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Information card for entry 2018086
Preview
| Coordinates | 2018086.cif |
|---|---|
| Structure factors | 2018086.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>trans</i>-diaquabis(<i>N</i>,<i>N</i>',<i>N</i>''-tricyclohexylphosphoric triamide-κ<i>O</i>)copper(II) dinitrate– <i>N</i>,<i>N</i>',<i>N</i>''-tricyclohexylphosphoric triamide (1/2) |
|---|---|
| Formula | C72 H148 Cu N14 O12 P4 |
| Calculated formula | C72 H148 Cu N14 O12 P4 |
| SMILES | C1(CCCCC1)NP(NC1CCCCC1)(NC1CCCCC1)=[O][Cu]([OH2])([O]=P(NC1CCCCC1)(NC1CCCCC1)NC1CCCCC1)[OH2].N(P(=O)(NC1CCCCC1)NC1CCCCC1)C1CCCCC1.N(=O)(=O)[O-].N(P(=O)(NC1CCCCC1)NC1CCCCC1)C1CCCCC1.N(=O)(=O)[O-] |
| Title of publication | The hydrogen-bonded dimers of <i>N</i>,<i>N</i>',<i>N</i>''-tricyclohexylphosphoric triamide in new tin(IV) and copper(II) complexes |
| Authors of publication | Pourayoubi, Mehrdad; Golen, James A.; Rostami Chaijan, Mahnaz; Divjakovic, Vladimir; Negari, Monireh; Rheingold, Arnold L. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | m160 - m164 |
| a | 15.4495 ± 0.0012 Å |
| b | 18.6924 ± 0.0014 Å |
| c | 16.5229 ± 0.0012 Å |
| α | 90° |
| β | 116.656 ± 0.001° |
| γ | 90° |
| Cell volume | 4264.5 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0658 |
| Residual factor for significantly intense reflections | 0.0432 |
| Weighted residual factors for significantly intense reflections | 0.0956 |
| Weighted residual factors for all reflections included in the refinement | 0.1058 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288505 (current) | 2023-12-22 | Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name. |
2018086.cif 2018086.hkl |
| 180849 | 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 2/01/80. |
2018086.cif 2018086.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. |
2018086.cif 2018086.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018086.cif 2018086.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. | 2018086.cif 2018086.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2018086.cif 2018086.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2018086.cif 2018086.hkl |
| 20225 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2018085, 2018086 via cif-deposit CGI script. |
2018086.cif |
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