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Information card for entry 2017857
Preview
| Coordinates | 2017857.cif |
|---|---|
| Structure factors | 2017857.hkl |
| Original IUCr paper | HTML |
| Chemical name | hexaaqua nickel(II) bissulfato-1,4,8,11-tetraazacyclotetradecane nickelate(II) dihydrate |
|---|---|
| Formula | C10 H40 N4 Ni2 O16 S2 |
| Calculated formula | C10 H40 N4 Ni2 O16 S2 |
| SMILES | O(S(=O)(=O)[O-])[Ni]123([NH]4CCC[NH]3CC[NH]1CCC[NH]2CC4)OS(=O)(=O)[O-].[OH2][Ni]([OH2])([OH2])([OH2])([OH2])[OH2].O.O |
| Title of publication | Hexaaquanickel(II) disulfato(1,4,8,11-tetraazacyclotetradecane)nickelate(II) dihydrate |
| Authors of publication | Churchard, Andrew James; Cyrański, Michał Ksawery; Grochala, Wojciech |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 9 |
| Pages of publication | m263 - m265 |
| a | 8.0997 ± 0.0007 Å |
| b | 8.436 ± 0.0006 Å |
| c | 9.3521 ± 0.0009 Å |
| α | 98.558 ± 0.007° |
| β | 99.869 ± 0.008° |
| γ | 91.64 ± 0.007° |
| Cell volume | 621.59 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0247 |
| Residual factor for significantly intense reflections | 0.0179 |
| Weighted residual factors for significantly intense reflections | 0.0394 |
| Weighted residual factors for all reflections included in the refinement | 0.0402 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.945 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180847 (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 2/01/78. |
2017857.cif 2017857.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2017857.cif 2017857.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017857.cif 2017857.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. | 2017857.cif 2017857.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017857.cif 2017857.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2017857.cif 2017857.hkl |
| 4165 | 2010-12-16 | ../uploads/cif-deposit/cod/cif Adding structures of 2017857 via cif-deposit CGI script. |
2017857.cif |
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Users of the data should acknowledge the original authors of the
structural data.