors of the
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